 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/minusglu/Other Metals/crystal_high_Mo_Minus_Glu.com
 Output=/home/long/gaussian/Cu_coord output1/minusglu/Other Metals/crystal_high_Mo_Minus_Glu.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-4542.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      4545.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Apr-2020 
 ******************************************
 %chk=crystal_high_Mo_Minus_Glu.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 1
 C                    -1   -3.38421  -2.64813   3.07585 
 C                    0    -2.73863  -3.46725   1.92484 
 C                    0    -1.49739  -2.81055   1.39497 
 C                    0    -1.27392  -2.08412   0.23753 
 N                    0    -0.29332  -2.73519   2.11398 
 C                    0     0.60076  -1.97936   1.40317 
 N                    0     0.03139  -1.55903   0.26056 
 C                    -1   -2.04602   4.2085    2.70064 
 C                    0    -1.9803    4.34176   1.15513 
 C                    0    -0.93318   3.4485    0.55584 
 C                    0    -1.02178   2.22451  -0.0854 
 N                    0     0.44293   3.70945   0.65449 
 C                    0     1.13377   2.66777   0.09493 
 N                    0     0.27092   1.74174  -0.35444 
 C                    -1    5.2266    0.27954   2.43548 
 C                    0     5.77426  -0.0957    1.03963 
 C                    0     4.67616  -0.21931   0.01868 
 C                    0     3.31208  -0.0208    0.13203 
 N                    0     4.86958  -0.58792  -1.32181 
 C                    0     3.65549  -0.60345  -1.96254 
 N                    0     2.68518  -0.26264  -1.10308 
 H                    0    -4.30353  -3.13776   3.41808 
 H                    0    -3.63961  -1.63901   2.74029 
 H                    0    -2.7117   -2.56354   3.94037 
 H                    0    -3.4495   -3.55875   1.09715 
 H                    0    -2.52147  -4.48757   2.27163 
 H                    0    -1.9523   -1.93104  -0.592 
 H                    0    -0.11447  -3.17826   3.00647 
 H                    0     1.61067  -1.78453   1.7232 
 H                    0    -2.26736   3.17526   2.99267 
 H                    0    -2.83388   4.85465   3.10483 
 H                    0    -1.09922   4.5011    3.17344 
 H                    0    -2.95025   4.07248   0.72337 
 H                    0    -1.79578   5.38971   0.87986 
 H                    0    -1.90254   1.69377  -0.41549 
 H                    0     0.85441   4.54371   1.0541 
 H                    0     2.20738   2.62888   0.01413 
 H                    0     4.70554   1.24459   2.4144 
 H                    0     4.53502  -0.48468   2.81097 
 H                    0     6.05071   0.36281   3.15173 
 H                    0     6.32632  -1.04438   1.10709 
 H                    0     6.50008   0.66434   0.71561 
 H                    0     2.75332   0.27982   1.0023 
 H                    0     5.76084  -0.80894  -1.75028 
 H                    0     3.52282  -0.8561   -3.00244 
 O                    0    -0.6254   -0.32236  -2.6373 
 H                    0    -0.56952  -0.89574  -3.41995 
 H                    0    -1.62934   0.02055  -2.43502 
 Mo                   0     0.59644  -0.14986  -1.17335 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         Frozen                          !
 ! Y1    R(1,-2)                -2.6481         Frozen                          !
 ! Z1    R(1,-3)                 3.0758         Frozen                          !
 ! X8    R(8,-1)                -2.046          Frozen                          !
 ! Y8    R(8,-2)                 4.2085         Frozen                          !
 ! Z8    R(8,-3)                 2.7006         Frozen                          !
 ! X15   R(15,-1)                5.2266         Frozen                          !
 ! Y15   R(15,-2)                0.2795         Frozen                          !
 ! Z15   R(15,-3)                2.4355         Frozen                          !
 ! R1    R(1,2)                  1.5532         estimate D2E/DX2                !
 ! R2    R(1,22)                 1.0964         estimate D2E/DX2                !
 ! R3    R(1,23)                 1.0937         estimate D2E/DX2                !
 ! R4    R(1,24)                 1.0986         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5009         estimate D2E/DX2                !
 ! R6    R(2,25)                 1.0949         estimate D2E/DX2                !
 ! R7    R(2,26)                 1.0993         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3847         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4044         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4072         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.0825         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3696         estimate D2E/DX2                !
 ! R13   R(5,28)                 1.0123         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.344          estimate D2E/DX2                !
 ! R15   R(6,29)                 1.0772         estimate D2E/DX2                !
 ! R16   R(7,49)                 2.0883         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5526         estimate D2E/DX2                !
 ! R18   R(8,30)                 1.0963         estimate D2E/DX2                !
 ! R19   R(8,31)                 1.0962         estimate D2E/DX2                !
 ! R20   R(8,32)                 1.098          estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5012         estimate D2E/DX2                !
 ! R22   R(9,33)                 1.0953         estimate D2E/DX2                !
 ! R23   R(9,34)                 1.0991         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3846         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4041         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4059         estimate D2E/DX2                !
 ! R27   R(11,35)                1.08           estimate D2E/DX2                !
 ! R28   R(12,13)                1.3695         estimate D2E/DX2                !
 ! R29   R(12,36)                1.0124         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3431         estimate D2E/DX2                !
 ! R31   R(13,37)                1.0774         estimate D2E/DX2                !
 ! R32   R(14,49)                2.0868         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5457         estimate D2E/DX2                !
 ! R34   R(15,38)                1.0969         estimate D2E/DX2                !
 ! R35   R(15,39)                1.097          estimate D2E/DX2                !
 ! R36   R(15,40)                1.095          estimate D2E/DX2                !
 ! R37   R(16,17)                1.5045         estimate D2E/DX2                !
 ! R38   R(16,41)                1.0997         estimate D2E/DX2                !
 ! R39   R(16,42)                1.0998         estimate D2E/DX2                !
 ! R40   R(17,18)                1.3831         estimate D2E/DX2                !
 ! R41   R(17,19)                1.4036         estimate D2E/DX2                !
 ! R42   R(18,21)                1.4061         estimate D2E/DX2                !
 ! R43   R(18,43)                1.077          estimate D2E/DX2                !
 ! R44   R(19,20)                1.3729         estimate D2E/DX2                !
 ! R45   R(19,44)                1.0133         estimate D2E/DX2                !
 ! R46   R(20,21)                1.3403         estimate D2E/DX2                !
 ! R47   R(20,45)                1.0783         estimate D2E/DX2                !
 ! R48   R(21,49)                2.093          estimate D2E/DX2                !
 ! R49   R(46,47)                0.9718         estimate D2E/DX2                !
 ! R50   R(46,48)                1.08           estimate D2E/DX2                !
 ! R51   R(46,49)                1.9146         estimate D2E/DX2                !
 ! A1    A(2,1,22)             110.1402         estimate D2E/DX2                !
 ! A2    A(2,1,23)             110.8722         estimate D2E/DX2                !
 ! A3    A(2,1,24)             111.6744         estimate D2E/DX2                !
 ! A4    A(22,1,23)            108.1811         estimate D2E/DX2                !
 ! A5    A(22,1,24)            107.5811         estimate D2E/DX2                !
 ! A6    A(23,1,24)            108.2621         estimate D2E/DX2                !
 ! A7    A(1,2,3)              111.9998         estimate D2E/DX2                !
 ! A8    A(1,2,25)             109.5364         estimate D2E/DX2                !
 ! A9    A(1,2,26)             109.7431         estimate D2E/DX2                !
 ! A10   A(3,2,25)             107.8563         estimate D2E/DX2                !
 ! A11   A(3,2,26)             110.7387         estimate D2E/DX2                !
 ! A12   A(25,2,26)            106.8078         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.1557         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.4876         estimate D2E/DX2                !
 ! A15   A(4,3,5)              105.1549         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.3775         estimate D2E/DX2                !
 ! A17   A(3,4,27)             127.8514         estimate D2E/DX2                !
 ! A18   A(7,4,27)             122.7595         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.879          estimate D2E/DX2                !
 ! A20   A(3,5,28)             125.4028         estimate D2E/DX2                !
 ! A21   A(6,5,28)             125.7139         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.7095         estimate D2E/DX2                !
 ! A23   A(5,6,29)             123.8931         estimate D2E/DX2                !
 ! A24   A(7,6,29)             126.3835         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.8688         estimate D2E/DX2                !
 ! A26   A(4,7,49)             119.4424         estimate D2E/DX2                !
 ! A27   A(6,7,49)             132.8546         estimate D2E/DX2                !
 ! A28   A(9,8,30)             110.7686         estimate D2E/DX2                !
 ! A29   A(9,8,31)             110.2953         estimate D2E/DX2                !
 ! A30   A(9,8,32)             111.6695         estimate D2E/DX2                !
 ! A31   A(30,8,31)            108.1935         estimate D2E/DX2                !
 ! A32   A(30,8,32)            108.0931         estimate D2E/DX2                !
 ! A33   A(31,8,32)            107.6925         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.0759         estimate D2E/DX2                !
 ! A35   A(8,9,33)             109.4989         estimate D2E/DX2                !
 ! A36   A(8,9,34)             109.7694         estimate D2E/DX2                !
 ! A37   A(10,9,33)            108.3032         estimate D2E/DX2                !
 ! A38   A(10,9,34)            110.5036         estimate D2E/DX2                !
 ! A39   A(33,9,34)            106.5199         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.7788         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.024          estimate D2E/DX2                !
 ! A42   A(11,10,12)           105.0428         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.4715         estimate D2E/DX2                !
 ! A44   A(10,11,35)           128.9137         estimate D2E/DX2                !
 ! A45   A(14,11,35)           121.5085         estimate D2E/DX2                !
 ! A46   A(10,12,13)           108.9244         estimate D2E/DX2                !
 ! A47   A(10,12,36)           125.3946         estimate D2E/DX2                !
 ! A48   A(13,12,36)           125.6648         estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.6983         estimate D2E/DX2                !
 ! A50   A(12,13,37)           124.1112         estimate D2E/DX2                !
 ! A51   A(14,13,37)           126.1722         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.8533         estimate D2E/DX2                !
 ! A53   A(11,14,49)           121.9916         estimate D2E/DX2                !
 ! A54   A(13,14,49)           130.9995         estimate D2E/DX2                !
 ! A55   A(16,15,38)           111.3784         estimate D2E/DX2                !
 ! A56   A(16,15,39)           111.307          estimate D2E/DX2                !
 ! A57   A(16,15,40)           110.0289         estimate D2E/DX2                !
 ! A58   A(38,15,39)           108.6636         estimate D2E/DX2                !
 ! A59   A(38,15,40)           107.6476         estimate D2E/DX2                !
 ! A60   A(39,15,40)           107.6717         estimate D2E/DX2                !
 ! A61   A(15,16,17)           111.9727         estimate D2E/DX2                !
 ! A62   A(15,16,41)           109.384          estimate D2E/DX2                !
 ! A63   A(15,16,42)           109.3983         estimate D2E/DX2                !
 ! A64   A(17,16,41)           109.7047         estimate D2E/DX2                !
 ! A65   A(17,16,42)           109.7892         estimate D2E/DX2                !
 ! A66   A(41,16,42)           106.436          estimate D2E/DX2                !
 ! A67   A(16,17,18)           130.726          estimate D2E/DX2                !
 ! A68   A(16,17,19)           124.6858         estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.5881         estimate D2E/DX2                !
 ! A70   A(17,18,21)           110.0625         estimate D2E/DX2                !
 ! A71   A(17,18,43)           128.1669         estimate D2E/DX2                !
 ! A72   A(21,18,43)           121.7694         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.0753         estimate D2E/DX2                !
 ! A74   A(17,19,44)           125.6129         estimate D2E/DX2                !
 ! A75   A(20,19,44)           125.3117         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.7604         estimate D2E/DX2                !
 ! A77   A(19,20,45)           124.161          estimate D2E/DX2                !
 ! A78   A(21,20,45)           126.0786         estimate D2E/DX2                !
 ! A79   A(18,21,20)           106.5136         estimate D2E/DX2                !
 ! A80   A(18,21,49)           117.7219         estimate D2E/DX2                !
 ! A81   A(20,21,49)           135.6172         estimate D2E/DX2                !
 ! A82   A(47,46,48)           113.0554         estimate D2E/DX2                !
 ! A83   A(47,46,49)           129.2158         estimate D2E/DX2                !
 ! A84   A(48,46,49)           114.923          estimate D2E/DX2                !
 ! A85   A(7,49,14)            107.4578         estimate D2E/DX2                !
 ! A86   A(7,49,21)            102.1582         estimate D2E/DX2                !
 ! A87   A(7,49,46)            106.9505         estimate D2E/DX2                !
 ! A88   A(14,49,21)           101.0312         estimate D2E/DX2                !
 ! A89   A(14,49,46)           106.3902         estimate D2E/DX2                !
 ! A90   A(21,49,46)           131.1239         estimate D2E/DX2                !
 ! D1    D(22,1,2,3)           178.228          estimate D2E/DX2                !
 ! D2    D(22,1,2,25)           58.6062         estimate D2E/DX2                !
 ! D3    D(22,1,2,26)          -58.352          estimate D2E/DX2                !
 ! D4    D(23,1,2,3)            58.5235         estimate D2E/DX2                !
 ! D5    D(23,1,2,25)          -61.0983         estimate D2E/DX2                !
 ! D6    D(23,1,2,26)         -178.0565         estimate D2E/DX2                !
 ! D7    D(24,1,2,3)           -62.3024         estimate D2E/DX2                !
 ! D8    D(24,1,2,25)          178.0758         estimate D2E/DX2                !
 ! D9    D(24,1,2,26)           61.1176         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -103.5291         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             70.5077         estimate D2E/DX2                !
 ! D12   D(25,2,3,4)            17.0732         estimate D2E/DX2                !
 ! D13   D(25,2,3,5)          -168.89           estimate D2E/DX2                !
 ! D14   D(26,2,3,4)           133.6133         estimate D2E/DX2                !
 ! D15   D(26,2,3,5)           -52.35           estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            173.9236         estimate D2E/DX2                !
 ! D17   D(2,3,4,27)            -7.2995         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.9263         estimate D2E/DX2                !
 ! D19   D(5,3,4,27)           177.8506         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -174.8789         estimate D2E/DX2                !
 ! D21   D(2,3,5,28)             5.8352         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.4728         estimate D2E/DX2                !
 ! D23   D(4,3,5,28)          -178.8131         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.052          estimate D2E/DX2                !
 ! D25   D(3,4,7,49)          -169.7996         estimate D2E/DX2                !
 ! D26   D(27,4,7,6)          -177.7996         estimate D2E/DX2                !
 ! D27   D(27,4,7,49)           11.3488         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.1743         estimate D2E/DX2                !
 ! D29   D(3,5,6,29)          -178.5473         estimate D2E/DX2                !
 ! D30   D(28,5,6,7)           179.4574         estimate D2E/DX2                !
 ! D31   D(28,5,6,29)            0.7357         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.7416         estimate D2E/DX2                !
 ! D33   D(5,6,7,49)           168.3715         estimate D2E/DX2                !
 ! D34   D(29,6,7,4)           177.9403         estimate D2E/DX2                !
 ! D35   D(29,6,7,49)          -12.9466         estimate D2E/DX2                !
 ! D36   D(4,7,49,14)           93.6241         estimate D2E/DX2                !
 ! D37   D(4,7,49,21)         -160.5366         estimate D2E/DX2                !
 ! D38   D(4,7,49,46)          -20.2725         estimate D2E/DX2                !
 ! D39   D(6,7,49,14)          -74.3971         estimate D2E/DX2                !
 ! D40   D(6,7,49,21)           31.4422         estimate D2E/DX2                !
 ! D41   D(6,7,49,46)          171.7062         estimate D2E/DX2                !
 ! D42   D(30,8,9,10)          -58.95           estimate D2E/DX2                !
 ! D43   D(30,8,9,33)           61.2567         estimate D2E/DX2                !
 ! D44   D(30,8,9,34)          177.8599         estimate D2E/DX2                !
 ! D45   D(31,8,9,10)         -178.704          estimate D2E/DX2                !
 ! D46   D(31,8,9,33)          -58.4973         estimate D2E/DX2                !
 ! D47   D(31,8,9,34)           58.106          estimate D2E/DX2                !
 ! D48   D(32,8,9,10)           61.5864         estimate D2E/DX2                !
 ! D49   D(32,8,9,33)         -178.207          estimate D2E/DX2                !
 ! D50   D(32,8,9,34)          -61.6037         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          101.0125         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)          -73.7572         estimate D2E/DX2                !
 ! D53   D(33,9,10,11)         -19.8877         estimate D2E/DX2                !
 ! D54   D(33,9,10,12)         165.3425         estimate D2E/DX2                !
 ! D55   D(34,9,10,11)        -136.2122         estimate D2E/DX2                !
 ! D56   D(34,9,10,12)          49.0181         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)        -174.6529         estimate D2E/DX2                !
 ! D58   D(9,10,11,35)           9.1086         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)          0.8078         estimate D2E/DX2                !
 ! D60   D(12,10,11,35)       -175.4307         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)         175.6634         estimate D2E/DX2                !
 ! D62   D(9,10,12,36)          -5.7321         estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.3002         estimate D2E/DX2                !
 ! D64   D(11,10,12,36)        178.3043         estimate D2E/DX2                !
 ! D65   D(10,11,14,13)         -1.0305         estimate D2E/DX2                !
 ! D66   D(10,11,14,49)        174.8998         estimate D2E/DX2                !
 ! D67   D(35,11,14,13)        175.537          estimate D2E/DX2                !
 ! D68   D(35,11,14,49)         -8.5327         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)         -0.3402         estimate D2E/DX2                !
 ! D70   D(10,12,13,37)        178.186          estimate D2E/DX2                !
 ! D71   D(36,12,13,14)       -178.94           estimate D2E/DX2                !
 ! D72   D(36,12,13,37)         -0.4138         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)          0.8298         estimate D2E/DX2                !
 ! D74   D(12,13,14,49)       -174.5958         estimate D2E/DX2                !
 ! D75   D(37,13,14,11)       -177.6586         estimate D2E/DX2                !
 ! D76   D(37,13,14,49)          6.9158         estimate D2E/DX2                !
 ! D77   D(11,14,49,7)         -67.6688         estimate D2E/DX2                !
 ! D78   D(11,14,49,21)       -174.3021         estimate D2E/DX2                !
 ! D79   D(11,14,49,46)         46.6032         estimate D2E/DX2                !
 ! D80   D(13,14,49,7)         107.1678         estimate D2E/DX2                !
 ! D81   D(13,14,49,21)          0.5346         estimate D2E/DX2                !
 ! D82   D(13,14,49,46)       -138.5601         estimate D2E/DX2                !
 ! D83   D(38,15,16,17)        -60.6043         estimate D2E/DX2                !
 ! D84   D(38,15,16,41)        177.5665         estimate D2E/DX2                !
 ! D85   D(38,15,16,42)         61.342          estimate D2E/DX2                !
 ! D86   D(39,15,16,17)         60.832          estimate D2E/DX2                !
 ! D87   D(39,15,16,41)        -60.9972         estimate D2E/DX2                !
 ! D88   D(39,15,16,42)       -177.2218         estimate D2E/DX2                !
 ! D89   D(40,15,16,17)       -179.8939         estimate D2E/DX2                !
 ! D90   D(40,15,16,41)         58.277          estimate D2E/DX2                !
 ! D91   D(40,15,16,42)        -57.9476         estimate D2E/DX2                !
 ! D92   D(15,16,17,18)          1.8677         estimate D2E/DX2                !
 ! D93   D(15,16,17,19)       -177.9906         estimate D2E/DX2                !
 ! D94   D(41,16,17,18)        123.5128         estimate D2E/DX2                !
 ! D95   D(41,16,17,19)        -56.3455         estimate D2E/DX2                !
 ! D96   D(42,16,17,18)       -119.8545         estimate D2E/DX2                !
 ! D97   D(42,16,17,19)         60.2872         estimate D2E/DX2                !
 ! D98   D(16,17,18,21)       -179.7886         estimate D2E/DX2                !
 ! D99   D(16,17,18,43)          0.6101         estimate D2E/DX2                !
 ! D100  D(19,17,18,21)          0.091          estimate D2E/DX2                !
 ! D101  D(19,17,18,43)       -179.5103         estimate D2E/DX2                !
 ! D102  D(16,17,19,20)        179.8221         estimate D2E/DX2                !
 ! D103  D(16,17,19,44)         -0.0962         estimate D2E/DX2                !
 ! D104  D(18,17,19,20)         -0.0669         estimate D2E/DX2                !
 ! D105  D(18,17,19,44)       -179.9853         estimate D2E/DX2                !
 ! D106  D(17,18,21,20)         -0.0826         estimate D2E/DX2                !
 ! D107  D(17,18,21,49)        176.1895         estimate D2E/DX2                !
 ! D108  D(43,18,21,20)        179.5487         estimate D2E/DX2                !
 ! D109  D(43,18,21,49)         -4.1792         estimate D2E/DX2                !
 ! D110  D(17,19,20,21)          0.0181         estimate D2E/DX2                !
 ! D111  D(17,19,20,45)       -179.9095         estimate D2E/DX2                !
 ! D112  D(44,19,20,21)        179.9367         estimate D2E/DX2                !
 ! D113  D(44,19,20,45)          0.0091         estimate D2E/DX2                !
 ! D114  D(19,20,21,18)          0.0383         estimate D2E/DX2                !
 ! D115  D(19,20,21,49)       -175.2417         estimate D2E/DX2                !
 ! D116  D(45,20,21,18)        179.9642         estimate D2E/DX2                !
 ! D117  D(45,20,21,49)          4.6842         estimate D2E/DX2                !
 ! D118  D(18,21,49,7)         -57.5417         estimate D2E/DX2                !
 ! D119  D(18,21,49,14)         53.2311         estimate D2E/DX2                !
 ! D120  D(18,21,49,46)        176.7251         estimate D2E/DX2                !
 ! D121  D(20,21,49,7)         117.3452         estimate D2E/DX2                !
 ! D122  D(20,21,49,14)       -131.882          estimate D2E/DX2                !
 ! D123  D(20,21,49,46)         -8.388          estimate D2E/DX2                !
 ! D124  D(47,46,49,7)         -88.9234         estimate D2E/DX2                !
 ! D125  D(47,46,49,14)        156.459          estimate D2E/DX2                !
 ! D126  D(47,46,49,21)         35.0212         estimate D2E/DX2                !
 ! D127  D(48,46,49,7)          70.5589         estimate D2E/DX2                !
 ! D128  D(48,46,49,14)        -44.0587         estimate D2E/DX2                !
 ! D129  D(48,46,49,21)       -165.4965         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    289 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.738625   -3.467248    1.924841
      3          6           0       -1.497385   -2.810553    1.394975
      4          6           0       -1.273918   -2.084117    0.237529
      5          7           0       -0.293316   -2.735191    2.113982
      6          6           0        0.600759   -1.979357    1.403170
      7          7           0        0.031392   -1.559026    0.260563
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -1.980297    4.341758    1.155126
     10          6           0       -0.933182    3.448499    0.555839
     11          6           0       -1.021783    2.224512   -0.085401
     12          7           0        0.442933    3.709454    0.654488
     13          6           0        1.133767    2.667766    0.094934
     14          7           0        0.270920    1.741742   -0.354436
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.774259   -0.095701    1.039630
     17          6           0        4.676159   -0.219309    0.018679
     18          6           0        3.312079   -0.020796    0.132033
     19          7           0        4.869585   -0.587916   -1.321814
     20          6           0        3.655495   -0.603447   -1.962536
     21          7           0        2.685179   -0.262639   -1.103082
     22          1           0       -4.303527   -3.137762    3.418085
     23          1           0       -3.639613   -1.639009    2.740290
     24          1           0       -2.711699   -2.563542    3.940367
     25          1           0       -3.449497   -3.558748    1.097155
     26          1           0       -2.521474   -4.487566    2.271629
     27          1           0       -1.952304   -1.931042   -0.592001
     28          1           0       -0.114468   -3.178264    3.006468
     29          1           0        1.610667   -1.784530    1.723198
     30          1           0       -2.267357    3.175265    2.992671
     31          1           0       -2.833880    4.854652    3.104830
     32          1           0       -1.099224    4.501100    3.173437
     33          1           0       -2.950250    4.072483    0.723370
     34          1           0       -1.795776    5.389707    0.879863
     35          1           0       -1.902540    1.693772   -0.415491
     36          1           0        0.854408    4.543706    1.054100
     37          1           0        2.207383    2.628879    0.014131
     38          1           0        4.705536    1.244586    2.414401
     39          1           0        4.535021   -0.484684    2.810966
     40          1           0        6.050710    0.362810    3.151732
     41          1           0        6.326324   -1.044381    1.107095
     42          1           0        6.500083    0.664338    0.715613
     43          1           0        2.753324    0.279822    1.002300
     44          1           0        5.760845   -0.808944   -1.750280
     45          1           0        3.522818   -0.856098   -3.002436
     46          8           0       -0.625400   -0.322355   -2.637300
     47          1           0       -0.569524   -0.895741   -3.419952
     48          1           0       -1.629340    0.020554   -2.435017
     49         42           0        0.596436   -0.149857   -1.173352
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553240   0.000000
     3  C    2.532158   1.500894   0.000000
     4  C    3.581550   2.627820   1.384676   0.000000
     5  N    3.238269   2.559535   1.404433   2.215074   0.000000
     6  C    4.373223   3.692891   2.256804   2.210002   1.369638
     7  N    4.558323   3.752882   2.278238   1.407155   2.219000
     8  C    6.996060   7.745878   7.160504   6.801475   7.185466
     9  C    7.383677   7.883406   7.172607   6.529382   7.338155
    10  C    7.037533   7.277455   6.340206   5.552230   6.408998
    11  C    6.270343   6.275727   5.269686   4.328064   5.474176
    12  N    7.805695   7.952431   6.842781   6.056971   6.648732
    13  C    7.586614   7.482137   6.214905   5.328947   5.941807
    14  N    6.663167   6.433198   5.187555   4.168230   5.143382
    15  C    9.117421   8.817256   7.472839   7.257730   6.297734
    16  C    9.723096   9.198920   7.770038   7.367086   6.703477
    17  C    8.956282   8.316344   6.835304   6.239296   5.951104
    18  C    7.772336   7.190494   5.701641   5.029890   4.928989
    19  N    9.576483   8.758777   7.270445   6.512511   6.562852
    20  C    8.895138   8.012355   6.534246   5.597480   6.062626
    21  N    7.745418   6.989670   5.497817   4.559547   5.033334
    22  H    1.096363   2.187980   3.474834   4.517149   4.236100
    23  H    1.093690   2.195266   2.787746   3.472527   3.576532
    24  H    1.098550   2.209017   2.831006   4.001009   3.035411
    25  H    2.179156   1.094886   2.111690   2.765255   3.416674
    26  H    2.185087   1.099302   2.151663   3.386816   2.839077
    27  H    4.002211   3.051675   2.220037   1.082478   3.274331
    28  H    3.313164   2.853003   2.155129   3.195075   1.012340
    29  H    5.246356   4.667820   3.289444   3.258496   2.163705
    30  H    5.930110   6.744282   6.243037   6.019869   6.293046
    31  H    7.522994   8.405681   7.966504   7.668208   8.064860
    32  H    7.506142   8.230504   7.535365   7.212153   7.357706
    33  H    7.133661   7.637792   7.066686   6.399207   7.438920
    34  H    8.482470   8.968088   8.221839   7.519506   8.354304
    35  H    5.765147   5.728204   4.871435   3.885106   5.348229
    36  H    8.589287   8.822894   7.728664   7.008894   7.444660
    37  H    8.275677   8.079392   6.724541   5.863591   6.279818
    38  H    9.001928   8.823638   7.480616   7.181428   6.396671
    39  H    8.213699   7.911184   6.618506   6.551682   5.372467
    40  H    9.903999   9.665765   8.374376   8.254102   7.135909
    41  H   10.037053   9.418720   8.025750   7.720160   6.905961
    42  H   10.688422  10.192446   8.746193   8.259398   7.724151
    43  H    7.109276   6.712162   5.270023   4.731993   4.428110
    44  H   10.502673   9.634007   8.159716   7.420602   7.436115
    45  H    9.373577   8.384619   6.954104   5.917270   6.653691
    46  O    6.757243   5.930363   4.817751   3.433515   5.339170
    47  H    7.293062   6.315414   5.264119   3.909677   5.838175
    48  H    6.369544   5.692419   4.764600   3.420302   5.483838
    49  Mo   6.335820   5.632629   4.249670   3.038120   4.275766
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344027   0.000000
     8  C    6.854078   6.598025   0.000000
     9  C    6.832267   6.298126   1.552645   0.000000
    10  C    5.703733   5.108121   2.533020   1.501168   0.000000
    11  C    4.745630   3.942592   3.570336   2.634461   1.384624
    12  N    5.740035   5.299191   3.260471   2.553917   1.404109
    13  C    4.857091   4.371320   4.390285   3.691023   2.257046
    14  N    4.128505   3.366106   4.559232   3.755907   2.278482
    15  C    5.250401   5.924594   8.270310   8.371402   7.177628
    16  C    5.517737   5.977356   9.079747   8.935184   7.601656
    17  C    4.650104   4.840166   8.484459   8.148819   6.723545
    18  C    3.578129   3.625683   7.293413   6.934540   5.498896
    19  N    5.252097   5.182189   9.327985   8.795328   7.313708
    20  C    4.748949   4.357686   8.798141   8.120161   6.619398
    21  N    3.684186   3.253111   7.539470   6.933011   5.442160
    22  H    5.427136   5.590517   7.718716   8.152398   7.932875
    23  H    4.459202   4.430770   6.060894   6.405907   6.162737
    24  H    4.213196   4.698357   6.916686   7.481690   7.124801
    25  H    4.358061   4.100654   8.054255   8.036162   7.465010
    26  H    4.098008   4.374684   8.719611   8.916076   8.273315
    27  H    3.240551   2.190961   6.967369   6.511625   5.594248
    28  H    2.125910   3.191113   7.641245   7.966148   7.112655
    29  H    1.077167   2.164316   7.088237   7.123843   5.934517
    30  H    6.109233   5.929770   1.096283   2.195377   2.791564
    31  H    7.835564   7.578582   1.096180   2.189294   3.476676
    32  H    6.929654   6.818230   1.097983   2.207999   2.826191
    33  H    7.049579   6.388918   2.178475   1.095322   2.118015
    34  H    7.766617   7.211586   2.184749   1.099097   2.148802
    35  H    4.802698   3.844195   4.006835   3.079726   2.227600
    36  H    6.537319   6.208896   3.352006   2.843685   2.154813
    37  H    5.074102   4.725909   5.272946   4.666100   3.290649
    38  H    5.316539   5.860621   7.379036   7.475200   6.332979
    39  H    4.437832   5.285966   8.083822   8.275610   7.103293
    40  H    6.184269   6.948705   8.974952   9.182349   8.064421
    41  H    5.808953   6.372413  10.011404   9.900139   8.555132
    42  H    6.501068   6.855245   9.462412   9.253834   7.939176
    43  H    3.146128   3.367558   6.430593   6.239379   4.881615
    44  H    6.159594   6.118230  10.292353   9.741478   8.261598
    45  H    5.404582   4.830251   9.443896   8.636394   7.144705
    46  O    4.535914   3.218438   7.144258   6.162158   4.950778
    47  H    5.079989   3.787775   8.105244   7.095986   5.900134
    48  H    4.868743   3.538256   6.639842   5.628952   4.602245
    49  Mo   3.159993   2.088335   6.402004   5.677673   4.275278
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.213116   0.000000
    13  C    2.208029   1.369477   0.000000
    14  N    1.405890   2.217974   1.343115   0.000000
    15  C    7.012854   6.149779   5.285179   5.872009   0.000000
    16  C    7.268787   6.561294   5.483007   5.967106   1.545684
    17  C    6.200777   5.810304   4.570510   4.836431   2.528395
    18  C    4.885800   4.734947   3.460460   3.548498   3.010231
    19  N    6.644297   6.478303   5.153928   5.245078   3.872625
    20  C    5.779093   5.980843   4.614448   4.420548   4.752959
    21  N    4.578555   4.888174   3.525535   3.225936   4.390244
    22  H    7.197099   8.777854   8.620421   7.679000  10.171864
    23  H    5.455672   7.044417   6.952077   6.024871   9.076536
    24  H    6.479821   7.752366   7.545962   6.773243   8.565303
    25  H    6.382659   8.256738   7.796168   6.636551   9.581141
    26  H    7.270258   8.865325   8.324516   7.314230   9.098616
    27  H    4.288489   6.253486   5.580748   4.299826   8.098705
    28  H    6.290697   7.299532   6.649149   5.970817   6.388227
    29  H    5.125743   5.717482   4.764621   4.306516   4.224064
    30  H    3.453971   3.619134   4.496897   4.438577   8.053269
    31  H    4.514300   4.248901   5.439133   5.594329   9.292529
    32  H    3.976038   3.057786   4.221912   4.683721   7.640828
    33  H    2.790715   3.413243   4.364328   4.119461   9.174895
    34  H    3.398420   2.808178   4.075205   4.370626   8.823129
    35  H    1.079989   3.272472   3.229297   2.174846   7.807227
    36  H    3.193308   1.012412   2.125369   3.189896   6.261585
    37  H    3.255907   2.165868   1.077354   2.161653   4.527477
    38  H    6.325460   5.229020   4.490312   5.251613   1.096939
    39  H    6.826914   6.243907   5.374319   5.758411   1.096953
    40  H    7.997820   6.991668   6.231626   6.899322   1.095033
    41  H    8.130337   7.577473   6.462751   6.823963   2.174112
    42  H    7.723615   6.779789   5.761624   6.411574   2.174346
    43  H    4.383645   4.149850   3.024658   3.184379   2.858518
    44  H    7.614310   7.380990   6.074716   6.212379   4.357846
    45  H    6.217125   6.610828   5.264873   4.933104   5.810639
    46  O    3.627098   5.313444   4.415948   3.205519   7.767970
    47  H    4.589090   6.231689   5.287174   4.130381   8.322409
    48  H    3.278300   5.239020   4.587280   3.301862   8.413846
    49  Mo   3.072442   4.273037   3.136283   2.086799   5.886130
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504474   0.000000
    18  C    2.625200   1.383102   0.000000
    19  N    2.576262   1.403640   2.204795   0.000000
    20  C    3.709443   2.261533   2.201053   1.372873   0.000000
    21  N    3.763177   2.285657   1.406059   2.219297   1.340270
    22  H   10.792264  10.035342   8.860647  10.635523   9.935787
    23  H    9.689945   8.864242   7.599187   9.487462   8.741142
    24  H    9.301398   8.686513   7.566695   9.437665   8.900977
    25  H    9.852598   8.851059   7.692040   9.158842   8.281088
    26  H    9.467074   8.666010   7.652467   9.096585   8.436201
    27  H    8.107433   6.873098   5.646857   6.991050   5.923536
    28  H    6.931649   6.374355   5.474779   7.091171   6.747837
    29  H    4.544767   3.840904   2.921877   4.617849   4.377318
    30  H    8.898381   8.281315   7.037625   9.149440   8.597262
    31  H   10.142539   9.574450   8.389298  10.419218   9.878311
    32  H    8.539817   8.098753   7.011225   9.040578   8.662677
    33  H    9.674236   8.779418   7.504757   9.330162   8.527267
    34  H    9.349901   8.607476   7.478167   9.219891   8.585656
    35  H    8.015787   6.864959   5.516500   7.203416   6.209856
    36  H    6.762340   6.193883   5.265457   6.935428   6.590855
    37  H    4.604084   3.769224   2.873157   4.384044   4.056128
    38  H    2.197392   2.807728   2.958398   4.164646   4.865736
    39  H    2.196509   2.808418   2.981185   4.147585   4.855306
    40  H    2.178906   3.470486   4.094611   4.723510   5.729437
    41  H    1.099691   2.142064   3.329286   2.868806   4.092723
    42  H    1.099758   2.143186   3.312604   2.894438   4.107486
    43  H    3.044414   2.216740   1.077006   3.260834   3.222473
    44  H    2.879669   2.157181   3.187591   1.013302   2.125977
    45  H    4.688868   3.295881   3.250698   2.170298   1.078345
    46  O    7.384228   5.930546   4.823265   5.656491   4.342854
    47  H    7.795609   6.308640   5.333757   5.837880   4.478871
    48  H    8.179239   6.770338   5.568579   6.621592   5.342480
    49  Mo   5.631170   4.250871   3.015859   4.298109   3.191614
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.806208   0.000000
    23  H    7.527875   1.773823   0.000000
    24  H    7.736719   1.770995   1.776505   0.000000
    25  H    7.303398   2.508648   2.534055   3.101392   0.000000
    26  H    7.506525   2.512378   3.095829   2.553966   1.761624
    27  H    4.954899   4.802626   3.746526   4.638868   2.782851
    28  H    5.764312   4.209428   3.855749   2.827660   3.861692
    29  H    3.385053   6.299331   5.349868   4.919913   5.398615
    30  H    7.288483   6.646900   5.012386   5.833479   7.094883
    31  H    8.622830   8.132446   6.553604   7.466100   8.671508
    32  H    7.436634   8.287317   6.658989   7.286798   8.648461
    33  H    7.340795   7.815400   6.096255   7.378537   7.656674
    34  H    7.480645   9.243869   7.500918   8.570867   9.102574
    35  H    5.034629   6.618517   4.907525   6.144344   5.680681
    36  H    5.577285   9.549747   7.827223   8.459352   9.174705
    37  H    3.136452   9.339861   7.735255   8.159285   8.453399
    38  H    4.327384  10.068544   8.835318   8.476189   9.555716
    39  H    4.334858   9.248100   8.256034   7.623132   8.725798
    40  H    5.460900  10.933214   9.903480   9.271747  10.481118
    41  H    4.330582  11.077755  10.116363   9.592765  10.093999
    42  H    4.326711  11.767638  10.593307  10.279843  10.815460
    43  H    2.175211   8.204575   6.897258   6.825206   7.295108
    44  H    3.190147  11.551059  10.450973  10.355968  10.024954
    45  H    2.159023  10.376934   9.213700   9.486152   8.527845
    46  O    3.649291   7.623833   6.303771   7.255430   5.691741
    47  H    4.044972   8.107292   6.922895   7.845047   5.982483
    48  H    4.524303   7.168336   5.794752   6.963805   5.347954
    49  Mo   2.092966   7.349728   5.956365   6.551317   5.757197
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880740   0.000000
    28  H    2.836889   4.228733   0.000000
    29  H    4.968075   4.251632   2.562297   0.000000
    30  H    7.700874   6.246879   6.708387   6.422632   0.000000
    31  H    9.384501   7.777492   8.481310   8.108122   1.775913
    32  H    9.145063   7.501914   7.744046   6.996845   1.776246
    33  H    8.709500   6.226428   8.113417   7.490409   2.533983
    34  H   10.001209   7.468885   8.986622   7.986535   3.096789
    35  H    6.768503   3.629450   6.216409   5.386576   3.734097
    36  H    9.718170   7.246354   8.023670   6.408291   3.921238
    37  H    8.837544   6.201876   6.933108   4.770237   5.403104
    38  H    9.225379   7.965545   6.568454   4.385376   7.258316
    39  H    8.130687   7.467096   5.376927   3.380042   7.726616
    40  H    9.888532   9.128282   7.111239   5.134760   8.782109
    41  H    9.565312   8.497575   7.045912   4.812985   9.757672
    42  H   10.504846   8.938048   7.985355   5.560447   9.399880
    43  H    7.222373   5.438074   4.919276   2.467166   6.128002
    44  H    9.914879   7.879935   7.922098   5.499163  10.140095
    45  H    8.805498   6.078048   7.397921   5.181691   9.258473
    46  O    6.711309   2.920924   6.345816   5.113892   6.828319
    47  H    7.007525   3.313795   6.834900   5.656427   7.783152
    48  H    6.578113   2.703653   6.491304   5.571959   6.310235
    49  Mo   6.356491   3.163331   5.210329   3.477186   6.050909
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771648   0.000000
    33  H    2.509319   3.100458   0.000000
    34  H    2.512851   2.556421   1.758516   0.000000
    35  H    4.821952   4.626750   2.837775   3.917815   0.000000
    36  H    4.231507   2.882721   3.847968   2.787392   4.228780
    37  H    6.318292   4.941667   5.402610   4.939326   4.236799
    38  H    8.387614   6.698974   8.334725   7.861545   7.202550
    39  H    9.104700   7.532207   9.008613   8.849668   7.523157
    40  H    9.955641   8.261203  10.033738   9.591581   8.817637
    41  H   11.076952   9.495309  10.601149  10.364248   8.805109
    42  H   10.506662   8.860649  10.046109   9.548684   8.540679
    43  H    7.521074   6.113522   6.855132   6.842531   5.068181
    44  H   11.380585   9.974974  10.287393  10.121435   8.171458
    45  H   10.503284   9.391712   8.948360   9.075779   6.529060
    46  O    8.040575   7.566696   6.001136   6.809396   3.260719
    47  H    8.987052   8.536935   6.893346   7.713557   4.184411
    48  H    7.450458   7.197990   5.304558   6.312205   2.636813
    49  Mo   7.423949   6.587962   5.831354   6.373785   3.196592
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564886   0.000000
    38  H    5.250314   3.730728   0.000000
    39  H    6.474426   4.788994   1.782334   0.000000
    40  H    6.991531   5.454427   1.769372   1.769656   0.000000
    41  H    7.821214   5.626107   3.094410   2.534799   2.497337
    42  H    6.858405   4.772711   2.538300   3.093901   2.495502
    43  H    4.667898   2.606261   2.595367   2.651450   3.936966
    44  H    7.783864   5.249654   4.761852   4.734211   5.048440
    45  H    7.261803   4.793236   5.929066   5.912541   6.763857
    46  O    6.284490   4.874887   7.509585   7.505991   8.863001
    47  H    7.185562   5.650406   8.151499   8.065339   9.412677
    48  H    6.229112   5.246153   8.071292   8.110175   9.503266
    49  Mo   5.201694   3.424418   5.630377   5.612428   6.979848
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761582   0.000000
    43  H    3.811932   3.777333   0.000000
    44  H    2.922292   2.966085   4.219869   0.000000
    45  H    4.978287   4.999972   4.233243   2.564933   0.000000
    46  O    7.928952   7.936504   5.002507   6.465887   4.198323
    47  H    8.250392   8.337631   5.655049   6.547435   4.113776
    48  H    8.773439   8.742336   5.575850   7.468049   5.256920
    49  Mo   6.231551   6.251732   3.093582   5.238164   3.522504
                   46         47         48         49
    46  O    0.000000
    47  H    0.971822   0.000000
    48  H    1.080000   1.712572   0.000000
    49  Mo   1.914623   2.638753   2.564160   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.682363   -2.760664    1.661262
      2          6           0       -3.775284   -3.557180    0.683856
      3          6           0       -2.436160   -2.904438    0.501208
      4          6           0       -1.924821   -2.149780   -0.541074
      5          7           0       -1.449833   -2.866573    1.500286
      6          6           0       -0.400806   -2.104665    1.058755
      7          7           0       -0.663004   -1.644736   -0.176609
      8          6           0       -3.242672    4.083312    1.840498
      9          6           0       -2.791278    4.258081    0.365233
     10          6           0       -1.634076    3.366383    0.019888
     11          6           0       -1.568340    2.161940   -0.659950
     12          7           0       -0.324568    3.604300    0.467220
     13          6           0        0.476670    2.568380    0.066778
     14          7           0       -0.253016    1.667837   -0.611854
     15          6           0        3.835894    0.056828    3.282495
     16          6           0        4.712693   -0.287848    2.057113
     17          6           0        3.904172   -0.367181    0.790842
     18          6           0        2.556624   -0.151865    0.565621
     19          7           0        4.424217   -0.701554   -0.469299
     20          6           0        3.409034   -0.681625   -1.393304
     21          7           0        2.257027   -0.350396   -0.793727
     22          1           0       -5.661637   -3.245985    1.747851
     23          1           0       -4.838263   -1.739050    1.303271
     24          1           0       -4.247013   -2.709781    2.668583
     25          1           0       -4.257043   -3.615423   -0.297618
     26          1           0       -3.659312   -4.589733    1.042813
     27          1           0       -2.372876   -1.963993   -1.508797
     28          1           0       -1.503285   -3.336618    2.395289
     29          1           0        0.498270   -1.933563    1.626799
     30          1           0       -3.537614    3.045795    2.036469
     31          1           0       -4.101862    4.729593    2.054333
     32          1           0       -2.442215    4.348866    2.543575
     33          1           0       -3.624256    4.015055   -0.303211
     34          1           0       -2.536070    5.310388    0.176730
     35          1           0       -2.342321    1.653469   -1.215636
     36          1           0       -0.020098    4.421108    0.982098
     37          1           0        1.536028    2.515979    0.255742
     38          1           0        3.343769    1.029635    3.161114
     39          1           0        3.066772   -0.707206    3.449856
     40          1           0        4.455111    0.108253    4.184174
     41          1           0        5.223342   -1.246026    2.231627
     42          1           0        5.502057    0.470086    1.947992
     43          1           0        1.800070    0.132856    1.277311
     44          1           0        5.392702   -0.923763   -0.667899
     45          1           0        3.538984   -0.903586   -2.440526
     46          8           0       -0.564583   -0.319271   -3.107786
     47          1           0       -0.318815   -0.871658   -3.868644
     48          1           0       -1.584660    0.032638   -3.152550
     49         42           0        0.253224   -0.205080   -1.380379
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1961550      0.1564239      0.1220449
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2087.4672070226 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   13078 LenP2D=   51713.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.29D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 EnCoef did     9 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(RB3LYP) =  -1057.87824563     A.U. after   22 cycles
            NFock= 22  Conv=0.89D-08     -V/T= 2.0500

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.48066 -14.62171 -14.61750 -14.61078 -14.60090
 Alpha  occ. eigenvalues --  -14.59763 -14.59475 -10.49729 -10.49318 -10.48644
 Alpha  occ. eigenvalues --  -10.46642 -10.46333 -10.46317 -10.44663 -10.44181
 Alpha  occ. eigenvalues --  -10.43815 -10.39720 -10.39503 -10.39254 -10.36486
 Alpha  occ. eigenvalues --  -10.35960 -10.35717  -2.67108  -1.71485  -1.69370
 Alpha  occ. eigenvalues --   -1.68799  -1.33056  -1.26569  -1.26238  -1.25765
 Alpha  occ. eigenvalues --   -1.12701  -1.12321  -1.11895  -1.01390  -1.01104
 Alpha  occ. eigenvalues --   -1.00997  -0.94485  -0.94288  -0.94143  -0.86864
 Alpha  occ. eigenvalues --   -0.86623  -0.86234  -0.85781  -0.84875  -0.84102
 Alpha  occ. eigenvalues --   -0.83816  -0.82719  -0.82300  -0.81135  -0.76696
 Alpha  occ. eigenvalues --   -0.76416  -0.76282  -0.76115  -0.70098  -0.69627
 Alpha  occ. eigenvalues --   -0.68811  -0.68209  -0.67780  -0.67735  -0.67345
 Alpha  occ. eigenvalues --   -0.66688  -0.66278  -0.66168  -0.64758  -0.64554
 Alpha  occ. eigenvalues --   -0.64286  -0.63581  -0.63162  -0.62857  -0.60490
 Alpha  occ. eigenvalues --   -0.60108  -0.59830  -0.57547  -0.57106  -0.56349
 Alpha  occ. eigenvalues --   -0.55470  -0.55059  -0.54787  -0.54732  -0.54545
 Alpha  occ. eigenvalues --   -0.53996  -0.53516  -0.53145  -0.52962  -0.46599
 Alpha  occ. eigenvalues --   -0.46353  -0.46044  -0.38736  -0.37939
 Alpha virt. eigenvalues --   -0.27883  -0.27555  -0.26021  -0.24962  -0.21863
 Alpha virt. eigenvalues --   -0.21488  -0.21308  -0.19898  -0.18436  -0.18404
 Alpha virt. eigenvalues --   -0.18209  -0.16760  -0.16083  -0.13920  -0.12128
 Alpha virt. eigenvalues --   -0.11485  -0.11327  -0.10026  -0.09287  -0.08649
 Alpha virt. eigenvalues --   -0.07935  -0.07458  -0.07248  -0.06655  -0.05359
 Alpha virt. eigenvalues --   -0.04946  -0.04550  -0.04035  -0.03836  -0.03680
 Alpha virt. eigenvalues --   -0.03423  -0.02494  -0.02018  -0.01265  -0.00892
 Alpha virt. eigenvalues --   -0.00200   0.00025   0.00155   0.01031   0.01607
 Alpha virt. eigenvalues --    0.01755   0.02009   0.02188   0.02258   0.02364
 Alpha virt. eigenvalues --    0.03010   0.03203   0.03445   0.04290   0.04409
 Alpha virt. eigenvalues --    0.04799   0.05031   0.05287   0.05681   0.06880
 Alpha virt. eigenvalues --    0.07322   0.08307   0.09130   0.09246   0.09911
 Alpha virt. eigenvalues --    0.10582   0.10929   0.11473   0.11999   0.12288
 Alpha virt. eigenvalues --    0.12820   0.13154   0.13487   0.13543   0.13832
 Alpha virt. eigenvalues --    0.14307   0.15126   0.15426   0.15589   0.16009
 Alpha virt. eigenvalues --    0.17117   0.17744   0.18022   0.18242   0.18655
 Alpha virt. eigenvalues --    0.20483   0.20513   0.21804   0.22825   0.23307
 Alpha virt. eigenvalues --    0.23406   0.24162   0.24605   0.25332   0.26048
 Alpha virt. eigenvalues --    0.26319   0.27096   0.27596   0.28024   0.28307
 Alpha virt. eigenvalues --    0.28597   0.29575   0.30585   0.30863   0.31338
 Alpha virt. eigenvalues --    0.32560   0.32772   0.33224   0.33474   0.33688
 Alpha virt. eigenvalues --    0.35350   0.36943   0.38245   0.38734   0.39400
 Alpha virt. eigenvalues --    0.41413   0.42333   0.42798   0.43392   0.45658
 Alpha virt. eigenvalues --    0.47067   0.50505   0.51886   0.52238   0.53165
 Alpha virt. eigenvalues --    0.56121   0.57247   0.58671   0.60367   0.61086
 Alpha virt. eigenvalues --    0.63598   0.64182   0.64811   0.65480   0.66552
 Alpha virt. eigenvalues --    0.67597   0.69414   0.70199   0.71312   0.73482
 Alpha virt. eigenvalues --    0.74297   0.75304   0.75904   0.77361   0.79886
 Alpha virt. eigenvalues --    0.83942   0.85771   0.86791   0.87722   0.88846
 Alpha virt. eigenvalues --    0.90172   0.92241   0.92524   0.92641   0.93216
 Alpha virt. eigenvalues --    0.93263   0.94368   0.94731   0.95265   0.95941
 Alpha virt. eigenvalues --    0.96672   0.97416   0.97743   0.97903   0.98137
 Alpha virt. eigenvalues --    0.99316   0.99746   1.00553   1.02429   1.05747
 Alpha virt. eigenvalues --    1.06627   1.09883   1.11081   1.12134   1.22448
 Alpha virt. eigenvalues --    1.23554   1.27912   1.30945   1.31421   1.35554
 Alpha virt. eigenvalues --    1.36562   1.38010   1.40507   1.48804   1.49418
 Alpha virt. eigenvalues --    1.54493   1.56680  12.65475
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.312061   0.327079  -0.076086  -0.011510  -0.002346   0.000401
     2  C    0.327079   5.253911   0.325616  -0.039681  -0.041583   0.000833
     3  C   -0.076086   0.325616   4.810036   0.475610   0.377596  -0.075923
     4  C   -0.011510  -0.039681   0.475610   5.376688  -0.050438  -0.210281
     5  N   -0.002346  -0.041583   0.377596  -0.050438   6.512844   0.406301
     6  C    0.000401   0.000833  -0.075923  -0.210281   0.406301   5.182394
     7  N   -0.000531   0.001229  -0.113616   0.389268  -0.087330   0.478854
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
     9  C    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000003
    10  C    0.000000   0.000001  -0.000001  -0.000029   0.000002  -0.000015
    11  C   -0.000002   0.000003  -0.000070  -0.001460  -0.000045   0.001182
    12  N    0.000000   0.000000   0.000000  -0.000008   0.000000  -0.000018
    13  C    0.000000   0.000001   0.000000   0.000373  -0.000012   0.000116
    14  N    0.000000   0.000000  -0.000046   0.000180  -0.000031   0.000171
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000117
    16  C    0.000000   0.000000   0.000000   0.000001  -0.000001   0.000070
    17  C    0.000000   0.000000  -0.000011   0.000021  -0.000002  -0.000685
    18  C    0.000000  -0.000002  -0.000237   0.000359  -0.000157  -0.002444
    19  N    0.000000   0.000000   0.000000   0.000004   0.000000  -0.000121
    20  C    0.000000   0.000000   0.000007  -0.000157  -0.000001   0.001413
    21  N    0.000000   0.000001   0.000044  -0.000516   0.000045   0.003705
    22  H    0.373543  -0.026746   0.005609  -0.000051   0.000067  -0.000004
    23  H    0.375249  -0.038061  -0.001976   0.002151  -0.000360   0.000007
    24  H    0.374315  -0.034616  -0.004540   0.000514   0.002532   0.000140
    25  H   -0.036296   0.376347  -0.030930   0.002430   0.003003   0.000113
    26  H   -0.038459   0.359334  -0.015503   0.001903  -0.005456   0.000582
    27  H    0.000459  -0.002920  -0.012230   0.334461   0.002095   0.005671
    28  H    0.000402  -0.004536  -0.015480   0.009118   0.299826  -0.023120
    29  H   -0.000009  -0.000425  -0.004775   0.006654  -0.022124   0.328090
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000025   0.000472   0.000001  -0.000042
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    37  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000008
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000010
    39  H    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000038
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000034  -0.000080   0.000080   0.001006
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000003   0.000000  -0.000014
    46  O    0.000000   0.000000   0.000189   0.004910   0.000002  -0.000458
    47  H    0.000000   0.000001  -0.000010   0.000504   0.000000  -0.000067
    48  H    0.000000  -0.000007   0.000107   0.000007   0.000001  -0.000048
    49  Mo   0.000407  -0.002272  -0.006152  -0.016729  -0.000290  -0.034693
               7          8          9         10         11         12
     1  C   -0.000531   0.000000   0.000000   0.000000  -0.000002   0.000000
     2  C    0.001229   0.000000   0.000000   0.000001   0.000003   0.000000
     3  C   -0.113616   0.000000   0.000000  -0.000001  -0.000070   0.000000
     4  C    0.389268   0.000000  -0.000002  -0.000029  -0.001460  -0.000008
     5  N   -0.087330   0.000000   0.000000   0.000002  -0.000045   0.000000
     6  C    0.478854  -0.000001   0.000003  -0.000015   0.001182  -0.000018
     7  N    6.644860   0.000001  -0.000002  -0.000073   0.000697  -0.000011
     8  C    0.000001   5.313416   0.327044  -0.076707  -0.012792  -0.002602
     9  C   -0.000002   0.327044   5.258020   0.323576  -0.041870  -0.040609
    10  C   -0.000073  -0.076707   0.323576   4.797294   0.471089   0.380595
    11  C    0.000697  -0.012792  -0.041870   0.471089   5.399311  -0.050991
    12  N   -0.000011  -0.002602  -0.040609   0.380595  -0.050991   6.526411
    13  C   -0.000078   0.000586   0.000198  -0.069065  -0.214376   0.398696
    14  N   -0.006048  -0.000537   0.001041  -0.110536   0.394169  -0.088397
    15  C    0.000004   0.000000   0.000000  -0.000001   0.000000  -0.000001
    16  C   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000224   0.000000   0.000000  -0.000010   0.000016  -0.000015
    18  C   -0.002013   0.000000  -0.000004  -0.000311   0.000127  -0.000487
    19  N    0.000026   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C   -0.000753   0.000000   0.000000   0.000004  -0.000037  -0.000006
    21  N   -0.005811   0.000000   0.000001   0.000091   0.000008   0.000104
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000071   0.000000   0.000000   0.000000   0.000002   0.000000
    24  H    0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000184   0.000000   0.000000   0.000000  -0.000001   0.000000
    26  H   -0.000201   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.017963   0.000000   0.000000  -0.000002  -0.000165   0.000000
    28  H    0.004390   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.010265   0.000000   0.000000  -0.000002  -0.000013   0.000000
    30  H    0.000000   0.375561  -0.037819  -0.002298   0.002330  -0.000296
    31  H    0.000000   0.373473  -0.026715   0.005674  -0.000020   0.000053
    32  H    0.000000   0.374949  -0.035465  -0.004111   0.000417   0.002504
    33  H    0.000000  -0.035717   0.375785  -0.029552   0.001373   0.002922
    34  H    0.000000  -0.038986   0.359257  -0.015501   0.002441  -0.005518
    35  H   -0.000106   0.000344  -0.002577  -0.010068   0.333303   0.002099
    36  H    0.000000   0.000270  -0.004237  -0.015918   0.008728   0.300273
    37  H    0.000015  -0.000009  -0.000434  -0.005016   0.006700  -0.023703
    38  H    0.000000   0.000000   0.000000  -0.000001   0.000001  -0.000003
    39  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000336   0.000000   0.000001   0.000057   0.000049   0.000049
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000008   0.000000   0.000000   0.000000   0.000001   0.000000
    46  O   -0.003750   0.000000  -0.000001  -0.000100   0.000669   0.000000
    47  H   -0.000369   0.000000   0.000000   0.000004  -0.000163   0.000000
    48  H   -0.000415   0.000000  -0.000007   0.000065   0.000360  -0.000005
    49  Mo   0.066529   0.000318  -0.002109  -0.002339  -0.025521  -0.000848
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000001   0.000000   0.000000   0.000000   0.000000  -0.000002
     3  C    0.000000  -0.000046   0.000000   0.000000  -0.000011  -0.000237
     4  C    0.000373   0.000180   0.000000   0.000001   0.000021   0.000359
     5  N   -0.000012  -0.000031   0.000000  -0.000001  -0.000002  -0.000157
     6  C    0.000116   0.000171  -0.000117   0.000070  -0.000685  -0.002444
     7  N   -0.000078  -0.006048   0.000004  -0.000005  -0.000224  -0.002013
     8  C    0.000586  -0.000537   0.000000   0.000000   0.000000   0.000000
     9  C    0.000198   0.001041   0.000000   0.000000   0.000000  -0.000004
    10  C   -0.069065  -0.110536  -0.000001   0.000000  -0.000010  -0.000311
    11  C   -0.214376   0.394169   0.000000   0.000000   0.000016   0.000127
    12  N    0.398696  -0.088397  -0.000001   0.000000  -0.000015  -0.000487
    13  C    5.188817   0.476934  -0.000059   0.000105  -0.000304   0.001245
    14  N    0.476934   6.616970  -0.000001  -0.000006  -0.000048  -0.002200
    15  C   -0.000059  -0.000001   5.293806   0.331878  -0.067697   0.006177
    16  C    0.000105  -0.000006   0.331878   5.204046   0.343925  -0.065553
    17  C   -0.000304  -0.000048  -0.067697   0.343925   4.889426   0.480638
    18  C    0.001245  -0.002200   0.006177  -0.065553   0.480638   5.425227
    19  N   -0.000122   0.000019   0.003511  -0.031626   0.360567  -0.060382
    20  C    0.000929  -0.000592  -0.000387   0.001310  -0.088957  -0.179962
    21  N    0.003987  -0.003984  -0.000622   0.003294  -0.118899   0.351637
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000004   0.000059   0.000000   0.000000   0.000000  -0.000001
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000018
    29  H   -0.000021   0.000012  -0.000030   0.000014   0.000600   0.006362
    30  H   -0.000004  -0.000066   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000146   0.000007   0.000000   0.000000   0.000000   0.000000
    33  H    0.000159   0.000171   0.000000   0.000000   0.000000   0.000000
    34  H    0.000499  -0.000195   0.000000   0.000000   0.000000   0.000000
    35  H    0.006147  -0.021085   0.000000   0.000000   0.000000   0.000001
    36  H   -0.022061   0.004451   0.000000   0.000000   0.000000   0.000029
    37  H    0.324576  -0.010029  -0.000074   0.000034   0.000622   0.003547
    38  H    0.000128   0.000002   0.371767  -0.032763  -0.007331   0.006877
    39  H    0.000003   0.000000   0.371458  -0.033059  -0.006785   0.005869
    40  H    0.000000   0.000000   0.368855  -0.024200   0.003974  -0.000461
    41  H    0.000000   0.000000  -0.035978   0.366182  -0.020818   0.000521
    42  H    0.000000   0.000000  -0.036232   0.365579  -0.019722   0.000238
    43  H    0.000848  -0.000353   0.001576  -0.003124  -0.028383   0.321590
    44  H   -0.000001   0.000000   0.000070  -0.002983  -0.015984   0.008790
    45  H   -0.000027  -0.000003   0.000001  -0.000275  -0.002336   0.004287
    46  O   -0.000334  -0.003569   0.000000   0.000000  -0.000014   0.000167
    47  H    0.000012   0.000059   0.000000   0.000000   0.000002  -0.000029
    48  H    0.000168  -0.000121   0.000000   0.000000  -0.000001   0.000024
    49  Mo  -0.030240   0.070573   0.001143  -0.002206  -0.003465  -0.002789
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373543   0.375249   0.374315
     2  C    0.000000   0.000000   0.000001  -0.026746  -0.038061  -0.034616
     3  C    0.000000   0.000007   0.000044   0.005609  -0.001976  -0.004540
     4  C    0.000004  -0.000157  -0.000516  -0.000051   0.002151   0.000514
     5  N    0.000000  -0.000001   0.000045   0.000067  -0.000360   0.002532
     6  C   -0.000121   0.001413   0.003705  -0.000004   0.000007   0.000140
     7  N    0.000026  -0.000753  -0.005811   0.000000  -0.000071   0.000008
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    10  C    0.000000   0.000004   0.000091   0.000000   0.000000   0.000000
    11  C    0.000001  -0.000037   0.000008   0.000000   0.000002   0.000000
    12  N    0.000000  -0.000006   0.000104   0.000000   0.000000   0.000000
    13  C   -0.000122   0.000929   0.003987   0.000000   0.000000   0.000000
    14  N    0.000019  -0.000592  -0.003984   0.000000   0.000000   0.000000
    15  C    0.003511  -0.000387  -0.000622   0.000000   0.000000   0.000000
    16  C   -0.031626   0.001310   0.003294   0.000000   0.000000   0.000000
    17  C    0.360567  -0.088957  -0.118899   0.000000   0.000000   0.000000
    18  C   -0.060382  -0.179962   0.351637   0.000000   0.000000   0.000000
    19  N    6.517924   0.405653  -0.086462   0.000000   0.000000   0.000000
    20  C    0.405653   5.185939   0.519228   0.000000   0.000000   0.000000
    21  N   -0.086462   0.519228   6.641204   0.000000   0.000000   0.000000
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              25         26         27         28         29         30
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     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.037819
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              31         32         33         34         35         36
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     9  C   -0.026715  -0.035465   0.375785   0.359257  -0.002577  -0.004237
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    32  H   -0.017814   0.503156   0.002892  -0.003113   0.000002   0.000341
    33  H   -0.002111   0.002892   0.477469  -0.023256   0.000956   0.000051
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              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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     8  C   -0.000009   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000434   0.000000   0.000000   0.000000   0.000000   0.000000
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    43  H   -0.001821   0.000035   0.000217   0.000004   0.000088   0.000120
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              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000001  -0.000007
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     4  C   -0.000080   0.000000   0.000003   0.004910   0.000504   0.000007
     5  N    0.000080   0.000000   0.000000   0.000002   0.000000   0.000001
     6  C    0.001006   0.000000  -0.000014  -0.000458  -0.000067  -0.000048
     7  N   -0.000336   0.000000   0.000008  -0.003750  -0.000369  -0.000415
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000001   0.000000   0.000000  -0.000001   0.000000  -0.000007
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    49  Mo   0.000506   0.000435   0.008988  -0.008195  -0.025615  -0.017531
              49
     1  C    0.000407
     2  C   -0.002272
     3  C   -0.006152
     4  C   -0.016729
     5  N   -0.000290
     6  C   -0.034693
     7  N    0.066529
     8  C    0.000318
     9  C   -0.002109
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    11  C   -0.025521
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    13  C   -0.030240
    14  N    0.070573
    15  C    0.001143
    16  C   -0.002206
    17  C   -0.003465
    18  C   -0.002789
    19  N    0.001886
    20  C   -0.054607
    21  N    0.038084
    22  H   -0.000049
    23  H    0.000997
    24  H    0.000123
    25  H    0.000596
    26  H    0.000567
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    28  H    0.000345
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    30  H    0.000831
    31  H   -0.000055
    32  H    0.000121
    33  H    0.000440
    34  H    0.000488
    35  H    0.007447
    36  H    0.000448
    37  H    0.007888
    38  H    0.000762
    39  H    0.000821
    40  H   -0.000061
    41  H    0.000363
    42  H    0.000394
    43  H    0.000506
    44  H    0.000435
    45  H    0.008988
    46  O   -0.008195
    47  H   -0.025615
    48  H   -0.017531
    49  Mo  12.955833
 Mulliken charges:
               1
     1  C   -0.598677
     2  C   -0.453508
     3  C    0.362715
     4  C   -0.274690
     5  N   -0.394219
     6  C   -0.062966
     7  N   -0.336106
     8  C   -0.598608
     9  C   -0.453073
    10  C    0.363203
    11  C   -0.275455
    12  N   -0.400189
    13  C   -0.067955
    14  N   -0.316971
    15  C   -0.609048
    16  C   -0.420637
    17  C    0.301898
    18  C   -0.306699
    19  N   -0.386125
    20  C   -0.104876
    21  N   -0.314373
    22  H    0.253743
    23  H    0.206645
    24  H    0.198076
    25  H    0.231179
    26  H    0.236793
    27  H    0.246760
    28  H    0.370040
    29  H    0.281973
    30  H    0.207184
    31  H    0.252260
    32  H    0.198701
    33  H    0.231583
    34  H    0.233245
    35  H    0.235613
    36  H    0.368872
    37  H    0.295468
    38  H    0.196619
    39  H    0.193387
    40  H    0.252967
    41  H    0.242466
    42  H    0.244951
    43  H    0.288344
    44  H    0.370223
    45  H    0.283561
    46  O   -0.757887
    47  H    0.482997
    48  H    0.447105
    49  Mo   1.053491
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.059787
     2  C    0.014464
     3  C    0.362715
     4  C   -0.027931
     5  N   -0.024179
     6  C    0.219007
     7  N   -0.336106
     8  C    0.059538
     9  C    0.011755
    10  C    0.363203
    11  C   -0.039842
    12  N   -0.031317
    13  C    0.227513
    14  N   -0.316971
    15  C    0.033925
    16  C    0.066780
    17  C    0.301898
    18  C   -0.018355
    19  N   -0.015902
    20  C    0.178686
    21  N   -0.314373
    46  O    0.172215
    49  Mo   1.053491
 Electronic spatial extent (au):  <R**2>=           9953.8904
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.9991    Y=             -0.8807    Z=             -2.0059  Tot=              2.4078
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -52.3499   YY=            -80.9149   ZZ=            -94.7796
   XY=              0.9540   XZ=              4.8219   YZ=              3.1899
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             23.6649   YY=             -4.9001   ZZ=            -18.7648
   XY=              0.9540   XZ=              4.8219   YZ=              3.1899
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            190.8880  YYY=             98.7283  ZZZ=           -145.9542  XYY=           -115.5290
  XXY=            -72.6545  XXZ=              3.5545  XZZ=              5.2098  YZZ=            -60.1224
  YYZ=             65.2464  XYZ=             24.7850
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4300.2221 YYYY=          -3526.0819 ZZZZ=          -1461.3336 XXXY=            -83.7544
 XXXZ=            -21.1303 YYYX=              7.2792 YYYZ=             55.1495 ZZZX=            111.9205
 ZZZY=             64.2811 XXYY=          -1363.8389 XXZZ=          -1088.0918 YYZZ=           -949.9568
 XXYZ=             -1.2187 YYXZ=           -150.3630 ZZXY=             24.7769
 N-N= 2.087467207023D+03 E-N=-6.575096326471D+03  KE= 1.007471936544D+03
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   13078 LenP2D=   51713.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000181881   -0.001348234   -0.000296362
      3        6          -0.000938314   -0.000928288    0.002627022
      4        6          -0.005738806   -0.003671964    0.003732747
      5        7          -0.003030081    0.003802231   -0.008323950
      6        6           0.005069564   -0.004717306    0.007771464
      7        7          -0.000363205    0.000895151   -0.005172101
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001298077    0.000947475   -0.001243600
     10        6          -0.001585940    0.001911533    0.000799040
     11        6          -0.002898106    0.006008276    0.001404017
     12        7          -0.003171457   -0.006742105   -0.002493078
     13        6           0.008373901    0.008457384    0.002099803
     14        7          -0.003060332   -0.003008170   -0.008265463
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000413360    0.000348269    0.001254907
     17        6           0.000844176   -0.001415562   -0.003214479
     18        6           0.002513306    0.001879297    0.007893086
     19        7          -0.000145432    0.000947267    0.004401858
     20        6           0.003882784   -0.002600680   -0.007615277
     21        7          -0.000770551    0.002342419   -0.007580077
     22        1           0.000960395    0.000215145   -0.000542945
     23        1          -0.000819863    0.001712853   -0.000132466
     24        1          -0.000734454   -0.000077564   -0.000329787
     25        1          -0.000856448   -0.001063333    0.000271742
     26        1           0.000122076    0.000745545   -0.000619112
     27        1           0.001319353   -0.000581006    0.002961167
     28        1           0.000446587   -0.000841144    0.001423031
     29        1          -0.000092093    0.000071234   -0.000654594
     30        1          -0.000384344    0.000080769    0.000520936
     31        1           0.000618719   -0.000393878   -0.000778693
     32        1          -0.000516362    0.000233781    0.000057104
     33        1          -0.000402877    0.000460172    0.000154656
     34        1           0.000239580   -0.000690861   -0.000087292
     35        1          -0.001249628    0.000722771    0.004735014
     36        1           0.000688458    0.001049136    0.001026200
     37        1          -0.000193139   -0.000465281   -0.000406804
     38        1           0.000314430    0.000484924    0.000248700
     39        1           0.000199014   -0.000435065    0.000510308
     40        1          -0.000480538   -0.000020337   -0.000328726
     41        1          -0.000226280    0.000238179   -0.000487693
     42        1          -0.000289822   -0.000378687   -0.000366126
     43        1           0.000839159    0.000899855    0.001627910
     44        1           0.000631277   -0.000124721   -0.000433831
     45        1           0.000032449    0.000543155    0.000469133
     46        8          -0.096420082    0.017308562   -0.046811417
     47        1          -0.005970721   -0.003870976   -0.008487569
     48        1           0.048611551   -0.017147442   -0.021546135
     49       42           0.054215065    0.000129054    0.077896633
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.096420082 RMS     0.013041465

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.093410870 RMS     0.006921237
 Search for a local minimum.
 Step number   1 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00251
     Eigenvalues ---    0.00407   0.00495   0.00584   0.00743   0.00828
     Eigenvalues ---    0.00856   0.01248   0.01384   0.01403   0.01433
     Eigenvalues ---    0.01454   0.01508   0.01837   0.01857   0.01862
     Eigenvalues ---    0.01905   0.01928   0.01934   0.02008   0.02123
     Eigenvalues ---    0.02135   0.02155   0.02276   0.02282   0.02286
     Eigenvalues ---    0.03491   0.03878   0.04032   0.04112   0.04422
     Eigenvalues ---    0.05238   0.05346   0.05371   0.05382   0.05394
     Eigenvalues ---    0.05439   0.05514   0.05530   0.05550   0.06521
     Eigenvalues ---    0.09280   0.09318   0.09334   0.10285   0.12719
     Eigenvalues ---    0.12791   0.12824   0.13101   0.14362   0.14494
     Eigenvalues ---    0.15126   0.15951   0.15990   0.15993   0.15995
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.19679   0.20616   0.22154   0.22710
     Eigenvalues ---    0.22734   0.22783   0.22916   0.22933   0.23303
     Eigenvalues ---    0.23554   0.23698   0.23870   0.24731   0.24863
     Eigenvalues ---    0.24963   0.27343   0.27426   0.28007   0.31819
     Eigenvalues ---    0.31972   0.32102   0.33709   0.33716   0.33759
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34390   0.35697   0.35994   0.35996
     Eigenvalues ---    0.36195   0.36316   0.36339   0.36358   0.39347
     Eigenvalues ---    0.39812   0.40176   0.42775   0.42801   0.43016
     Eigenvalues ---    0.45254   0.45413   0.45424   0.45571   0.45583
     Eigenvalues ---    0.45612   0.49452   0.49583   0.49722   0.53006
     Eigenvalues ---    0.54231   0.54400   0.549701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.75398349D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.763
 Iteration  1 RMS(Cart)=  0.05903102 RMS(Int)=  0.00332569
 Iteration  2 RMS(Cart)=  0.00509162 RMS(Int)=  0.00012152
 Iteration  3 RMS(Cart)=  0.00002007 RMS(Int)=  0.00012106
 Iteration  4 RMS(Cart)=  0.00000015 RMS(Int)=  0.00012106
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00111   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00019   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00158   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00123   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00211   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00106   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00003   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00039   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00031   0.00000   0.00000   0.00000   4.60240
    R1        2.93520   0.00109   0.00000   0.00203   0.00204   2.93724
    R2        2.07183  -0.00107   0.00000  -0.00210  -0.00203   2.06980
    R3        2.06677   0.00181   0.00000   0.00353   0.00349   2.07026
    R4        2.07596  -0.00072   0.00000  -0.00141  -0.00145   2.07451
    R5        2.83628   0.00031   0.00000   0.00060   0.00053   2.83681
    R6        2.06903   0.00044   0.00000   0.00086   0.00086   2.06989
    R7        2.07738  -0.00086   0.00000  -0.00171  -0.00171   2.07567
    R8        2.61666  -0.00064   0.00000  -0.00078  -0.00080   2.61586
    R9        2.65399  -0.00281   0.00000  -0.00565  -0.00567   2.64832
   R10        2.65914   0.00781   0.00000   0.01331   0.01328   2.67242
   R11        2.04559  -0.00318   0.00000  -0.00599  -0.00599   2.03960
   R12        2.58824  -0.00174   0.00000  -0.00301  -0.00306   2.58519
   R13        1.91304   0.00170   0.00000   0.00258   0.00258   1.91562
   R14        2.53984   0.00570   0.00000   0.00781   0.00781   2.54765
   R15        2.03555  -0.00027   0.00000  -0.00050  -0.00050   2.03505
   R16        3.94638   0.00800   0.00000   0.03243   0.03237   3.97876
   R17        2.93407   0.00100   0.00000   0.00228   0.00229   2.93637
   R18        2.07168   0.00014   0.00000   0.00028   0.00025   2.07192
   R19        2.07148  -0.00096   0.00000  -0.00189  -0.00194   2.06954
   R20        2.07489  -0.00036   0.00000  -0.00071  -0.00064   2.07424
   R21        2.83680  -0.00064   0.00000   0.00019   0.00023   2.83703
   R22        2.06986   0.00018   0.00000   0.00036   0.00036   2.07022
   R23        2.07699  -0.00060   0.00000  -0.00118  -0.00118   2.07581
   R24        2.61656  -0.00239   0.00000  -0.00340  -0.00346   2.61310
   R25        2.65338  -0.00048   0.00000  -0.00166  -0.00163   2.65175
   R26        2.65675   0.00824   0.00000   0.01418   0.01418   2.67093
   R27        2.04088  -0.00078   0.00000  -0.00147  -0.00147   2.03942
   R28        2.58794  -0.00114   0.00000  -0.00131  -0.00124   2.58669
   R29        1.91318   0.00155   0.00000   0.00235   0.00235   1.91553
   R30        2.53812   0.00748   0.00000   0.01021   0.01021   2.54833
   R31        2.03590  -0.00015   0.00000  -0.00027  -0.00027   2.03564
   R32        3.94348   0.00586   0.00000   0.02601   0.02602   3.96949
   R33        2.92092   0.00021   0.00000   0.00003  -0.00001   2.92091
   R34        2.07291   0.00027   0.00000   0.00054   0.00059   2.07350
   R35        2.07294   0.00035   0.00000   0.00069   0.00067   2.07361
   R36        2.06931  -0.00058   0.00000  -0.00113  -0.00114   2.06817
   R37        2.84304  -0.00027   0.00000  -0.00019  -0.00018   2.84287
   R38        2.07812  -0.00035   0.00000  -0.00069  -0.00069   2.07742
   R39        2.07824  -0.00035   0.00000  -0.00068  -0.00068   2.07756
   R40        2.61368  -0.00011   0.00000   0.00037   0.00041   2.61409
   R41        2.65250  -0.00112   0.00000  -0.00298  -0.00300   2.64950
   R42        2.65707   0.00867   0.00000   0.01475   0.01477   2.67184
   R43        2.03525   0.00113   0.00000   0.00210   0.00210   2.03735
   R44        2.59435   0.00201   0.00000   0.00208   0.00206   2.59641
   R45        1.91486   0.00077   0.00000   0.00116   0.00116   1.91603
   R46        2.53274   0.00647   0.00000   0.00857   0.00857   2.54131
   R47        2.03778  -0.00058   0.00000  -0.00109  -0.00109   2.03669
   R48        3.95513   0.00659   0.00000   0.02769   0.02771   3.98284
   R49        1.83648   0.00878   0.00000   0.01159   0.01159   1.84806
   R50        2.04090  -0.05467   0.00000  -0.10230  -0.10230   1.93860
   R51        3.61811   0.09341   0.00000   0.25742   0.25742   3.87553
    A1        1.92231  -0.00079   0.00000  -0.00345  -0.00349   1.91882
    A2        1.93508   0.00084   0.00000   0.00345   0.00347   1.93856
    A3        1.94909   0.00043   0.00000   0.00178   0.00179   1.95088
    A4        1.88812  -0.00014   0.00000  -0.00088  -0.00090   1.88722
    A5        1.87765  -0.00003   0.00000  -0.00077  -0.00079   1.87685
    A6        1.88953  -0.00035   0.00000  -0.00029  -0.00024   1.88929
    A7        1.95477  -0.00192   0.00000  -0.00489  -0.00508   1.94968
    A8        1.91177   0.00011   0.00000   0.00104   0.00110   1.91287
    A9        1.91538   0.00098   0.00000   0.00154   0.00159   1.91697
   A10        1.88245   0.00151   0.00000   0.00698   0.00704   1.88948
   A11        1.93275  -0.00001   0.00000  -0.00219  -0.00214   1.93061
   A12        1.86415  -0.00060   0.00000  -0.00224  -0.00226   1.86189
   A13        2.28910   0.00207   0.00000   0.00741   0.00743   2.29653
   A14        2.15527  -0.00074   0.00000  -0.00166  -0.00171   2.15355
   A15        1.83530  -0.00134   0.00000  -0.00582  -0.00579   1.82951
   A16        1.90900   0.00163   0.00000   0.00550   0.00543   1.91443
   A17        2.23143  -0.00160   0.00000  -0.00563  -0.00560   2.22582
   A18        2.14256  -0.00001   0.00000   0.00026   0.00028   2.14284
   A19        1.90030   0.00468   0.00000   0.01042   0.01041   1.91070
   A20        2.18869  -0.00225   0.00000  -0.00486  -0.00485   2.18384
   A21        2.19412  -0.00243   0.00000  -0.00555  -0.00554   2.18858
   A22        1.91479  -0.00096   0.00000  -0.00194  -0.00194   1.91286
   A23        2.16234   0.00106   0.00000   0.00310   0.00310   2.16544
   A24        2.20581  -0.00010   0.00000  -0.00116  -0.00117   2.20464
   A25        1.86521  -0.00402   0.00000  -0.00822  -0.00819   1.85703
   A26        2.08466   0.00767   0.00000   0.02049   0.02052   2.10518
   A27        2.31875  -0.00376   0.00000  -0.01289  -0.01297   2.30578
   A28        1.93328   0.00089   0.00000   0.00378   0.00378   1.93706
   A29        1.92502  -0.00099   0.00000  -0.00438  -0.00436   1.92066
   A30        1.94900   0.00034   0.00000   0.00151   0.00146   1.95046
   A31        1.88833  -0.00011   0.00000  -0.00088  -0.00083   1.88750
   A32        1.88658  -0.00020   0.00000   0.00063   0.00060   1.88718
   A33        1.87959   0.00004   0.00000  -0.00076  -0.00077   1.87882
   A34        1.95609  -0.00288   0.00000  -0.00362  -0.00352   1.95257
   A35        1.91112   0.00018   0.00000  -0.00121  -0.00128   1.90984
   A36        1.91584   0.00143   0.00000   0.00298   0.00299   1.91882
   A37        1.89025   0.00142   0.00000   0.00359   0.00357   1.89381
   A38        1.92865   0.00042   0.00000  -0.00127  -0.00130   1.92735
   A39        1.85912  -0.00044   0.00000  -0.00031  -0.00030   1.85882
   A40        2.29997  -0.00082   0.00000  -0.00052  -0.00066   2.29932
   A41        2.14717   0.00106   0.00000   0.00449   0.00462   2.15179
   A42        1.83334  -0.00030   0.00000  -0.00450  -0.00452   1.82882
   A43        1.91064   0.00121   0.00000   0.00499   0.00501   1.91565
   A44        2.24997  -0.00358   0.00000  -0.01305  -0.01321   2.23676
   A45        2.12072   0.00254   0.00000   0.00950   0.00936   2.13008
   A46        1.90109   0.00407   0.00000   0.00969   0.00970   1.91079
   A47        2.18855  -0.00199   0.00000  -0.00463  -0.00464   2.18391
   A48        2.19327  -0.00206   0.00000  -0.00495  -0.00495   2.18831
   A49        1.91460  -0.00185   0.00000  -0.00370  -0.00372   1.91088
   A50        2.16615   0.00157   0.00000   0.00423   0.00423   2.17038
   A51        2.20212   0.00030   0.00000  -0.00040  -0.00040   2.20172
   A52        1.86494  -0.00314   0.00000  -0.00651  -0.00649   1.85845
   A53        2.12916   0.00634   0.00000   0.01482   0.01451   2.14366
   A54        2.28637  -0.00332   0.00000  -0.00932  -0.00913   2.27724
   A55        1.94392   0.00023   0.00000   0.00118   0.00116   1.94508
   A56        1.94267   0.00028   0.00000   0.00136   0.00138   1.94405
   A57        1.92037  -0.00013   0.00000  -0.00115  -0.00113   1.91924
   A58        1.89654   0.00013   0.00000   0.00167   0.00165   1.89819
   A59        1.87881  -0.00026   0.00000  -0.00158  -0.00161   1.87720
   A60        1.87922  -0.00028   0.00000  -0.00164  -0.00162   1.87761
   A61        1.95429   0.00114   0.00000   0.00512   0.00516   1.95945
   A62        1.90911   0.00019   0.00000   0.00069   0.00065   1.90976
   A63        1.90936  -0.00015   0.00000   0.00044   0.00047   1.90983
   A64        1.91471  -0.00063   0.00000  -0.00282  -0.00283   1.91187
   A65        1.91618  -0.00066   0.00000  -0.00313  -0.00314   1.91304
   A66        1.85766   0.00006   0.00000  -0.00059  -0.00060   1.85706
   A67        2.28160  -0.00165   0.00000  -0.00112  -0.00106   2.28054
   A68        2.17618  -0.00059   0.00000  -0.00267  -0.00273   2.17345
   A69        1.82541   0.00225   0.00000   0.00380   0.00380   1.82920
   A70        1.92095  -0.00151   0.00000  -0.00407  -0.00409   1.91687
   A71        2.23693  -0.00088   0.00000  -0.00397  -0.00396   2.23297
   A72        2.12528   0.00238   0.00000   0.00803   0.00804   2.13332
   A73        1.90372   0.00212   0.00000   0.00420   0.00421   1.90793
   A74        2.19236  -0.00096   0.00000  -0.00172  -0.00172   2.19064
   A75        2.18710  -0.00116   0.00000  -0.00248  -0.00248   2.18462
   A76        1.91568  -0.00171   0.00000  -0.00325  -0.00324   1.91244
   A77        2.16702   0.00094   0.00000   0.00196   0.00195   2.16897
   A78        2.20049   0.00076   0.00000   0.00129   0.00128   2.20177
   A79        1.85901  -0.00116   0.00000  -0.00069  -0.00069   1.85832
   A80        2.05464   0.00018   0.00000   0.00257   0.00266   2.05730
   A81        2.36697   0.00100   0.00000  -0.00185  -0.00193   2.36503
   A82        1.97319  -0.01147   0.00000  -0.03870  -0.03921   1.93398
   A83        2.25524   0.00133   0.00000   0.00810   0.00762   2.26286
   A84        2.00578   0.01163   0.00000   0.04600   0.04550   2.05129
   A85        1.87549  -0.00129   0.00000   0.01187   0.01164   1.88713
   A86        1.78300   0.00156   0.00000   0.00857   0.00889   1.79189
   A87        1.86664   0.00670   0.00000   0.03538   0.03580   1.90244
   A88        1.76333   0.00166   0.00000   0.00055   0.00013   1.76346
   A89        1.85686   0.00068   0.00000  -0.00564  -0.00665   1.85021
   A90        2.28854  -0.00894   0.00000  -0.04358  -0.04387   2.24467
    D1        3.11067   0.00051   0.00000   0.00426   0.00426   3.11492
    D2        1.02287  -0.00023   0.00000  -0.00206  -0.00204   1.02083
    D3       -1.01843  -0.00013   0.00000  -0.00085  -0.00087  -1.01930
    D4        1.02143   0.00066   0.00000   0.00539   0.00543   1.02686
    D5       -1.06637  -0.00008   0.00000  -0.00093  -0.00087  -1.06723
    D6       -3.10767   0.00002   0.00000   0.00028   0.00030  -3.10737
    D7       -1.08738   0.00024   0.00000   0.00216   0.00210  -1.08528
    D8        3.10801  -0.00051   0.00000  -0.00417  -0.00419   3.10382
    D9        1.06670  -0.00041   0.00000  -0.00295  -0.00303   1.06368
   D10       -1.80692   0.00023   0.00000  -0.00126  -0.00123  -1.80815
   D11        1.23059  -0.00004   0.00000  -0.00265  -0.00266   1.22793
   D12        0.29798   0.00019   0.00000   0.00163   0.00164   0.29962
   D13       -2.94769  -0.00009   0.00000   0.00024   0.00021  -2.94748
   D14        2.33199   0.00034   0.00000   0.00182   0.00185   2.33385
   D15       -0.91368   0.00007   0.00000   0.00043   0.00042  -0.91326
   D16        3.03554  -0.00081   0.00000  -0.00452  -0.00461   3.03093
   D17       -0.12740   0.00029   0.00000   0.00213   0.00212  -0.12528
   D18       -0.01617  -0.00056   0.00000  -0.00337  -0.00342  -0.01958
   D19        3.10408   0.00054   0.00000   0.00329   0.00332   3.10739
   D20       -3.05221   0.00036   0.00000   0.00292   0.00297  -3.04924
   D21        0.10184   0.00025   0.00000   0.00197   0.00200   0.10384
   D22        0.00825   0.00033   0.00000   0.00249   0.00252   0.01077
   D23       -3.12088   0.00022   0.00000   0.00154   0.00155  -3.11933
   D24        0.01836   0.00058   0.00000   0.00303   0.00308   0.02144
   D25       -2.96356   0.00168   0.00000   0.00812   0.00827  -2.95529
   D26       -3.10319  -0.00043   0.00000  -0.00313  -0.00318  -3.10636
   D27        0.19807   0.00068   0.00000   0.00196   0.00201   0.20009
   D28        0.00304   0.00005   0.00000  -0.00066  -0.00066   0.00238
   D29       -3.11624  -0.00003   0.00000  -0.00063  -0.00065  -3.11689
   D30        3.13212   0.00016   0.00000   0.00030   0.00032   3.13245
   D31        0.01284   0.00008   0.00000   0.00033   0.00034   0.01318
   D32       -0.01294  -0.00035   0.00000  -0.00134  -0.00137  -0.01431
   D33        2.93864  -0.00016   0.00000  -0.00290  -0.00291   2.93573
   D34        3.10564  -0.00025   0.00000  -0.00131  -0.00132   3.10433
   D35       -0.22596  -0.00007   0.00000  -0.00287  -0.00286  -0.22882
   D36        1.63405  -0.00205   0.00000  -0.02906  -0.02910   1.60494
   D37       -2.80189  -0.00002   0.00000  -0.02142  -0.02169  -2.82358
   D38       -0.35382  -0.00543   0.00000  -0.04513  -0.04507  -0.39889
   D39       -1.29847  -0.00107   0.00000  -0.02436  -0.02432  -1.32280
   D40        0.54877   0.00095   0.00000  -0.01671  -0.01691   0.53186
   D41        2.99684  -0.00445   0.00000  -0.04043  -0.04029   2.95655
   D42       -1.02887  -0.00043   0.00000  -0.00320  -0.00315  -1.03202
   D43        1.06913  -0.00038   0.00000  -0.00184  -0.00179   1.06734
   D44        3.10424   0.00001   0.00000  -0.00120  -0.00118   3.10306
   D45       -3.11897  -0.00023   0.00000  -0.00169  -0.00171  -3.12068
   D46       -1.02097  -0.00018   0.00000  -0.00032  -0.00035  -1.02132
   D47        1.01414   0.00021   0.00000   0.00032   0.00026   1.01440
   D48        1.07489   0.00015   0.00000   0.00121   0.00122   1.07610
   D49       -3.11030   0.00020   0.00000   0.00257   0.00257  -3.10773
   D50       -1.07519   0.00059   0.00000   0.00321   0.00319  -1.07200
   D51        1.76300  -0.00116   0.00000  -0.00902  -0.00908   1.75392
   D52       -1.28731  -0.00005   0.00000   0.00019   0.00011  -1.28720
   D53       -0.34711  -0.00053   0.00000  -0.00765  -0.00766  -0.35476
   D54        2.88577   0.00058   0.00000   0.00156   0.00153   2.88730
   D55       -2.37735  -0.00105   0.00000  -0.00865  -0.00865  -2.38600
   D56        0.85553   0.00006   0.00000   0.00056   0.00054   0.85607
   D57       -3.04827   0.00161   0.00000   0.00866   0.00859  -3.03968
   D58        0.15897  -0.00163   0.00000  -0.01734  -0.01724   0.14173
   D59        0.01410   0.00071   0.00000   0.00100   0.00099   0.01509
   D60       -3.06184  -0.00253   0.00000  -0.02500  -0.02484  -3.08669
   D61        3.06591  -0.00129   0.00000  -0.00722  -0.00715   3.05875
   D62       -0.10004  -0.00054   0.00000  -0.00233  -0.00232  -0.10237
   D63       -0.00524  -0.00039   0.00000  -0.00017  -0.00012  -0.00536
   D64        3.11200   0.00036   0.00000   0.00472   0.00471   3.11671
   D65       -0.01799  -0.00076   0.00000  -0.00146  -0.00149  -0.01948
   D66        3.05258  -0.00248   0.00000  -0.01530  -0.01543   3.03714
   D67        3.06370   0.00193   0.00000   0.02128   0.02148   3.08518
   D68       -0.14892   0.00020   0.00000   0.00745   0.00754  -0.14139
   D69       -0.00594  -0.00009   0.00000  -0.00076  -0.00084  -0.00677
   D70        3.10993   0.00064   0.00000   0.00426   0.00421   3.11415
   D71       -3.12309  -0.00085   0.00000  -0.00567  -0.00569  -3.12878
   D72       -0.00722  -0.00011   0.00000  -0.00065  -0.00064  -0.00786
   D73        0.01448   0.00048   0.00000   0.00125   0.00131   0.01579
   D74       -3.04727   0.00187   0.00000   0.01542   0.01537  -3.03191
   D75       -3.10073  -0.00030   0.00000  -0.00398  -0.00394  -3.10467
   D76        0.12070   0.00109   0.00000   0.01019   0.01012   0.13082
   D77       -1.18104   0.00198   0.00000   0.03549   0.03551  -1.14554
   D78       -3.04215   0.00002   0.00000   0.02241   0.02222  -3.01992
   D79        0.81338   0.00939   0.00000   0.07888   0.07902   0.89240
   D80        1.87043  -0.00004   0.00000   0.01847   0.01843   1.88886
   D81        0.00933  -0.00200   0.00000   0.00539   0.00515   0.01448
   D82       -2.41833   0.00737   0.00000   0.06186   0.06194  -2.35639
   D83       -1.05774  -0.00016   0.00000  -0.00165  -0.00167  -1.05941
   D84        3.09912  -0.00025   0.00000  -0.00196  -0.00197   3.09715
   D85        1.07062  -0.00034   0.00000  -0.00189  -0.00188   1.06874
   D86        1.06172   0.00036   0.00000   0.00226   0.00222   1.06394
   D87       -1.06460   0.00027   0.00000   0.00195   0.00192  -1.06268
   D88       -3.09310   0.00017   0.00000   0.00202   0.00201  -3.09109
   D89       -3.13974   0.00010   0.00000   0.00033   0.00034  -3.13940
   D90        1.01713   0.00001   0.00000   0.00001   0.00004   1.01717
   D91       -1.01138  -0.00008   0.00000   0.00008   0.00013  -1.01125
   D92        0.03260  -0.00018   0.00000   0.00054   0.00059   0.03318
   D93       -3.10652  -0.00048   0.00000  -0.00153  -0.00146  -3.10798
   D94        2.15570   0.00038   0.00000   0.00289   0.00289   2.15860
   D95       -0.98341   0.00009   0.00000   0.00083   0.00084  -0.98257
   D96       -2.09186  -0.00029   0.00000  -0.00128  -0.00128  -2.09313
   D97        1.05221  -0.00059   0.00000  -0.00335  -0.00333   1.04888
   D98       -3.13790  -0.00033   0.00000   0.00027   0.00031  -3.13759
   D99        0.01065   0.00004   0.00000   0.00086   0.00086   0.01151
   D100       0.00159  -0.00008   0.00000   0.00202   0.00206   0.00364
   D101      -3.13305   0.00029   0.00000   0.00261   0.00260  -3.13045
   D102       3.13849   0.00046   0.00000   0.00156   0.00151   3.14000
   D103      -0.00168   0.00009   0.00000  -0.00009  -0.00010  -0.00178
   D104      -0.00117   0.00024   0.00000  -0.00006  -0.00009  -0.00126
   D105      -3.14134  -0.00014   0.00000  -0.00170  -0.00171   3.14014
   D106      -0.00144  -0.00011   0.00000  -0.00328  -0.00330  -0.00474
   D107       3.07509   0.00022   0.00000  -0.00287  -0.00294   3.07215
   D108       3.13372  -0.00047   0.00000  -0.00388  -0.00386   3.12985
   D109      -0.07294  -0.00013   0.00000  -0.00347  -0.00350  -0.07644
   D110       0.00032  -0.00033   0.00000  -0.00203  -0.00202  -0.00170
   D111      -3.14001  -0.00038   0.00000  -0.00184  -0.00181   3.14136
   D112       3.14049   0.00005   0.00000  -0.00039  -0.00040   3.14009
   D113       0.00016   0.00000   0.00000  -0.00019  -0.00020  -0.00004
   D114       0.00067   0.00027   0.00000   0.00320   0.00320   0.00387
   D115      -3.05854  -0.00008   0.00000   0.00242   0.00246  -3.05608
   D116       3.14097   0.00032   0.00000   0.00301   0.00300  -3.13922
   D117       0.08176  -0.00002   0.00000   0.00223   0.00226   0.08401
   D118      -1.00429   0.00100   0.00000   0.00210   0.00220  -1.00210
   D119       0.92906   0.00059   0.00000   0.01737   0.01725   0.94631
   D120       3.08444  -0.00365   0.00000  -0.02612  -0.02587   3.05856
   D121       2.04806   0.00134   0.00000   0.00281   0.00286   2.05092
   D122      -2.30178   0.00093   0.00000   0.01808   0.01791  -2.28386
   D123      -0.14640  -0.00332   0.00000  -0.02541  -0.02521  -0.17161
   D124      -1.55201  -0.00046   0.00000   0.00015   0.00027  -1.55174
   D125       2.73072  -0.00241   0.00000  -0.02715  -0.02688   2.70384
   D126       0.61124   0.00198   0.00000   0.01704   0.01653   0.62777
   D127       1.23148   0.00284   0.00000   0.04818   0.04837   1.27986
   D128      -0.76897   0.00089   0.00000   0.02087   0.02122  -0.74775
   D129      -2.88846   0.00528   0.00000   0.06506   0.06464  -2.82382
         Item               Value     Threshold  Converged?
 Maximum Force            0.093411     0.000450     NO 
 RMS     Force            0.007033     0.000300     NO 
 Maximum Displacement     0.617024     0.001800     NO 
 RMS     Displacement     0.062560     0.001200     NO 
 Predicted change in Energy=-2.528899D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.768208   -3.472925    1.911302
      3          6           0       -1.532800   -2.820764    1.361775
      4          6           0       -1.315663   -2.092055    0.205059
      5          7           0       -0.320523   -2.752269    2.061559
      6          6           0        0.574155   -1.999486    1.351381
      7          7           0       -0.002639   -1.566859    0.212225
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.004892    4.362705    1.155005
     10          6           0       -0.962192    3.480098    0.532379
     11          6           0       -1.054137    2.260031   -0.111907
     12          7           0        0.414478    3.739787    0.612651
     13          6           0        1.107925    2.706477    0.042505
     14          7           0        0.241012    1.773914   -0.401672
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.772055   -0.078019    1.034140
     17          6           0        4.677346   -0.193727    0.008770
     18          6           0        3.312315   -0.000076    0.121731
     19          7           0        4.879547   -0.544817   -1.333470
     20          6           0        3.670913   -0.558273   -1.986763
     21          7           0        2.689990   -0.232896   -1.126288
     22          1           0       -4.296907   -3.134707    3.436242
     23          1           0       -3.644512   -1.636041    2.747046
     24          1           0       -2.694892   -2.566632    3.926340
     25          1           0       -3.498005   -3.564357    1.099632
     26          1           0       -2.547503   -4.493156    2.253202
     27          1           0       -2.004284   -1.932608   -0.610590
     28          1           0       -0.134458   -3.201159    2.951206
     29          1           0        1.587709   -1.812941    1.663844
     30          1           0       -2.261561    3.172112    2.986256
     31          1           0       -2.829347    4.848078    3.120995
     32          1           0       -1.094480    4.499574    3.163966
     33          1           0       -2.981411    4.096059    0.736130
     34          1           0       -1.827145    5.413285    0.887931
     35          1           0       -1.945065    1.728693   -0.409611
     36          1           0        0.828356    4.573202    1.014670
     37          1           0        2.180789    2.670813   -0.047368
     38          1           0        4.704441    1.244551    2.428493
     39          1           0        4.538837   -0.491146    2.805766
     40          1           0        6.052457    0.356228    3.149528
     41          1           0        6.326565   -1.025684    1.088585
     42          1           0        6.495172    0.687009    0.717116
     43          1           0        2.754255    0.290618    0.997174
     44          1           0        5.775527   -0.756028   -1.758487
     45          1           0        3.547763   -0.797287   -3.030456
     46          8           0       -0.635631   -0.279946   -2.852731
     47          1           0       -0.542326   -0.834634   -3.652736
     48          1           0       -1.595805    0.069548   -2.761532
     49         42           0        0.586499   -0.132851   -1.212391
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554321   0.000000
     3  C    2.528946   1.501176   0.000000
     4  C    3.581835   2.632101   1.384253   0.000000
     5  N    3.228901   2.555990   1.401430   2.207437   0.000000
     6  C    4.366139   3.695392   2.261386   2.212247   1.368021
     7  N    4.561196   3.764084   2.288042   1.414184   2.219523
     8  C    6.996060   7.755569   7.174012   6.816033   7.199861
     9  C    7.398916   7.908965   7.201933   6.560591   7.367617
    10  C    7.063327   7.314893   6.380780   5.592939   6.449227
    11  C    6.299292   6.316503   5.311811   4.371443   5.512286
    12  N    7.829614   7.989944   6.884323   6.096712   6.692260
    13  C    7.619204   7.530061   6.266123   5.378300   5.992908
    14  N    6.692522   6.475691   5.231368   4.211540   5.183546
    15  C    9.117421   8.847188   7.513604   7.307563   6.332635
    16  C    9.726829   9.232058   7.809667   7.414813   6.732511
    17  C    8.967705   8.355181   6.877344   6.289541   5.978191
    18  C    7.783472   7.227449   5.741875   5.079518   4.953283
    19  N    9.599775   8.808548   7.318639   6.568230   6.590887
    20  C    8.931534   8.071703   6.588642   5.658844   6.093774
    21  N    7.770921   7.036809   5.542515   4.612398   5.056955
    22  H    1.095289   2.185579   3.470196   4.518350   4.224647
    23  H    1.095534   2.200119   2.789601   3.477526   3.572781
    24  H    1.097785   2.210683   2.827019   3.996927   3.024814
    25  H    2.181251   1.095341   2.117470   2.780387   3.417775
    26  H    2.186537   1.098398   2.149689   3.387862   2.833171
    27  H    4.000750   3.052228   2.213897   1.079308   3.263016
    28  H    3.298826   2.844626   2.150896   3.188523   1.013704
    29  H    5.235576   4.668061   3.293103   3.261215   2.163761
    30  H    5.928202   6.750462   6.251767   6.028369   6.302458
    31  H    7.516851   8.408698   7.974148   7.678501   8.073530
    32  H    7.506018   8.242044   7.551647   7.228667   7.375876
    33  H    7.149868   7.662637   7.094529   6.430358   7.465700
    34  H    8.496932   8.994311   8.252922   7.553679   8.385916
    35  H    5.777210   5.755088   4.899523   3.920724   5.368877
    36  H    8.610563   8.858859   7.769573   7.048257   7.488552
    37  H    8.307517   8.128621   6.777451   5.913865   6.333557
    38  H    8.999905   8.852262   7.521160   7.233135   6.431132
    39  H    8.215849   7.942542   6.661607   6.603162   5.411090
    40  H    9.903649   9.695347   8.415787   8.303805   7.173654
    41  H   10.043937   9.454140   8.066385   7.766686   6.936249
    42  H   10.690601  10.224546   8.784554   8.306295   7.751764
    43  H    7.116029   6.745182   5.309658   4.782134   4.454922
    44  H   10.528610   9.687327   8.210409   7.478333   7.465893
    45  H    9.421508   8.454082   7.014148   5.983134   6.686868
    46  O    6.950615   6.118743   5.002272   3.618876   5.510165
    47  H    7.525884   6.547797   5.483709   4.130586   6.031557
    48  H    6.682753   5.979885   5.035825   3.681259   5.731597
    49  Mo   6.362558   5.671649   4.282829   3.076664   4.289846
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348160   0.000000
     8  C    6.872034   6.612288   0.000000
     9  C    6.867861   6.329105   1.553858   0.000000
    10  C    5.749520   5.147331   2.531129   1.501292   0.000000
    11  C    4.789158   3.981934   3.562413   2.632534   1.382795
    12  N    5.788823   5.338053   3.260896   2.556467   1.403247
    13  C    4.913671   4.418547   4.389661   3.697347   2.263593
    14  N    4.174054   3.405436   4.558735   3.764195   2.287186
    15  C    5.292872   5.974698   8.270310   8.402761   7.222644
    16  C    5.550751   6.019906   9.070485   8.956312   7.632958
    17  C    4.679695   4.881510   8.475221   8.168673   6.750966
    18  C    3.606550   3.667686   7.285232   6.955156   5.527356
    19  N    5.278342   5.222019   9.318343   8.813160   7.335343
    20  C    4.776004   4.398610   8.796429   8.142572   6.642302
    21  N    3.706271   3.289578   7.536653   6.954549   5.465889
    22  H    5.418728   5.594031   7.715584   8.165082   7.956657
    23  H    4.458377   4.437719   6.059368   6.419338   6.186636
    24  H    4.199849   4.694936   6.915614   7.494805   7.147319
    25  H    4.369747   4.122508   8.067760   8.066645   7.508427
    26  H    4.095903   4.382367   8.727568   8.940175   8.309466
    27  H    3.240702   2.194853   6.977046   6.538217   5.629363
    28  H    2.122637   3.192230   7.656359   7.996055   7.153675
    29  H    1.076904   2.167247   7.108912   7.162702   5.983183
    30  H    6.120419   5.937662   1.096415   2.199289   2.793695
    31  H    7.848854   7.589641   1.095156   2.186420   3.472546
    32  H    6.950367   6.834216   1.097642   2.209866   2.825258
    33  H    7.083520   6.419984   2.178743   1.095512   2.120888
    34  H    7.805781   7.246228   2.187545   1.098473   2.147504
    35  H    4.831862   3.875611   3.979109   3.064249   2.218289
    36  H    6.586214   6.247785   3.352245   2.844520   2.152566
    37  H    5.133173   4.774160   5.270857   4.672057   3.296874
    38  H    5.361269   5.913752   7.377514   7.507316   6.379941
    39  H    4.484309   5.339346   8.090611   8.312958   7.155445
    40  H    6.228525   6.999300   8.979240   9.216879   8.112542
    41  H    5.840169   6.412465  10.004775   9.922315   8.587050
    42  H    6.532839   6.896113   9.449189   9.271115   7.965411
    43  H    3.181646   3.415674   6.426056   6.265483   4.919431
    44  H    6.186416   6.158600  10.281387   9.758318   8.281890
    45  H    5.430297   4.869555   9.444244   8.658843   7.164462
    46  O    4.700528   3.383900   7.278412   6.284189   5.069867
    47  H    5.257813   3.970559   8.249830   7.229509   6.025644
    48  H    5.089763   3.749565   6.867966   5.825616   4.783635
    49  Mo   3.171341   2.105467   6.410092   5.703498   4.300706
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207145   0.000000
    13  C    2.213068   1.368819   0.000000
    14  N    1.413395   2.218918   1.348520   0.000000
    15  C    7.061108   6.201016   5.346016   5.927793   0.000000
    16  C    7.305942   6.592187   5.521853   6.006966   1.545681
    17  C    6.235814   5.831745   4.599248   4.870434   2.532706
    18  C    4.922253   4.756578   3.491567   3.585232   3.015980
    19  N    6.675927   6.487069   5.166174   5.268849   3.873631
    20  C    5.812402   5.986204   4.620111   4.440251   4.762181
    21  N    4.611089   4.897354   3.536795   3.248053   4.402636
    22  H    7.225519   8.799345   8.651537   7.708233  10.166406
    23  H    5.482977   7.066156   6.982669   6.053058   9.080924
    24  H    6.503552   7.773007   7.573062   6.796437   8.548298
    25  H    6.431471   8.300312   7.852100   6.688146   9.626983
    26  H    7.309543   8.902027   8.371622   7.355293   9.124064
    27  H    4.327781   6.286715   5.624366   4.338583   8.152170
    28  H    6.328750   7.344856   6.701061   6.011166   6.412658
    29  H    5.169308   5.771851   4.825357   4.352640   4.267955
    30  H    3.447953   3.621801   4.498436   4.438005   8.046300
    31  H    4.505665   4.247647   5.437433   5.593459   9.286540
    32  H    3.968441   3.059974   4.220107   4.682578   7.635148
    33  H    2.793663   3.416758   4.374326   4.131703   9.210056
    34  H    3.397091   2.810916   4.081200   4.380112   8.860342
    35  H    1.079214   3.264500   3.237472   2.186560   7.850315
    36  H    3.188057   1.013654   2.123187   3.191710   6.308633
    37  H    3.261541   2.167530   1.077212   2.166262   4.599971
    38  H    6.375425   5.284625   4.556872   5.311520   1.097249
    39  H    6.882089   6.302451   5.443488   5.821465   1.097307
    40  H    8.047677   7.047768   6.294891   6.956561   1.094430
    41  H    8.167734   7.608483   6.500578   6.862403   2.174317
    42  H    7.755885   6.804794   5.792735   6.445740   2.174417
    43  H    4.428600   4.185592   3.075414   3.236252   2.860308
    44  H    7.645401   7.387523   6.084326   6.234774   4.354665
    45  H    6.248408   6.608687   5.260443   4.945319   5.818466
    46  O    3.760153   5.410162   4.510111   3.315801   7.914797
    47  H    4.730367   6.327268   5.377509   4.241174   8.460989
    48  H    3.480249   5.375593   4.703847   3.442049   8.578946
    49  Mo   3.103004   4.284588   3.147767   2.100566   5.916724
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504380   0.000000
    18  C    2.624668   1.383318   0.000000
    19  N    2.572945   1.402055   2.206936   0.000000
    20  C    3.710970   2.264499   2.210412   1.373962   0.000000
    21  N    3.767035   2.288989   1.413876   2.221346   1.344804
    22  H   10.793397  10.046599   8.871988  10.661379   9.976630
    23  H    9.697072   8.878724   7.613548   9.513200   8.779862
    24  H    9.286937   8.679166   7.559682   9.440628   8.917498
    25  H    9.904183   8.909965   7.748603   9.231521   8.363956
    26  H    9.497083   8.701782   7.685597   9.144106   8.492897
    27  H    8.161868   6.931918   5.704139   7.059437   5.999209
    28  H    6.950974   6.391872   5.489364   7.110193   6.771206
    29  H    4.573318   3.860956   2.939194   4.629064   4.386441
    30  H    8.883304   8.266966   7.023986   9.136248   8.593075
    31  H   10.129438   9.563273   8.379750  10.409258   9.877814
    32  H    8.522900   8.080613   6.994419   9.020079   8.649902
    33  H    9.702314   8.808398   7.534374   9.360323   8.563315
    34  H    9.376761   8.632492   7.503706   9.241934   8.611157
    35  H    8.056213   6.908478   5.559768   7.252427   6.265527
    36  H    6.787812   6.208878   5.280366   6.936860   6.589443
    37  H    4.650046   3.800202   2.905614   4.390630   4.050768
    38  H    2.198457   2.815037   2.967871   4.169516   4.879840
    39  H    2.197763   2.816173   2.991580   4.153582   4.870949
    40  H    2.177628   3.472426   4.099133   4.720685   5.734941
    41  H    1.099325   2.139645   3.327519   2.862070   4.090077
    42  H    1.099396   2.140547   3.310158   2.886614   4.103429
    43  H    3.040457   2.215809   1.078117   3.262932   3.234928
    44  H    2.873756   2.155315   3.189686   1.013918   2.126175
    45  H    4.688897   3.298050   3.259948   2.171900   1.077770
    46  O    7.497131   6.035175   4.950962   5.726735   4.401555
    47  H    7.900042   6.407992   5.459061   5.904210   4.539077
    48  H    8.289406   6.862675   5.692776   6.659354   5.360293
    49  Mo   5.651539   4.269657   3.037694   4.314469   3.208465
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.834813   0.000000
    23  H    7.556286   1.773869   0.000000
    24  H    7.744180   1.768999   1.777221   0.000000
    25  H    7.371882   2.506510   2.540441   3.103340   0.000000
    26  H    7.549974   2.511052   3.100068   2.555897   1.759786
    27  H    5.019082   4.803958   3.748602   4.632780   2.796187
    28  H    5.780489   4.191140   3.848605   2.812354   3.856642
    29  H    3.390635   6.286268   5.346097   4.901796   5.408352
    30  H    7.281824   6.642371   5.008803   5.831356   7.104094
    31  H    8.620835   8.122683   6.545848   7.459530   8.677677
    32  H    7.424606   8.283232   6.657497   7.285177   8.664029
    33  H    7.373822   7.829758   6.110683   7.392630   7.686415
    34  H    7.506061   9.255365   7.513463   8.582773   9.134257
    35  H    5.083817   6.631320   4.916710   6.149189   5.718900
    36  H    5.581035   9.567873   7.846169   8.477519   9.216533
    37  H    3.139248   9.370173   7.764784   8.184952   8.511266
    38  H    4.344804  10.060702   8.837664   8.456878   9.600603
    39  H    4.352698   9.244257   8.263258   7.608558   8.771906
    40  H    5.471367  10.926032   9.907691   9.255413  10.525416
    41  H    4.331150  11.082312  10.126471   9.581966  10.147274
    42  H    4.327097  11.767248  10.598603  10.263653  10.866647
    43  H    2.187987   8.209798   6.907842   6.814476   7.345889
    44  H    3.192786  11.580037  10.479093  10.360673  10.102176
    45  H    2.163369  10.431710   9.263469   9.513061   8.623059
    46  O    3.747342   7.817020   6.499990   7.444817   5.882323
    47  H    4.146432   8.345108   7.157026   8.066954   6.226751
    48  H    4.597123   7.481685   6.119695   7.272212   5.633136
    49  Mo   2.107629   7.380283   5.986499   6.564858   5.814108
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.879794   0.000000
    28  H    2.824756   4.218040   0.000000
    29  H    4.962950   4.253208   2.559357   0.000000
    30  H    7.705548   6.249933   6.718957   6.435558   0.000000
    31  H    9.385689   7.783519   8.490082   8.124214   1.774655
    32  H    9.154778   7.513187   7.763260   7.020852   1.776462
    33  H    8.732949   6.254059   8.140092   7.526871   2.536716
    34  H   10.025989   7.499273   9.018367   8.030045   3.100733
    35  H    6.794477   3.667291   6.235129   5.415061   3.703451
    36  H    9.753421   7.279483   8.069565   6.463812   3.924002
    37  H    8.886609   6.246882   6.987981   4.835705   5.402652
    38  H    9.248929   8.021057   6.591852   4.432490   7.249260
    39  H    8.157059   7.520754   5.404166   3.429327   7.726412
    40  H    9.913589   9.180868   7.139486   5.181364   8.779451
    41  H    9.598374   8.550600   7.067310   4.838126   9.745695
    42  H   10.533928   8.992550   8.003812   5.588313   9.381104
    43  H    7.250568   5.492844   4.935120   2.496045   6.117014
    44  H    9.966575   7.951571   7.942783   5.510648  10.126088
    45  H    8.872923   6.161975   7.424125   5.187467   9.257710
    46  O    6.890352   3.103499   6.516928   5.262391   6.975251
    47  H    7.230880   3.549299   7.027008   5.810349   7.942670
    48  H    6.846281   2.966823   6.743029   5.767363   6.565531
    49  Mo   6.390975   3.211455   5.222052   3.478196   6.054986
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770047   0.000000
    33  H    2.505242   3.101245   0.000000
    34  H    2.512059   2.559687   1.757970   0.000000
    35  H    4.793507   4.601275   2.826864   3.908164   0.000000
    36  H    4.229771   2.884821   3.849620   2.788098   4.220388
    37  H    6.315099   4.938058   5.412347   4.945652   4.247527
    38  H    8.379912   6.690559   8.370633   7.900208   7.246044
    39  H    9.104769   7.534577   9.048755   8.891914   7.570160
    40  H    9.953089   8.261128  10.070829   9.632070   8.860672
    41  H   11.066278   9.481962  10.629906  10.391515   8.845963
    42  H   10.489986   8.838866  10.071128   9.572243   8.578591
    43  H    7.513832   6.101070   6.888206   6.873346   5.111821
    44  H   11.369223   9.952331  10.317453  10.142218   8.221974
    45  H   10.506095   9.379660   8.986775   9.100253   6.589428
    46  O    8.172787   7.697727   6.126339   6.915573   3.423169
    47  H    9.132750   8.673297   7.037259   7.829746   4.365338
    48  H    7.678548   7.415388   5.510566   6.475155   2.899357
    49  Mo   7.433431   6.590717   5.866037   6.402863   3.243242
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564387   0.000000
    38  H    5.301211   3.812208   0.000000
    39  H    6.528653   4.868136   1.783930   0.000000
    40  H    7.044978   5.528767   1.768095   1.768407   0.000000
    41  H    7.847502   5.669387   3.095256   2.535827   2.496458
    42  H    6.877779   4.809763   2.538973   3.094795   2.494402
    43  H    4.695734   2.661815   2.600363   2.658363   3.938918
    44  H    7.782390   5.252934   4.762388   4.736241   5.040081
    45  H    7.252611   4.774426   5.941980   5.927684   6.767296
    46  O    6.375978   4.950683   7.663666   7.670614   9.009015
    47  H    7.273797   5.718583   8.296560   8.224868   9.548828
    48  H    6.357606   5.328783   8.246822   8.303193   9.670508
    49  Mo   5.212027   3.429223   5.666632   5.647560   7.010152
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760606   0.000000
    43  H    3.808203   3.772270   0.000000
    44  H    2.912418   2.954463   4.221045   0.000000
    45  H    4.973973   4.993460   4.246763   2.565646   0.000000
    46  O    8.035065   8.032880   5.161263   6.521271   4.219006
    47  H    8.348551   8.422433   5.809931   6.596183   4.137325
    48  H    8.876198   8.828712   5.753239   7.484933   5.223027
    49  Mo   6.248200   6.269577   3.124207   5.254768   3.537785
                   46         47         48         49
    46  O    0.000000
    47  H    0.977953   0.000000
    48  H    1.025865   1.649730   0.000000
    49  Mo   2.050842   2.778854   2.683888   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.703244   -2.740040    1.691534
      2          6           0       -3.829538   -3.546026    0.690066
      3          6           0       -2.485272   -2.909007    0.488363
      4          6           0       -1.973734   -2.152998   -0.552279
      5          7           0       -1.485452   -2.890491    1.470210
      6          6           0       -0.429210   -2.139923    1.031485
      7          7           0       -0.695612   -1.660729   -0.200155
      8          6           0       -3.199484    4.089478    1.894623
      9          6           0       -2.770707    4.286886    0.414199
     10          6           0       -1.620349    3.397078    0.041643
     11          6           0       -1.568665    2.198623   -0.646220
     12          7           0       -0.303320    3.620365    0.471384
     13          6           0        0.493291    2.587060    0.057430
     14          7           0       -0.250501    1.689257   -0.620234
     15          6           0        3.841883   -0.008228    3.317998
     16          6           0        4.714286   -0.338781    2.085611
     17          6           0        3.908888   -0.398035    0.816366
     18          6           0        2.562389   -0.174134    0.591919
     19          7           0        4.434322   -0.715366   -0.444181
     20          6           0        3.427325   -0.680304   -1.378258
     21          7           0        2.268013   -0.355669   -0.779005
     22          1           0       -5.685048   -3.214119    1.796264
     23          1           0       -4.856155   -1.712832    1.342738
     24          1           0       -4.247163   -2.699969    2.689290
     25          1           0       -4.334678   -3.596139   -0.280549
     26          1           0       -3.718372   -4.580769    1.041388
     27          1           0       -2.433830   -1.953312   -1.507969
     28          1           0       -1.535215   -3.369156    2.362398
     29          1           0        0.477020   -1.987440    1.592930
     30          1           0       -3.496851    3.050955    2.082150
     31          1           0       -4.052235    4.735847    2.127836
     32          1           0       -2.389260    4.343622    2.590155
     33          1           0       -3.615819    4.056498   -0.243717
     34          1           0       -2.514328    5.339995    0.235671
     35          1           0       -2.365625    1.698150   -1.174503
     36          1           0        0.010771    4.431460    0.991929
     37          1           0        1.553808    2.527569    0.236735
     38          1           0        3.354231    0.969160    3.213774
     39          1           0        3.070623   -0.772035    3.478746
     40          1           0        4.464176    0.027588    4.217578
     41          1           0        5.221681   -1.300990    2.244416
     42          1           0        5.506362    0.416977    1.985030
     43          1           0        1.808131    0.104995    1.309915
     44          1           0        5.404447   -0.936310   -0.639294
     45          1           0        3.565022   -0.886185   -2.427182
     46          8           0       -0.520738   -0.271253   -3.280667
     47          1           0       -0.239678   -0.804902   -4.050483
     48          1           0       -1.467252    0.099030   -3.419947
     49         42           0        0.254806   -0.201408   -1.383404
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1927640      0.1542859      0.1211499
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2074.1104251813 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   13045 LenP2D=   51479.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.33D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.003714    0.001091    0.003665 Ang=  -0.61 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.90410776     A.U. after   18 cycles
            NFock= 18  Conv=0.24D-08     -V/T= 2.0503
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   13045 LenP2D=   51479.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000124460   -0.000110222   -0.000274323
      3        6           0.000399182    0.000536808    0.000080156
      4        6          -0.002269044   -0.000700895    0.002583742
      5        7          -0.000205381    0.001765060   -0.002253610
      6        6           0.003031500   -0.003027062    0.003482208
      7        7          -0.004555384   -0.000366314   -0.004546741
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000627358    0.000206101   -0.000459576
     10        6          -0.000001761   -0.000279467   -0.000047160
     11        6          -0.000550160    0.002200832    0.000267937
     12        7           0.000159020   -0.002432994   -0.000740518
     13        6           0.002989858    0.004637092    0.000877599
     14        7          -0.006083718   -0.001617867   -0.005215846
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000221097    0.000273460    0.000958259
     17        6          -0.000391259   -0.000577760   -0.001550972
     18        6           0.001758235    0.000468750    0.002765297
     19        7          -0.000863336    0.000481087    0.001378649
     20        6           0.002285754   -0.001245932   -0.001783627
     21        7          -0.000962000    0.001452264   -0.003873855
     22        1           0.000211869    0.000055470   -0.000149871
     23        1          -0.000337706    0.000458699   -0.000079024
     24        1          -0.000252786   -0.000073770   -0.000055868
     25        1          -0.000296961   -0.000532442    0.000321515
     26        1           0.000136317    0.000217169   -0.000154236
     27        1           0.000655595    0.000322963    0.000426662
     28        1           0.000365210   -0.000371541    0.000416703
     29        1           0.000126057   -0.000074725   -0.000390803
     30        1          -0.000266994    0.000108521    0.000089124
     31        1           0.000100463   -0.000021829   -0.000226490
     32        1          -0.000255225    0.000210915    0.000001963
     33        1          -0.000033128    0.000234727   -0.000006455
     34        1           0.000211550   -0.000217607    0.000176316
     35        1          -0.000518398   -0.000365356    0.003082570
     36        1           0.000401669    0.000351924    0.000355155
     37        1          -0.000018871   -0.000278140   -0.000349075
     38        1           0.000241072    0.000183707    0.000138272
     39        1           0.000198039   -0.000180241    0.000246145
     40        1          -0.000080512   -0.000007466   -0.000089407
     41        1          -0.000018457    0.000028278   -0.000239617
     42        1          -0.000006838   -0.000132883   -0.000220024
     43        1           0.000340866    0.000492183    0.000366205
     44        1           0.000330247    0.000003323   -0.000251435
     45        1          -0.000132004    0.000239230    0.000089643
     46        8          -0.050013435    0.009456809   -0.019915290
     47        1          -0.000099262   -0.000362815   -0.001446554
     48        1           0.032628452   -0.009247786   -0.009674561
     49       42           0.021556257   -0.001169714    0.035445650
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.050013435 RMS     0.006504660

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.035254249 RMS     0.003230781
 Search for a local minimum.
 Step number   2 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.59D-02 DEPred=-2.53D-02 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 3.47D-01 DXNew= 5.0454D-01 1.0419D+00
 Trust test= 1.02D+00 RLast= 3.47D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00251
     Eigenvalues ---    0.00408   0.00411   0.00585   0.00742   0.00830
     Eigenvalues ---    0.00854   0.01246   0.01386   0.01402   0.01433
     Eigenvalues ---    0.01451   0.01506   0.01836   0.01857   0.01861
     Eigenvalues ---    0.01903   0.01924   0.01930   0.02007   0.02120
     Eigenvalues ---    0.02132   0.02154   0.02275   0.02282   0.02286
     Eigenvalues ---    0.03684   0.03861   0.04067   0.04138   0.04417
     Eigenvalues ---    0.05263   0.05328   0.05345   0.05358   0.05384
     Eigenvalues ---    0.05435   0.05531   0.05542   0.05557   0.06647
     Eigenvalues ---    0.09277   0.09304   0.09332   0.09864   0.12668
     Eigenvalues ---    0.12771   0.12843   0.13017   0.14363   0.14501
     Eigenvalues ---    0.15014   0.15669   0.15983   0.15994   0.15994
     Eigenvalues ---    0.15997   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16150   0.19172   0.20607   0.21845   0.22355
     Eigenvalues ---    0.22709   0.22769   0.22803   0.22944   0.23283
     Eigenvalues ---    0.23557   0.23738   0.24636   0.24722   0.24951
     Eigenvalues ---    0.25125   0.27343   0.27425   0.28009   0.31822
     Eigenvalues ---    0.31979   0.32106   0.33484   0.33710   0.33718
     Eigenvalues ---    0.33765   0.33785   0.33847   0.33907   0.34022
     Eigenvalues ---    0.34023   0.34092   0.34097   0.34114   0.34205
     Eigenvalues ---    0.34239   0.34256   0.34400   0.35718   0.35996
     Eigenvalues ---    0.36196   0.36316   0.36339   0.36361   0.39353
     Eigenvalues ---    0.39903   0.40195   0.42791   0.42846   0.43042
     Eigenvalues ---    0.45257   0.45424   0.45431   0.45571   0.45583
     Eigenvalues ---    0.45679   0.49486   0.49585   0.49746   0.53132
     Eigenvalues ---    0.54191   0.54374   0.549831000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.55356399D-02 EMin= 2.29999964D-03
 Quartic linear search produced a step of  1.13386.
 Iteration  1 RMS(Cart)=  0.17161478 RMS(Int)=  0.01491674
 Iteration  2 RMS(Cart)=  0.03316554 RMS(Int)=  0.00212520
 Iteration  3 RMS(Cart)=  0.00101158 RMS(Int)=  0.00198236
 Iteration  4 RMS(Cart)=  0.00000185 RMS(Int)=  0.00198236
 New curvilinear step failed, DQL= 2.06D-05 SP=-4.41D-05.
 ITry= 1 IFail=1 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16462974 RMS(Int)=  0.01192853
 Iteration  2 RMS(Cart)=  0.02559228 RMS(Int)=  0.00177629
 Iteration  3 RMS(Cart)=  0.00060285 RMS(Int)=  0.00170647
 Iteration  4 RMS(Cart)=  0.00000068 RMS(Int)=  0.00170647
 ITry= 2 IFail=0 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00060   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00006   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00052   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00080   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00109   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00042   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00034   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00016   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00049   0.00000   0.00000   0.00000   4.60240
    R1        2.93724   0.00029   0.00232  -0.00194   0.00177   2.93901
    R2        2.06980  -0.00025  -0.00230   0.00145  -0.00012   2.06967
    R3        2.07026   0.00053   0.00395  -0.00183   0.00091   2.07117
    R4        2.07451  -0.00021  -0.00164   0.00073  -0.00107   2.07344
    R5        2.83681   0.00012   0.00060   0.00106   0.00070   2.83751
    R6        2.06989   0.00000   0.00097  -0.00115  -0.00006   2.06983
    R7        2.07567  -0.00022  -0.00194   0.00105  -0.00099   2.07468
    R8        2.61586  -0.00017  -0.00091   0.00092  -0.00093   2.61493
    R9        2.64832  -0.00033  -0.00643   0.00501  -0.00178   2.64653
   R10        2.67242   0.00142   0.01506  -0.01012   0.00518   2.67760
   R11        2.03960  -0.00069  -0.00679   0.00440  -0.00283   2.03676
   R12        2.58519  -0.00198  -0.00347  -0.00393  -0.00703   2.57816
   R13        1.91562   0.00060   0.00292  -0.00095   0.00207   1.91769
   R14        2.54765   0.00325   0.00886   0.00158   0.01012   2.55777
   R15        2.03505  -0.00001  -0.00056   0.00064   0.00001   2.03507
   R16        3.97876   0.00199   0.03671  -0.01460   0.02238   4.00114
   R17        2.93637   0.00035   0.00260  -0.00095   0.00205   2.93842
   R18        2.07192  -0.00003   0.00028  -0.00053  -0.00160   2.07032
   R19        2.06954  -0.00017  -0.00219   0.00160  -0.00040   2.06915
   R20        2.07424  -0.00016  -0.00073   0.00003   0.00018   2.07442
   R21        2.83703  -0.00029   0.00027   0.00318   0.00277   2.83980
   R22        2.07022  -0.00003   0.00041  -0.00063  -0.00016   2.07005
   R23        2.07581  -0.00022  -0.00134   0.00036  -0.00101   2.07480
   R24        2.61310  -0.00070  -0.00392   0.00265  -0.00334   2.60976
   R25        2.65175   0.00018  -0.00185   0.00259   0.00118   2.65293
   R26        2.67093   0.00192   0.01608  -0.00797   0.00799   2.67892
   R27        2.03942  -0.00024  -0.00166   0.00069  -0.00104   2.03837
   R28        2.58669  -0.00198  -0.00141  -0.00461  -0.00459   2.58210
   R29        1.91553   0.00059   0.00266  -0.00064   0.00208   1.91761
   R30        2.54833   0.00374   0.01158   0.00032   0.01180   2.56014
   R31        2.03564   0.00002  -0.00031   0.00048   0.00012   2.03576
   R32        3.96949   0.00142   0.02950  -0.00699   0.02209   3.99158
   R33        2.92091  -0.00015  -0.00001  -0.00335  -0.00327   2.91764
   R34        2.07350   0.00005   0.00066  -0.00046   0.00048   2.07398
   R35        2.07361   0.00009   0.00076  -0.00046   0.00043   2.07404
   R36        2.06817  -0.00012  -0.00129   0.00086  -0.00071   2.06746
   R37        2.84287   0.00006  -0.00020   0.00317   0.00283   2.84570
   R38        2.07742  -0.00005  -0.00078   0.00068  -0.00017   2.07725
   R39        2.07756  -0.00003  -0.00078   0.00074  -0.00011   2.07745
   R40        2.61409  -0.00059   0.00046   0.00155   0.00230   2.61639
   R41        2.64950  -0.00069  -0.00340  -0.00171  -0.00507   2.64443
   R42        2.67184   0.00303   0.01675  -0.00213   0.01514   2.68698
   R43        2.03735   0.00025   0.00238  -0.00151   0.00102   2.03837
   R44        2.59641  -0.00021   0.00233  -0.00676  -0.00398   2.59243
   R45        1.91603   0.00040   0.00132   0.00013   0.00144   1.91746
   R46        2.54131   0.00217   0.00971  -0.00383   0.00624   2.54756
   R47        2.03669  -0.00012  -0.00123   0.00081  -0.00050   2.03619
   R48        3.98284   0.00195   0.03142  -0.00359   0.02846   4.01130
   R49        1.84806   0.00138   0.01314  -0.01076   0.00345   1.85151
   R50        1.93860  -0.03455  -0.11599  -0.04831  -0.15946   1.77914
   R51        3.87553   0.03525   0.29187  -0.05503   0.24236   4.11789
    A1        1.91882  -0.00024  -0.00396   0.00061  -0.00426   1.91455
    A2        1.93856   0.00022   0.00394  -0.00148   0.00297   1.94153
    A3        1.95088   0.00017   0.00203   0.00024   0.00189   1.95277
    A4        1.88722  -0.00008  -0.00102  -0.00096  -0.00153   1.88568
    A5        1.87685  -0.00004  -0.00090  -0.00054  -0.00190   1.87496
    A6        1.88929  -0.00005  -0.00028   0.00215   0.00263   1.89192
    A7        1.94968  -0.00050  -0.00576   0.00797  -0.00136   1.94832
    A8        1.91287  -0.00003   0.00124   0.00091   0.00228   1.91514
    A9        1.91697   0.00027   0.00180  -0.00562  -0.00181   1.91516
   A10        1.88948   0.00066   0.00798   0.00312   0.01151   1.90099
   A11        1.93061  -0.00016  -0.00243  -0.00549  -0.00665   1.92397
   A12        1.86189  -0.00021  -0.00256  -0.00114  -0.00387   1.85803
   A13        2.29653   0.00086   0.00842  -0.00056   0.00709   2.30361
   A14        2.15355  -0.00123  -0.00194  -0.00639  -0.00730   2.14625
   A15        1.82951   0.00037  -0.00656   0.00777   0.00080   1.83031
   A16        1.91443  -0.00032   0.00616  -0.00806  -0.00147   1.91296
   A17        2.22582   0.00060  -0.00635   0.01298   0.00552   2.23134
   A18        2.14284  -0.00027   0.00031  -0.00508  -0.00407   2.13876
   A19        1.91070   0.00111   0.01180  -0.00735   0.00496   1.91566
   A20        2.18384  -0.00036  -0.00550   0.00536  -0.00060   2.18324
   A21        2.18858  -0.00074  -0.00628   0.00182  -0.00455   2.18403
   A22        1.91286  -0.00047  -0.00220   0.00000  -0.00270   1.91016
   A23        2.16544   0.00054   0.00352   0.00059   0.00431   2.16975
   A24        2.20464  -0.00008  -0.00132  -0.00087  -0.00189   2.20275
   A25        1.85703  -0.00069  -0.00928   0.00791  -0.00148   1.85555
   A26        2.10518   0.00454   0.02326   0.00937   0.02999   2.13517
   A27        2.30578  -0.00392  -0.01470  -0.01614  -0.02842   2.27737
   A28        1.93706   0.00023   0.00429  -0.00125   0.00383   1.94089
   A29        1.92066  -0.00039  -0.00494  -0.00059  -0.00576   1.91490
   A30        1.95046   0.00013   0.00166   0.00035   0.00136   1.95182
   A31        1.88750  -0.00003  -0.00094  -0.00067  -0.00085   1.88665
   A32        1.88718   0.00006   0.00068   0.00349   0.00414   1.89132
   A33        1.87882  -0.00001  -0.00087  -0.00130  -0.00287   1.87595
   A34        1.95257  -0.00103  -0.00399   0.01316   0.00677   1.95934
   A35        1.90984   0.00010  -0.00145  -0.00106  -0.00314   1.90670
   A36        1.91882   0.00042   0.00339  -0.00633  -0.00092   1.91791
   A37        1.89381   0.00050   0.00404  -0.00290   0.00173   1.89554
   A38        1.92735   0.00018  -0.00147  -0.00343  -0.00428   1.92307
   A39        1.85882  -0.00012  -0.00034  -0.00005  -0.00051   1.85831
   A40        2.29932  -0.00059  -0.00074  -0.00221  -0.00535   2.29397
   A41        2.15179  -0.00024   0.00524  -0.00379   0.00433   2.15613
   A42        1.82882   0.00079  -0.00513   0.00593   0.00023   1.82905
   A43        1.91565  -0.00035   0.00568  -0.00421   0.00225   1.91789
   A44        2.23676  -0.00104  -0.01497   0.00320  -0.01314   2.22362
   A45        2.13008   0.00146   0.01061   0.00210   0.01144   2.14153
   A46        1.91079   0.00070   0.01100  -0.00836   0.00324   1.91402
   A47        2.18391  -0.00019  -0.00526   0.00582   0.00008   2.18399
   A48        2.18831  -0.00050  -0.00562   0.00247  -0.00328   2.18503
   A49        1.91088  -0.00021  -0.00422   0.00560  -0.00011   1.91077
   A50        2.17038   0.00053   0.00480  -0.00115   0.00424   2.17462
   A51        2.20172  -0.00031  -0.00045  -0.00462  -0.00415   2.19757
   A52        1.85845  -0.00093  -0.00736   0.00152  -0.00542   1.85303
   A53        2.14366   0.00466   0.01645   0.01172   0.02155   2.16521
   A54        2.27724  -0.00383  -0.01035  -0.01504  -0.01981   2.25744
   A55        1.94508   0.00014   0.00131   0.00097   0.00213   1.94721
   A56        1.94405   0.00016   0.00156   0.00107   0.00255   1.94660
   A57        1.91924  -0.00016  -0.00128  -0.00224  -0.00311   1.91612
   A58        1.89819   0.00009   0.00187   0.00232   0.00373   1.90192
   A59        1.87720  -0.00012  -0.00182  -0.00112  -0.00285   1.87434
   A60        1.87761  -0.00013  -0.00184  -0.00112  -0.00277   1.87483
   A61        1.95945   0.00051   0.00585   0.00909   0.01462   1.97407
   A62        1.90976   0.00012   0.00074  -0.00244  -0.00169   1.90807
   A63        1.90983  -0.00006   0.00053   0.00011   0.00051   1.91033
   A64        1.91187  -0.00030  -0.00321  -0.00303  -0.00612   1.90576
   A65        1.91304  -0.00030  -0.00356  -0.00184  -0.00542   1.90762
   A66        1.85706  -0.00001  -0.00068  -0.00253  -0.00292   1.85414
   A67        2.28054  -0.00056  -0.00121   0.01079   0.00919   2.28972
   A68        2.17345  -0.00031  -0.00310  -0.01013  -0.01288   2.16057
   A69        1.82920   0.00087   0.00431  -0.00067   0.00368   1.83289
   A70        1.91687  -0.00053  -0.00463   0.00016  -0.00466   1.91221
   A71        2.23297  -0.00024  -0.00449   0.00210  -0.00252   2.23045
   A72        2.13332   0.00077   0.00912  -0.00227   0.00715   2.14047
   A73        1.90793   0.00072   0.00477  -0.00177   0.00326   1.91119
   A74        2.19064  -0.00029  -0.00195   0.00115  -0.00095   2.18969
   A75        2.18462  -0.00043  -0.00282   0.00061  -0.00230   2.18231
   A76        1.91244  -0.00033  -0.00367   0.00525   0.00124   1.91368
   A77        2.16897   0.00034   0.00221  -0.00104   0.00118   2.17015
   A78        2.20177  -0.00001   0.00146  -0.00421  -0.00242   2.19935
   A79        1.85832  -0.00073  -0.00079  -0.00299  -0.00358   1.85474
   A80        2.05730   0.00088   0.00302   0.02120   0.02315   2.08044
   A81        2.36503  -0.00013  -0.00219  -0.01840  -0.01971   2.34532
   A82        1.93398  -0.00369  -0.04445   0.03470  -0.02591   1.90808
   A83        2.26286  -0.00267   0.00863  -0.01766  -0.01993   2.24292
   A84        2.05129   0.00720   0.05160   0.04664   0.08089   2.13218
   A85        1.88713  -0.00099   0.01319   0.03045   0.03479   1.92192
   A86        1.79189   0.00157   0.01008   0.02198   0.03218   1.82407
   A87        1.90244   0.00410   0.04059   0.01934   0.06112   1.96356
   A88        1.76346   0.00198   0.00015   0.02193   0.01774   1.78120
   A89        1.85021   0.00022  -0.00754  -0.01730  -0.02656   1.82365
   A90        2.24467  -0.00668  -0.04975  -0.06239  -0.10824   2.13643
    D1        3.11492   0.00028   0.00483   0.00518   0.00974   3.12466
    D2        1.02083  -0.00020  -0.00231  -0.00444  -0.00536   1.01548
    D3       -1.01930  -0.00008  -0.00099  -0.00032  -0.00094  -1.02025
    D4        1.02686   0.00039   0.00616   0.00694   0.01253   1.03939
    D5       -1.06723  -0.00009  -0.00098  -0.00269  -0.00256  -1.06979
    D6       -3.10737   0.00003   0.00034   0.00143   0.00185  -3.10552
    D7       -1.08528   0.00019   0.00238   0.00506   0.00575  -1.07952
    D8        3.10382  -0.00029  -0.00475  -0.00457  -0.00934   3.09447
    D9        1.06368  -0.00017  -0.00343  -0.00044  -0.00493   1.05875
   D10       -1.80815   0.00000  -0.00139  -0.01385  -0.01258  -1.82073
   D11        1.22793  -0.00004  -0.00302  -0.00137  -0.00365   1.22428
   D12        0.29962   0.00008   0.00186  -0.00570  -0.00293   0.29669
   D13       -2.94748   0.00004   0.00023   0.00677   0.00600  -2.94148
   D14        2.33385   0.00012   0.00210  -0.00830  -0.00461   2.32923
   D15       -0.91326   0.00008   0.00048   0.00418   0.00432  -0.90893
   D16        3.03093  -0.00023  -0.00523   0.02228   0.01302   3.04394
   D17       -0.12528   0.00023   0.00240   0.00996   0.01127  -0.11401
   D18       -0.01958  -0.00012  -0.00387   0.01209   0.00573  -0.01385
   D19        3.10739   0.00035   0.00376  -0.00023   0.00398   3.11138
   D20       -3.04924   0.00003   0.00337  -0.01808  -0.01150  -3.06074
   D21        0.10384   0.00015   0.00226  -0.00304   0.00017   0.10401
   D22        0.01077   0.00005   0.00286  -0.00866  -0.00415   0.00663
   D23       -3.11933   0.00017   0.00175   0.00639   0.00753  -3.11180
   D24        0.02144   0.00013   0.00349  -0.01123  -0.00529   0.01615
   D25       -2.95529   0.00099   0.00938  -0.01548  -0.00219  -2.95748
   D26       -3.10636  -0.00032  -0.00360   0.00021  -0.00375  -3.11011
   D27        0.20009   0.00054   0.00228  -0.00404  -0.00065   0.19944
   D28        0.00238   0.00004  -0.00075   0.00194   0.00100   0.00338
   D29       -3.11689   0.00017  -0.00073   0.01478   0.01164  -3.10524
   D30        3.13245  -0.00007   0.00037  -0.01313  -0.01065   3.12180
   D31        0.01318   0.00006   0.00038  -0.00029  -0.00001   0.01317
   D32       -0.01431  -0.00011  -0.00155   0.00546   0.00257  -0.01175
   D33        2.93573   0.00010  -0.00330   0.01431   0.00733   2.94305
   D34        3.10433  -0.00023  -0.00150  -0.00772  -0.00823   3.09610
   D35       -0.22882  -0.00002  -0.00324   0.00114  -0.00347  -0.23229
   D36        1.60494  -0.00224  -0.03300  -0.16898  -0.18649   1.41846
   D37       -2.82358   0.00025  -0.02460  -0.12582  -0.13980  -2.96338
   D38       -0.39889  -0.00411  -0.05110  -0.17481  -0.20920  -0.60809
   D39       -1.32280  -0.00185  -0.02758  -0.17820  -0.18780  -1.51060
   D40        0.53186   0.00064  -0.01917  -0.13504  -0.14111   0.39075
   D41        2.95655  -0.00372  -0.04568  -0.18403  -0.21051   2.74604
   D42       -1.03202  -0.00023  -0.00357  -0.00390  -0.00640  -1.03842
   D43        1.06734  -0.00020  -0.00203   0.00021  -0.00200   1.06534
   D44        3.10306  -0.00005  -0.00134  -0.00412  -0.00496   3.09810
   D45       -3.12068  -0.00009  -0.00193  -0.00188  -0.00404  -3.12472
   D46       -1.02132  -0.00007  -0.00040   0.00223   0.00037  -1.02096
   D47        1.01440   0.00009   0.00030  -0.00210  -0.00260   1.01181
   D48        1.07610   0.00009   0.00138  -0.00007   0.00250   1.07860
   D49       -3.10773   0.00012   0.00291   0.00404   0.00691  -3.10082
   D50       -1.07200   0.00028   0.00361  -0.00029   0.00394  -1.06806
   D51        1.75392  -0.00058  -0.01029  -0.01109  -0.02210   1.73183
   D52       -1.28720  -0.00003   0.00012  -0.01026  -0.01065  -1.29785
   D53       -0.35476  -0.00038  -0.00868  -0.01612  -0.02361  -0.37837
   D54        2.88730   0.00017   0.00173  -0.01528  -0.01216   2.87514
   D55       -2.38600  -0.00063  -0.00980  -0.01245  -0.02161  -2.40761
   D56        0.85607  -0.00008   0.00061  -0.01162  -0.01016   0.84590
   D57       -3.03968   0.00082   0.00974  -0.02018  -0.00779  -3.04747
   D58        0.14173  -0.00122  -0.01955  -0.05155  -0.06569   0.07604
   D59        0.01509   0.00031   0.00112  -0.02126  -0.01740  -0.00231
   D60       -3.08669  -0.00173  -0.02817  -0.05262  -0.07530   3.12120
   D61        3.05875  -0.00070  -0.00811   0.01014   0.00047   3.05922
   D62       -0.10237  -0.00031  -0.00263   0.00626   0.00260  -0.09977
   D63       -0.00536  -0.00022  -0.00014   0.01106   0.00970   0.00434
   D64        3.11671   0.00017   0.00534   0.00718   0.01183   3.12854
   D65       -0.01948  -0.00028  -0.00169   0.02400   0.01897  -0.00051
   D66        3.03714  -0.00158  -0.01750   0.00312  -0.01673   3.02042
   D67        3.08518   0.00155   0.02436   0.05314   0.07297  -3.12503
   D68       -0.14139   0.00025   0.00855   0.03226   0.03728  -0.10411
   D69       -0.00677   0.00004  -0.00095   0.00365   0.00190  -0.00487
   D70        3.11415   0.00032   0.00478  -0.00508   0.00055   3.11469
   D71       -3.12878  -0.00035  -0.00645   0.00749  -0.00027  -3.12905
   D72       -0.00786  -0.00007  -0.00072  -0.00124  -0.00163  -0.00949
   D73        0.01579   0.00014   0.00148  -0.01650  -0.01252   0.00326
   D74       -3.03191   0.00099   0.01742   0.00467   0.02289  -3.00902
   D75       -3.10467  -0.00015  -0.00447  -0.00763  -0.01127  -3.11594
   D76        0.13082   0.00069   0.01147   0.01354   0.02414   0.15497
   D77       -1.14554   0.00221   0.04026   0.19119   0.21336  -0.93218
   D78       -3.01992   0.00000   0.02520   0.14889   0.15820  -2.86172
   D79        0.89240   0.00660   0.08960   0.21958   0.28798   1.18037
   D80        1.88886   0.00089   0.02090   0.16624   0.17050   2.05936
   D81        0.01448  -0.00132   0.00584   0.12393   0.11533   0.12981
   D82       -2.35639   0.00528   0.07023   0.19463   0.24512  -2.11127
   D83       -1.05941  -0.00011  -0.00189  -0.00284  -0.00437  -1.06378
   D84        3.09715  -0.00016  -0.00223  -0.00336  -0.00521   3.09195
   D85        1.06874  -0.00019  -0.00213   0.00100  -0.00103   1.06771
   D86        1.06394   0.00021   0.00252   0.00158   0.00375   1.06769
   D87       -1.06268   0.00016   0.00218   0.00106   0.00291  -1.05977
   D88       -3.09109   0.00013   0.00228   0.00542   0.00708  -3.08401
   D89       -3.13940   0.00005   0.00039  -0.00059  -0.00013  -3.13952
   D90        1.01717   0.00000   0.00005  -0.00112  -0.00097   1.01620
   D91       -1.01125  -0.00003   0.00014   0.00324   0.00321  -1.00804
   D92        0.03318  -0.00008   0.00067   0.00662   0.00670   0.03989
   D93       -3.10798  -0.00027  -0.00166   0.00352   0.00163  -3.10636
   D94        2.15860   0.00020   0.00328   0.00749   0.01005   2.16865
   D95       -0.98257   0.00002   0.00096   0.00439   0.00497  -0.97760
   D96       -2.09313  -0.00015  -0.00145   0.00165   0.00002  -2.09311
   D97        1.04888  -0.00033  -0.00377  -0.00145  -0.00506   1.04382
   D98       -3.13759  -0.00024   0.00036   0.00290   0.00300  -3.13459
   D99        0.01151   0.00009   0.00097   0.00586   0.00620   0.01771
   D100       0.00364  -0.00008   0.00233   0.00554   0.00737   0.01101
   D101      -3.13045   0.00024   0.00295   0.00850   0.01057  -3.11988
   D102       3.14000   0.00025   0.00172  -0.00380  -0.00182   3.13818
   D103      -0.00178   0.00004  -0.00012  -0.00202  -0.00200  -0.00379
   D104      -0.00126   0.00010  -0.00010  -0.00623  -0.00578  -0.00704
   D105       3.14014  -0.00010  -0.00194  -0.00446  -0.00596   3.13418
   D106      -0.00474   0.00003  -0.00374  -0.00286  -0.00634  -0.01108
   D107       3.07215   0.00020  -0.00333  -0.00637  -0.00922   3.06293
   D108       3.12985  -0.00027  -0.00438  -0.00560  -0.00939   3.12047
   D109      -0.07644  -0.00011  -0.00396  -0.00910  -0.01227  -0.08870
   D110      -0.00170  -0.00009  -0.00229   0.00471   0.00197   0.00027
   D111       3.14136  -0.00022  -0.00206   0.00082  -0.00130   3.14006
   D112       3.14009   0.00011  -0.00046   0.00295   0.00215  -3.14095
   D113      -0.00004  -0.00002  -0.00023  -0.00095  -0.00112  -0.00116
   D114       0.00387   0.00003   0.00363  -0.00115   0.00261   0.00648
   D115      -3.05608  -0.00022   0.00279   0.00083   0.00354  -3.05255
   D116      -3.13922   0.00017   0.00340   0.00284   0.00595  -3.13327
   D117       0.08401  -0.00009   0.00256   0.00482   0.00688   0.09089
   D118      -1.00210   0.00018   0.00249  -0.02159  -0.01502  -1.01712
   D119       0.94631   0.00023   0.01956   0.02449   0.03924   0.98555
   D120       3.05856  -0.00210  -0.02933  -0.02196  -0.04820   3.01036
   D121       2.05092   0.00040   0.00324  -0.02481  -0.01726   2.03365
   D122      -2.28386   0.00045   0.02031   0.02127   0.03700  -2.24686
   D123      -0.17161  -0.00188  -0.02859  -0.02518  -0.05044  -0.22205
   D124      -1.55174  -0.00043   0.00031  -0.01408  -0.01392  -1.56565
   D125       2.70384  -0.00140  -0.03048  -0.04994  -0.07100   2.63284
   D126       0.62777   0.00054   0.01875  -0.01614   0.00134   0.62911
   D127       1.27986   0.00278   0.05485   0.26840   0.29486   1.57472
   D128      -0.74775   0.00181   0.02406   0.23254   0.23778  -0.50997
   D129      -2.82382   0.00376   0.07329   0.26634   0.31012  -2.51370
         Item               Value     Threshold  Converged?
 Maximum Force            0.035254     0.000450     NO 
 RMS     Force            0.003282     0.000300     NO 
 Maximum Displacement     1.162810     0.001800     NO 
 RMS     Displacement     0.182062     0.001200     NO 
 Predicted change in Energy=-1.226378D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.911439   -3.419397    1.810755
      3          6           0       -1.675082   -2.806569    1.218722
      4          6           0       -1.478288   -2.016105    0.100136
      5          7           0       -0.420605   -2.871800    1.837909
      6          6           0        0.484927   -2.143379    1.123252
      7          7           0       -0.127458   -1.591365    0.049816
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.142968    4.316982    1.152522
     10          6           0       -1.106270    3.480326    0.457153
     11          6           0       -1.181620    2.231527   -0.127706
     12          7           0        0.253362    3.824268    0.394201
     13          6           0        0.954419    2.819186   -0.210235
     14          7           0        0.107747    1.816166   -0.545632
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.743989   -0.040710    1.016495
     17          6           0        4.642698   -0.139185   -0.005823
     18          6           0        3.275379    0.047548    0.106012
     19          7           0        4.856016   -0.459823   -1.351156
     20          6           0        3.655482   -0.472511   -2.014887
     21          7           0        2.660039   -0.171912   -1.156906
     22          1           0       -4.295265   -3.110161    3.470846
     23          1           0       -3.608548   -1.601146    2.841880
     24          1           0       -2.631551   -2.671051    3.873892
     25          1           0       -3.705884   -3.415192    1.056741
     26          1           0       -2.729307   -4.471832    2.064789
     27          1           0       -2.199066   -1.747314   -0.654781
     28          1           0       -0.212066   -3.399396    2.679320
     29          1           0        1.529251   -2.059882    1.372556
     30          1           0       -2.179416    3.173595    3.034491
     31          1           0       -2.828560    4.818716    3.163423
     32          1           0       -1.080099    4.571064    3.075577
     33          1           0       -3.135191    3.984440    0.828691
     34          1           0       -2.050845    5.366992    0.845188
     35          1           0       -2.060556    1.619136   -0.254034
     36          1           0        0.651856    4.694359    0.731656
     37          1           0        2.013833    2.843182   -0.404116
     38          1           0        4.704790    1.244557    2.466383
     39          1           0        4.551357   -0.503193    2.804219
     40          1           0        6.068411    0.340522    3.131611
     41          1           0        6.302735   -0.987102    1.038021
     42          1           0        6.460808    0.732393    0.705002
     43          1           0        2.715944    0.325988    0.985220
     44          1           0        5.757694   -0.653361   -1.774348
     45          1           0        3.543341   -0.690156   -3.064206
     46          8           0       -0.498533   -0.188889   -3.214934
     47          1           0       -0.261928   -0.699063   -4.017248
     48          1           0       -1.287886    0.298026   -3.376864
     49         42           0        0.543365   -0.106989   -1.302821
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555258   0.000000
     3  C    2.528862   1.501547   0.000000
     4  C    3.589828   2.636166   1.383761   0.000000
     5  N    3.219545   2.550462   1.400486   2.206981   0.000000
     6  C    4.363212   3.692720   2.261542   2.217471   1.364302
     7  N    4.569471   3.767382   2.288712   1.416925   2.218722
     8  C    6.996060   7.728234   7.179473   6.769832   7.315522
     9  C    7.331620   7.802267   7.139207   6.454247   7.423939
    10  C    7.043050   7.259273   6.358347   5.520563   6.536523
    11  C    6.239008   6.219554   5.238205   4.264072   5.521480
    12  N    7.893991   8.030771   6.954620   6.098774   6.883012
    13  C    7.714505   7.612435   6.372229   5.421663   6.202653
    14  N    6.725981   6.486846   5.259382   4.197478   5.285589
    15  C    9.117421   8.961034   7.657533   7.461861   6.494534
    16  C    9.714091   9.325385   7.920447   7.543419   6.833155
    17  C    8.956714   8.433548   6.966260   6.403165   6.041818
    18  C    7.774106   7.294010   5.821613   5.182282   5.018203
    19  N    9.606684   8.893263   7.400455   6.682190   6.620461
    20  C    8.955789   8.151327   6.657249   5.762950   6.100419
    21  N    7.783368   7.098912   5.601634   4.701803   5.074316
    22  H    1.095225   2.183232   3.468370   4.527030   4.211447
    23  H    1.096014   2.203455   2.797496   3.496765   3.575682
    24  H    1.097219   2.212440   2.825443   4.000026   3.012277
    25  H    2.183726   1.095307   2.126222   2.799058   3.420316
    26  H    2.185641   1.097873   2.144836   3.384598   2.818099
    27  H    4.016670   3.063039   2.215083   1.077808   3.262039
    28  H    3.283918   2.835740   2.150629   3.188887   1.014800
    29  H    5.233481   4.664764   3.293775   3.265924   2.162799
    30  H    5.945226   6.745437   6.270067   6.002917   6.408746
    31  H    7.488004   8.348837   7.953449   7.610634   8.166962
    32  H    7.577974   8.294640   7.630950   7.238965   7.573836
    33  H    7.007333   7.472035   6.957143   6.267588   7.442817
    34  H    8.425906   8.881080   8.190716   7.442651   8.457002
    35  H    5.572230   5.511277   4.680221   3.698574   5.218637
    36  H    8.700415   8.927182   7.868659   7.068710   7.721447
    37  H    8.450061   8.269454   6.939841   6.005152   6.604104
    38  H    8.997575   8.954846   7.659703   7.379803   6.603715
    39  H    8.224825   8.073695   6.825532   6.779203   5.591463
    40  H    9.913988   9.824427   8.574672   8.467360   7.355270
    41  H   10.037362   9.561077   8.184661   7.904606   7.028172
    42  H   10.675823  10.310144   8.887117   8.423143   7.850320
    43  H    7.101265   6.810056   5.398939   4.884706   4.559700
    44  H   10.539351   9.780481   8.297044   7.598039   7.492747
    45  H    9.461759   8.536873   7.074928   6.081772   6.671070
    46  O    7.344996   6.443280   5.281461   3.910029   5.721479
    47  H    7.991216   6.955987   5.818416   4.490766   6.247306
    48  H    7.396751   6.585329   5.559482   4.181027   6.163914
    49  Mo   6.407495   5.709823   4.308993   3.114497   4.293903
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.353514   0.000000
     8  C    7.017133   6.659291   0.000000
     9  C    6.974449   6.339307   1.554945   0.000000
    10  C    5.882317   5.181317   2.539018   1.502756   0.000000
    11  C    4.845831   3.969544   3.557408   2.629124   1.381027
    12  N    6.016473   5.439919   3.279399   2.561291   1.403872
    13  C    5.160006   4.548741   4.405227   3.700582   2.264718
    14  N    4.313402   3.467153   4.571680   3.768757   2.291036
    15  C    5.484156   6.152857   8.270310   8.500443   7.366418
    16  C    5.664834   6.149218   9.031960   9.011774   7.722473
    17  C    4.751701   4.986613   8.424144   8.200271   6.809246
    18  C    3.690741   3.777366   7.236219   6.977230   5.577285
    19  N    5.297498   5.298879   9.265439   8.835839   7.371812
    20  C    4.763627   4.452579   8.755293   8.160498   6.664096
    21  N    3.717112   3.352785   7.497709   6.967963   5.488999
    22  H    5.412586   5.601857   7.695132   8.072760   7.917483
    23  H    4.472609   4.462478   6.017756   6.326618   6.145704
    24  H    4.190094   4.696782   7.003393   7.515129   7.200002
    25  H    4.380049   4.140698   7.973593   7.889131   7.393623
    26  H    4.079152   4.373422   8.730365   8.855465   8.273787
    27  H    3.243777   2.193704   6.837687   6.328125   5.455164
    28  H    2.117717   3.192245   7.825845   8.099505   7.284792
    29  H    1.076911   2.171136   7.337501   7.361929   6.203050
    30  H    6.246740   5.985288   1.095568   2.202378   2.808629
    31  H    7.975729   7.621000   1.094945   2.183002   3.475841
    32  H    7.165516   6.930967   1.097738   2.211875   2.836643
    33  H    7.123354   6.383001   2.177317   1.095425   2.123368
    34  H    7.931780   7.262973   2.187432   1.097936   2.145298
    35  H    4.746885   3.759855   3.928756   3.043610   2.209180
    36  H    6.850977   6.370445   3.375130   2.851418   2.154120
    37  H    5.434722   4.945341   5.290180   4.676987   3.298905
    38  H    5.575783   6.101874   7.376531   7.619568   6.542483
    39  H    4.695926   5.537343   8.107780   8.412858   7.306564
    40  H    6.432617   7.184597   8.999494   9.335725   8.275695
    41  H    5.932212   6.533687   9.972975   9.973781   8.671140
    42  H    6.645010   7.016720   9.403827   9.331373   8.054392
    43  H    3.330805   3.554737   6.379092   6.290075   4.983775
    44  H    6.198252   6.232370  10.225514   9.782195   8.317509
    45  H    5.385217   4.897354   9.405914   8.671006   7.170200
    46  O    4.858713   3.572566   7.531652   6.487041   5.226538
    47  H    5.391529   4.165969   8.508654   7.444833   6.180653
    48  H    5.417968   4.081486   7.266543   6.115432   4.985950
    49  Mo   3.167985   2.117310   6.430867   5.728578   4.322919
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206441   0.000000
    13  C    2.216938   1.366388   0.000000
    14  N    1.417623   2.221929   1.354767   0.000000
    15  C    7.172553   6.439339   5.630382   6.119719   0.000000
    16  C    7.378097   6.743315   5.711729   6.136403   1.543949
    17  C    6.289500   5.927500   4.732562   4.967954   2.544848
    18  C    4.968826   4.845540   3.628890   3.685993   3.047545
    19  N    6.722592   6.525653   5.222649   5.326824   3.875904
    20  C    5.854129   5.986688   4.624692   4.470254   4.779100
    21  N    4.646947   4.916044   3.570993   3.292462   4.438053
    22  H    7.153879   8.845454   8.733079   7.732225  10.160117
    23  H    5.421975   7.095111   7.048078   6.079812   9.042235
    24  H    6.492331   7.913289   7.725411   6.868119   8.516194
    25  H    6.297640   8.277945   7.886134   6.669219   9.764285
    26  H    7.220623   8.972873   8.479652   7.375777   9.274126
    27  H    4.140553   6.177159   5.567315   4.246373   8.294481
    28  H    6.366061   7.590766   6.955643   6.140414   6.570626
    29  H    5.292995   6.099860   5.161488   4.552347   4.502567
    30  H    3.447111   3.648687   4.524906   4.459934   7.973926
    31  H    4.498609   4.260957   5.448910   5.603062   9.274680
    32  H    3.967967   3.086356   4.243218   4.702510   7.655156
    33  H    2.793535   3.420047   4.377452   4.136040   9.285886
    34  H    3.396059   2.809405   4.078829   4.382040   9.020670
    35  H    1.078661   3.261446   3.245321   2.196677   7.882303
    36  H    3.188366   1.014757   2.120137   3.195547   6.581945
    37  H    3.265187   2.167741   1.077277   2.169782   4.995747
    38  H    6.507936   5.546536   4.869191   5.525556   1.097500
    39  H    6.995849   6.558039   5.750052   6.028814   1.097537
    40  H    8.170801   7.310588   6.592771   7.157454   1.094054
    41  H    8.230071   7.756204   6.682100   6.981700   2.171483
    42  H    7.832465   6.941807   5.959252   6.565061   2.173225
    43  H    4.478915   4.318747   3.278432   3.371472   2.899798
    44  H    7.693380   7.419532   6.129966   6.287305   4.344542
    45  H    6.283671   6.569975   5.211828   4.942486   5.832689
    46  O    3.981960   5.449462   4.493083   3.393080   8.057532
    47  H    4.956080   6.339317   5.324558   4.302924   8.527566
    48  H    3.782426   5.388020   4.627279   3.502629   8.730538
    49  Mo   3.134506   4.291709   3.150429   2.112255   6.004751
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505879   0.000000
    18  C    2.632641   1.384535   0.000000
    19  N    2.563186   1.399370   2.208886   0.000000
    20  C    3.706425   2.263193   2.216562   1.371854   0.000000
    21  N    3.775133   2.292815   1.421889   2.223272   1.348108
    22  H   10.781093  10.039975   8.866109  10.678105  10.013233
    23  H    9.655928   8.850413   7.588915   9.514884   8.810683
    24  H    9.232177   8.624223   7.515286   9.394377   8.890336
    25  H   10.034383   9.031062   7.850637   9.372210   8.501999
    26  H    9.619277   8.798051   7.766457   9.235909   8.567604
    27  H    8.294443   7.058113   5.811186   7.205328   6.144163
    28  H    7.037070   6.434882   5.537655   7.111350   6.749827
    29  H    4.686988   3.909291   3.015686   4.587610   4.302950
    30  H    8.785466   8.170634   6.935629   9.051682   8.534421
    31  H   10.085232   9.510236   8.328858  10.358432   9.841482
    32  H    8.489785   8.026947   6.946273   8.952277   8.589307
    33  H    9.750740   8.842864   7.557565   9.400138   8.606020
    34  H    9.488520   8.708945   7.563831   9.299486   8.651126
    35  H    8.079619   6.934473   5.574202   7.305116   6.336298
    36  H    6.959299   6.311406   5.372817   6.969840   6.577371
    37  H    4.924330   3.995508   3.109228   4.459231   4.035271
    38  H    2.198641   2.833795   3.007889   4.183466   4.912346
    39  H    2.198231   2.834992   3.035088   4.166755   4.901767
    40  H    2.173547   3.479406   4.128088   4.712288   5.741924
    41  H    1.099235   2.136421   3.332270   2.842391   4.073451
    42  H    1.099338   2.137860   3.312817   2.867843   4.088942
    43  H    3.050328   2.216063   1.078659   3.264363   3.243605
    44  H    2.857329   2.152969   3.192008   1.014678   2.123644
    45  H    4.681533   3.296341   3.265929   2.170417   1.077505
    46  O    7.542945   6.060786   5.032594   5.676114   4.333173
    47  H    7.864034   6.360846   5.483725   5.775694   4.405324
    48  H    8.298410   6.835707   5.746003   6.513475   5.185132
    49  Mo   5.694743   4.299740   3.077757   4.327330   3.213396
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.855826   0.000000
    23  H    7.571538   1.773218   0.000000
    24  H    7.717225   1.767259   1.778839   0.000000
    25  H    7.479578   2.503660   2.546950   3.105523   0.000000
    26  H    7.610104   2.506665   3.101253   2.554451   1.756802
    27  H    5.132731   4.824126   3.772882   4.642112   2.825177
    28  H    5.777740   4.169254   3.846585   2.794887   3.852243
    29  H    3.352804   6.279401   5.363425   4.893105   5.416940
    30  H    7.223611   6.644757   4.987752   5.921900   7.046539
    31  H    8.584657   8.069251   6.475060   7.525967   8.544299
    32  H    7.375525   8.336351   6.674118   7.449332   8.645851
    33  H    7.402874   7.658989   5.956153   7.336379   7.425109
    34  H    7.541901   9.153885   7.414052   8.609321   8.939277
    35  H    5.129040   6.421441   4.727703   5.980929   5.456161
    36  H    5.592858   9.637826   7.889073   8.654691   9.211970
    37  H    3.174125   9.500649   7.867637   8.383777   8.603285
    38  H    4.394953  10.048557   8.794920   8.434155   9.718014
    39  H    4.401971   9.246804   8.233528   7.578785   8.928351
    40  H    5.501906  10.928315   9.874085   9.236336  10.674611
    41  H    4.330297  11.078972  10.092794   9.523619  10.298953
    42  H    4.327853  11.751945  10.554790  10.212555  10.985800
    43  H    2.199940   8.194052   6.867331   6.776605   7.432457
    44  H    3.195073  11.602151  10.484959  10.312765  10.256807
    45  H    2.164854  10.488425   9.319940   9.496865   8.772645
    46  O    3.769927   8.224881   6.953536   7.807839   6.240461
    47  H    4.122783   8.840405   7.685132   8.471950   6.706979
    48  H    4.553589   8.218954   6.903992   7.949485   6.268299
    49  Mo   2.122691   7.430967   6.053878   6.591878   5.879444
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.885899   0.000000
    28  H    2.804330   4.218267   0.000000
    29  H    4.942873   4.255366   2.556191   0.000000
    30  H    7.726270   6.150321   6.870285   6.626124   0.000000
    31  H    9.355807   7.621528   8.638157   8.337435   1.773255
    32  H    9.247462   7.422234   8.027375   7.326557   1.778513
    33  H    8.555770   5.994165   8.154172   7.654190   2.537031
    34  H    9.937313   7.272223   9.143014   8.261577   3.101704
    35  H    6.551645   3.393047   6.099766   5.391445   3.639349
    36  H    9.860454   7.179493   8.369506   6.841078   3.953717
    37  H    9.061032   6.235704   7.309719   5.237502   5.432912
    38  H    9.386382   8.145930   6.766618   4.711669   7.171906
    39  H    8.324957   7.686399   5.576181   3.688641   7.673012
    40  H   10.084478   9.329898   7.323657   5.427724   8.721375
    41  H    9.735264   8.701961   7.138324   4.903970   9.656303
    42  H   10.648529   9.109960   8.093013   5.706372   9.275746
    43  H    7.337254   5.580816   5.032068   2.692703   6.022701
    44  H   10.067218   8.109267   7.938131   5.455369  10.038339
    45  H    8.941687   6.316499   7.377748   5.061380   9.212634
    46  O    7.155099   3.445996   6.718010   5.353279   7.292941
    47  H    7.570530   4.019642   7.220687   5.840389   8.270506
    48  H    7.378403   3.524685   7.176747   6.004414   7.083022
    49  Mo   6.411165   3.260606   5.221884   3.455923   6.081779
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768096   0.000000
    33  H    2.498202   3.100972   0.000000
    34  H    2.505925   2.559391   1.757137   0.000000
    35  H    4.744065   4.556477   2.814568   3.905741   0.000000
    36  H    4.247617   2.916990   3.854234   2.787457   4.217317
    37  H    6.330785   4.966513   5.416154   4.944895   4.256931
    38  H    8.367307   6.700874   8.464885   8.078449   7.301430
    39  H    9.105763   7.585184   9.117268   9.049085   7.587792
    40  H    9.960487   8.306733  10.163063   9.819136   8.898176
    41  H   11.027484   9.463143  10.669324  10.497333   8.854745
    42  H   10.441945   8.787508  10.132833   9.692647   8.620888
    43  H    7.461279   6.066317   6.902502   6.939279   5.101267
    44  H   11.315872   9.877844  10.361873  10.201956   8.282550
    45  H   10.475312   9.314160   9.033786   9.125093   6.680835
    46  O    8.437332   7.909861   6.381187   7.054224   3.804708
    47  H    9.412520   8.874222   7.326252   7.977502   4.771886
    48  H    8.098498   7.741836   5.889726   6.640952   3.477703
    49  Mo   7.455185   6.609855   5.900416   6.427156   3.295431
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563556   0.000000
    38  H    5.597918   4.246953   0.000000
    39  H    6.820277   5.284947   1.786702   0.000000
    40  H    7.352194   5.933319   1.766145   1.766491   0.000000
    41  H    8.019059   5.928365   3.094180   2.533959   2.490103
    42  H    7.031488   5.045905   2.539365   3.095058   2.489170
    43  H    4.838122   2.959642   2.644451   2.713861   3.980734
    44  H    7.806905   5.302815   4.763874   4.737202   5.015255
    45  H    7.194600   4.679739   5.973231   5.957304   6.769522
    46  O    6.383187   4.837989   7.836243   7.863230   9.147878
    47  H    7.244039   5.548091   8.395440   8.350958   9.605213
    48  H    6.322205   5.120195   8.423278   8.540756   9.822279
    49  Mo   5.215727   3.416644   5.775035   5.752283   7.098632
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.758565   0.000000
    43  H    3.819956   3.777260   0.000000
    44  H    2.884072   2.926066   4.222155   0.000000
    45  H    4.952847   4.974152   4.256171   2.562898   0.000000
    46  O    8.061142   8.040341   5.314062   6.436723   4.075627
    47  H    8.290568   8.339298   5.911272   6.424060   3.922811
    48  H    8.874699   8.768840   5.921082   7.287894   4.941155
    49  Mo   6.278891   6.304922   3.184760   5.264037   3.527381
                   46         47         48         49
    46  O    0.000000
    47  H    0.979779   0.000000
    48  H    0.941480   1.567440   0.000000
    49  Mo   2.179091   2.892606   2.796279   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.692038   -2.737800    1.786321
      2          6           0       -3.941682   -3.480151    0.644084
      3          6           0       -2.581049   -2.892801    0.402543
      4          6           0       -2.091915   -2.070520   -0.597155
      5          7           0       -1.521321   -3.026790    1.308294
      6          6           0       -0.447564   -2.307306    0.871593
      7          7           0       -0.759726   -1.694719   -0.294294
      8          6           0       -3.117223    4.073433    2.054489
      9          6           0       -2.824641    4.240990    0.536538
     10          6           0       -1.671065    3.391922    0.081981
     11          6           0       -1.633002    2.168602   -0.557764
     12          7           0       -0.329414    3.687160    0.371227
     13          6           0        0.472016    2.679092   -0.085416
     14          7           0       -0.292042    1.720912   -0.662911
     15          6           0        3.885094   -0.110910    3.417153
     16          6           0        4.729014   -0.398972    2.156757
     17          6           0        3.913072   -0.419680    0.891261
     18          6           0        2.566253   -0.186421    0.670794
     19          7           0        4.444260   -0.699484   -0.372774
     20          6           0        3.445695   -0.643713   -1.311784
     21          7           0        2.277255   -0.337360   -0.713209
     22          1           0       -5.684731   -3.179560    1.923898
     23          1           0       -4.822950   -1.675476    1.550576
     24          1           0       -4.161459   -2.817319    2.743427
     25          1           0       -4.524146   -3.419353   -0.281517
     26          1           0       -3.856763   -4.547071    0.888613
     27          1           0       -2.595640   -1.748192   -1.493835
     28          1           0       -1.542119   -3.591654    2.151095
     29          1           0        0.504310   -2.271671    1.373990
     30          1           0       -3.357178    3.032877    2.299302
     31          1           0       -3.973179    4.695282    2.336532
     32          1           0       -2.264838    4.386167    2.671470
     33          1           0       -3.714345    3.957385   -0.036130
     34          1           0       -2.630818    5.297217    0.307886
     35          1           0       -2.469511    1.594218   -0.923612
     36          1           0       -0.003505    4.529163    0.834419
     37          1           0        1.546686    2.670667   -0.010991
     38          1           0        3.398255    0.871095    3.360929
     39          1           0        3.118583   -0.880757    3.573308
     40          1           0        4.529535   -0.106285    4.301250
     41          1           0        5.239139   -1.365629    2.273658
     42          1           0        5.521345    0.357659    2.065844
     43          1           0        1.814203    0.080844    1.396393
     44          1           0        5.417082   -0.911055   -0.568800
     45          1           0        3.591151   -0.819206   -2.364904
     46          8           0       -0.272258   -0.163048   -3.484841
     47          1           0        0.141815   -0.652508   -4.225746
     48          1           0       -0.983387    0.358356   -3.814719
     49         42           0        0.265277   -0.188653   -1.373245
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1888651      0.1508741      0.1196666
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2057.7652063859 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   13006 LenP2D=   51168.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.48D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999946   -0.009483    0.003858    0.002009 Ang=  -1.20 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.91693221     A.U. after   19 cycles
            NFock= 19  Conv=0.69D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   13006 LenP2D=   51168.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000242682    0.000412494    0.000590469
      3        6          -0.001185323    0.001088423   -0.001388380
      4        6           0.000805810    0.000047599    0.002148156
      5        7           0.001454500   -0.000520173    0.001261872
      6        6           0.001719519   -0.000975917   -0.002018259
      7        7          -0.003363359    0.001496857   -0.001859001
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000273901   -0.000311853    0.000309948
     10        6           0.000333159   -0.000879085    0.001935012
     11        6           0.000174350    0.000184363   -0.001102122
     12        7           0.000932929    0.000696708   -0.001104745
     13        6          -0.000193461    0.000422360   -0.001433692
     14        7          -0.004580434   -0.001991488    0.001872688
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000159794   -0.000132481   -0.000248485
     17        6          -0.001126618    0.001177456    0.001969800
     18        6           0.001616822   -0.000870033   -0.001420092
     19        7          -0.000464843   -0.000567667   -0.001811431
     20        6           0.000114806   -0.000555748   -0.000393769
     21        7          -0.001816343    0.001404853    0.002185302
     22        1           0.000003890    0.000171465    0.000042398
     23        1           0.000057892    0.000094928   -0.000089890
     24        1           0.000160894    0.000121231    0.000009126
     25        1           0.000284016    0.000326793    0.000010043
     26        1           0.000043950   -0.000310778    0.000148882
     27        1          -0.000181586    0.000466752   -0.000612872
     28        1          -0.000140625    0.000088816   -0.000315082
     29        1           0.000492788    0.000448010   -0.000145674
     30        1          -0.000017383   -0.000412337   -0.000012559
     31        1          -0.000155181   -0.000013888    0.000093245
     32        1          -0.000165958   -0.000228672   -0.000070355
     33        1           0.000141489   -0.000007271   -0.000380733
     34        1           0.000132221    0.000250465    0.000197278
     35        1           0.000417636   -0.000852951   -0.000041765
     36        1          -0.000113314   -0.000155228   -0.000213822
     37        1           0.000328974   -0.000293422    0.000051411
     38        1          -0.000088384   -0.000287470    0.000009953
     39        1          -0.000060652    0.000266151   -0.000114925
     40        1           0.000272744    0.000003558    0.000112441
     41        1           0.000119475   -0.000215681   -0.000086368
     42        1           0.000071248    0.000185770   -0.000026350
     43        1          -0.000565017    0.000032749   -0.000488940
     44        1          -0.000087952    0.000050132    0.000123519
     45        1          -0.000058737   -0.000162004   -0.000135770
     46        8           0.031293812   -0.021191400   -0.003736750
     47        1           0.002620054   -0.002015485    0.004022929
     48        1          -0.032320022    0.023940378   -0.004633319
     49       42           0.003426265   -0.000551672    0.007762618
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.032320022 RMS     0.004731217

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.040276039 RMS     0.002576257
 Search for a local minimum.
 Step number   3 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -1.28D-02 DEPred=-1.23D-02 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 9.22D-01 DXNew= 8.4853D-01 2.7646D+00
 Trust test= 1.05D+00 RLast= 9.22D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00226   0.00230   0.00230   0.00230   0.00244
     Eigenvalues ---    0.00251   0.00402   0.00578   0.00743   0.00827
     Eigenvalues ---    0.00845   0.01248   0.01391   0.01405   0.01433
     Eigenvalues ---    0.01447   0.01495   0.01836   0.01857   0.01860
     Eigenvalues ---    0.01903   0.01907   0.01925   0.02009   0.02115
     Eigenvalues ---    0.02128   0.02155   0.02276   0.02281   0.02285
     Eigenvalues ---    0.03679   0.03832   0.04094   0.04219   0.04450
     Eigenvalues ---    0.05290   0.05298   0.05314   0.05325   0.05360
     Eigenvalues ---    0.05409   0.05565   0.05567   0.05579   0.06788
     Eigenvalues ---    0.08413   0.09271   0.09360   0.09476   0.12139
     Eigenvalues ---    0.12775   0.12839   0.12945   0.14297   0.14500
     Eigenvalues ---    0.14590   0.15410   0.15986   0.15993   0.15995
     Eigenvalues ---    0.15996   0.15997   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16251   0.17743   0.20514   0.21141   0.22170
     Eigenvalues ---    0.22713   0.22725   0.22777   0.22897   0.23223
     Eigenvalues ---    0.23558   0.23737   0.24327   0.24749   0.24832
     Eigenvalues ---    0.25012   0.27355   0.27426   0.28010   0.31824
     Eigenvalues ---    0.31994   0.32122   0.33709   0.33717   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34022   0.34023
     Eigenvalues ---    0.34089   0.34096   0.34110   0.34205   0.34238
     Eigenvalues ---    0.34255   0.34392   0.35708   0.35996   0.36196
     Eigenvalues ---    0.36316   0.36339   0.36360   0.39367   0.39798
     Eigenvalues ---    0.40193   0.42789   0.42842   0.43055   0.45254
     Eigenvalues ---    0.45421   0.45424   0.45570   0.45582   0.45620
     Eigenvalues ---    0.48046   0.49551   0.49607   0.49769   0.53137
     Eigenvalues ---    0.54197   0.54369   0.549791000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.84868096D-03 EMin= 2.25551014D-03
 Quartic linear search produced a step of -0.03306.
 Iteration  1 RMS(Cart)=  0.10667554 RMS(Int)=  0.00365822
 Iteration  2 RMS(Cart)=  0.00612864 RMS(Int)=  0.00025752
 Iteration  3 RMS(Cart)=  0.00003750 RMS(Int)=  0.00025696
 New curvilinear step failed, DQL= 9.37D-06 SP=-9.12D-04.
 ITry= 1 IFail=1 DXMaxC= 4.75D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09551280 RMS(Int)=  0.00293937
 Iteration  2 RMS(Cart)=  0.00491981 RMS(Int)=  0.00019940
 Iteration  3 RMS(Cart)=  0.00002402 RMS(Int)=  0.00019910
 New curvilinear step failed, DQL= 7.43D-06 SP=-5.45D-04.
 ITry= 2 IFail=1 DXMaxC= 4.25D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08435154 RMS(Int)=  0.00229869
 Iteration  2 RMS(Cart)=  0.00384379 RMS(Int)=  0.00014824
 Iteration  3 RMS(Cart)=  0.00001457 RMS(Int)=  0.00014810
 New curvilinear step failed, DQL= 5.61D-06 SP=-3.32D-04.
 ITry= 3 IFail=1 DXMaxC= 3.75D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07319242 RMS(Int)=  0.00173644
 Iteration  2 RMS(Cart)=  0.00290057 RMS(Int)=  0.00010443
 Iteration  3 RMS(Cart)=  0.00000827 RMS(Int)=  0.00010436
 Iteration  4 RMS(Cart)=  0.00000050 RMS(Int)=  0.00010436
 ITry= 4 IFail=0 DXMaxC= 3.25D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00076   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00096   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00011   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00035   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290  -0.00086   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00036   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00060   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00022   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00050   0.00000   0.00000   0.00000   4.60240
    R1        2.93901  -0.00024  -0.00006  -0.00060  -0.00035   2.93866
    R2        2.06967  -0.00006   0.00000  -0.00018  -0.00009   2.06958
    R3        2.07117   0.00010  -0.00003   0.00037   0.00009   2.07126
    R4        2.07344   0.00011   0.00004   0.00019   0.00021   2.07365
    R5        2.83751   0.00027  -0.00002   0.00154   0.00102   2.83854
    R6        2.06983  -0.00021   0.00000  -0.00055  -0.00038   2.06945
    R7        2.07468   0.00034   0.00003   0.00076   0.00057   2.07524
    R8        2.61493  -0.00027   0.00003  -0.00052  -0.00044   2.61449
    R9        2.64653   0.00161   0.00006   0.00344   0.00252   2.64905
   R10        2.67760  -0.00104  -0.00017  -0.00173  -0.00145   2.67615
   R11        2.03676   0.00067   0.00009   0.00136   0.00104   2.03781
   R12        2.57816   0.00007   0.00023  -0.00021   0.00015   2.57830
   R13        1.91769  -0.00034  -0.00007  -0.00042  -0.00036   1.91733
   R14        2.55777  -0.00045  -0.00033   0.00035  -0.00010   2.55767
   R15        2.03507   0.00048   0.00000   0.00113   0.00079   2.03585
   R16        4.00114  -0.00278  -0.00074  -0.01223  -0.00939   3.99175
   R17        2.93842  -0.00036  -0.00007  -0.00105  -0.00076   2.93766
   R18        2.07032   0.00039   0.00005   0.00084   0.00046   2.07078
   R19        2.06915   0.00014   0.00001   0.00033   0.00038   2.06953
   R20        2.07442  -0.00025  -0.00001  -0.00063  -0.00043   2.07400
   R21        2.83980  -0.00041  -0.00009   0.00056   0.00016   2.83996
   R22        2.07005  -0.00001   0.00001  -0.00006  -0.00004   2.07001
   R23        2.07480   0.00020   0.00003   0.00038   0.00030   2.07510
   R24        2.60976   0.00081   0.00011   0.00144   0.00094   2.61070
   R25        2.65293   0.00044  -0.00004   0.00148   0.00103   2.65397
   R26        2.67892  -0.00161  -0.00026  -0.00206  -0.00184   2.67708
   R27        2.03837   0.00015   0.00003   0.00025   0.00021   2.03858
   R28        2.58210  -0.00103   0.00015  -0.00185  -0.00111   2.58099
   R29        1.91761  -0.00025  -0.00007  -0.00025  -0.00025   1.91737
   R30        2.56014  -0.00031  -0.00039   0.00071   0.00009   2.56022
   R31        2.03576   0.00031   0.00000   0.00074   0.00051   2.03627
   R32        3.99158  -0.00214  -0.00073  -0.00739  -0.00609   3.98549
   R33        2.91764  -0.00025   0.00011  -0.00201  -0.00127   2.91637
   R34        2.07398  -0.00021  -0.00002  -0.00049  -0.00042   2.07355
   R35        2.07404  -0.00019  -0.00001  -0.00044  -0.00028   2.07376
   R36        2.06746   0.00028   0.00002   0.00064   0.00048   2.06794
   R37        2.84570  -0.00067  -0.00009  -0.00021  -0.00025   2.84545
   R38        2.07725   0.00024   0.00001   0.00061   0.00043   2.07768
   R39        2.07745   0.00018   0.00000   0.00046   0.00033   2.07778
   R40        2.61639  -0.00111  -0.00008   0.00023   0.00005   2.61644
   R41        2.64443   0.00134   0.00017   0.00147   0.00121   2.64563
   R42        2.68698  -0.00182  -0.00050  -0.00051  -0.00088   2.68610
   R43        2.03837  -0.00010  -0.00003  -0.00014  -0.00014   2.03823
   R44        2.59243  -0.00088   0.00013  -0.00298  -0.00193   2.59050
   R45        1.91746  -0.00014  -0.00005  -0.00010  -0.00012   1.91734
   R46        2.54756   0.00026  -0.00021   0.00079   0.00035   2.54791
   R47        2.03619   0.00017   0.00002   0.00036   0.00027   2.03646
   R48        4.01130  -0.00258  -0.00094  -0.00785  -0.00645   4.00485
   R49        1.85151  -0.00161  -0.00011  -0.00244  -0.00182   1.84969
   R50        1.77914   0.04028   0.00527   0.07615   0.05858   1.83772
   R51        4.11789   0.00302  -0.00801   0.03666   0.01765   4.13553
    A1        1.91455   0.00028   0.00014   0.00149   0.00113   1.91568
    A2        1.94153  -0.00019  -0.00010  -0.00112  -0.00085   1.94068
    A3        1.95277  -0.00005  -0.00006  -0.00007  -0.00018   1.95259
    A4        1.88568  -0.00004   0.00005  -0.00034  -0.00012   1.88557
    A5        1.87496   0.00000   0.00006   0.00060   0.00044   1.87539
    A6        1.89192   0.00001  -0.00009  -0.00052  -0.00038   1.89153
    A7        1.94832   0.00123   0.00005   0.00731   0.00503   1.95335
    A8        1.91514  -0.00032  -0.00008  -0.00216  -0.00162   1.91352
    A9        1.91516  -0.00037   0.00006  -0.00132  -0.00074   1.91442
   A10        1.90099  -0.00059  -0.00038  -0.00294  -0.00240   1.89859
   A11        1.92397  -0.00028   0.00022  -0.00123  -0.00061   1.92336
   A12        1.85803   0.00027   0.00013  -0.00007   0.00006   1.85809
   A13        2.30361   0.00012  -0.00023   0.00084   0.00019   2.30381
   A14        2.14625  -0.00014   0.00024  -0.00046   0.00005   2.14630
   A15        1.83031   0.00003  -0.00003   0.00048   0.00031   1.83062
   A16        1.91296  -0.00022   0.00005  -0.00111  -0.00070   1.91226
   A17        2.23134   0.00053  -0.00018   0.00338   0.00217   2.23351
   A18        2.13876  -0.00031   0.00013  -0.00234  -0.00151   2.13725
   A19        1.91566  -0.00054  -0.00016  -0.00063  -0.00061   1.91505
   A20        2.18324   0.00018   0.00002   0.00005   0.00006   2.18330
   A21        2.18403   0.00036   0.00015   0.00043   0.00045   2.18448
   A22        1.91016  -0.00024   0.00009  -0.00129  -0.00088   1.90928
   A23        2.16975   0.00057  -0.00014   0.00330   0.00221   2.17196
   A24        2.20275  -0.00033   0.00006  -0.00207  -0.00136   2.20140
   A25        1.85555   0.00096   0.00005   0.00256   0.00189   1.85743
   A26        2.13517   0.00268  -0.00099   0.01274   0.00761   2.14279
   A27        2.27737  -0.00365   0.00094  -0.01363  -0.00838   2.26899
   A28        1.94089  -0.00026  -0.00013  -0.00140  -0.00102   1.93987
   A29        1.91490   0.00011   0.00019   0.00025   0.00028   1.91518
   A30        1.95182   0.00008  -0.00004   0.00073   0.00044   1.95226
   A31        1.88665   0.00003   0.00003  -0.00025  -0.00012   1.88654
   A32        1.89132   0.00001  -0.00014  -0.00003  -0.00005   1.89127
   A33        1.87595   0.00003   0.00009   0.00072   0.00049   1.87644
   A34        1.95934   0.00005  -0.00022   0.00565   0.00335   1.96270
   A35        1.90670   0.00025   0.00010   0.00038   0.00039   1.90709
   A36        1.91791  -0.00017   0.00003  -0.00216  -0.00127   1.91664
   A37        1.89554  -0.00026  -0.00006  -0.00274  -0.00188   1.89366
   A38        1.92307   0.00010   0.00014  -0.00107  -0.00051   1.92257
   A39        1.85831   0.00003   0.00002  -0.00037  -0.00029   1.85803
   A40        2.29397   0.00024   0.00018   0.00030   0.00015   2.29412
   A41        2.15613  -0.00053  -0.00014   0.00009   0.00003   2.15616
   A42        1.82905   0.00031  -0.00001   0.00133   0.00094   1.82999
   A43        1.91789  -0.00088  -0.00007  -0.00228  -0.00167   1.91623
   A44        2.22362   0.00130   0.00043   0.00414   0.00334   2.22695
   A45        2.14153  -0.00044  -0.00038  -0.00209  -0.00183   2.13970
   A46        1.91402  -0.00046  -0.00011  -0.00094  -0.00080   1.91322
   A47        2.18399   0.00024   0.00000   0.00073   0.00053   2.18451
   A48        2.18503   0.00023   0.00011   0.00021   0.00028   2.18531
   A49        1.91077   0.00005   0.00000  -0.00022  -0.00023   1.91053
   A50        2.17462   0.00021  -0.00014   0.00173   0.00112   2.17574
   A51        2.19757  -0.00025   0.00014  -0.00160  -0.00094   2.19662
   A52        1.85303   0.00098   0.00018   0.00214   0.00175   1.85479
   A53        2.16521   0.00191  -0.00071   0.00909   0.00527   2.17049
   A54        2.25744  -0.00288   0.00065  -0.00933  -0.00564   2.25180
   A55        1.94721   0.00007  -0.00007   0.00040   0.00023   1.94744
   A56        1.94660   0.00004  -0.00008   0.00030   0.00010   1.94670
   A57        1.91612  -0.00010   0.00010  -0.00049  -0.00026   1.91587
   A58        1.90192  -0.00017  -0.00012  -0.00114  -0.00091   1.90101
   A59        1.87434   0.00007   0.00009   0.00042   0.00042   1.87476
   A60        1.87483   0.00009   0.00009   0.00052   0.00043   1.87526
   A61        1.97407  -0.00121  -0.00048   0.00181   0.00075   1.97482
   A62        1.90807   0.00050   0.00006   0.00091   0.00075   1.90882
   A63        1.91033   0.00021  -0.00002  -0.00078  -0.00059   1.90974
   A64        1.90576   0.00032   0.00020  -0.00080  -0.00035   1.90541
   A65        1.90762   0.00039   0.00018  -0.00108  -0.00056   1.90706
   A66        1.85414  -0.00014   0.00010  -0.00020  -0.00004   1.85410
   A67        2.28972  -0.00006  -0.00030   0.00626   0.00402   2.29374
   A68        2.16057   0.00021   0.00043  -0.00636  -0.00397   2.15660
   A69        1.83289  -0.00015  -0.00012   0.00011  -0.00005   1.83284
   A70        1.91221   0.00029   0.00015  -0.00071  -0.00034   1.91188
   A71        2.23045   0.00060   0.00008   0.00365   0.00262   2.23307
   A72        2.14047  -0.00090  -0.00024  -0.00306  -0.00240   2.13807
   A73        1.91119  -0.00034  -0.00011  -0.00001  -0.00013   1.91106
   A74        2.18969   0.00009   0.00003  -0.00029  -0.00017   2.18951
   A75        2.18231   0.00024   0.00008   0.00031   0.00029   2.18261
   A76        1.91368  -0.00033  -0.00004   0.00039   0.00021   1.91389
   A77        2.17015   0.00019  -0.00004   0.00017   0.00009   2.17024
   A78        2.19935   0.00014   0.00008  -0.00056  -0.00031   2.19905
   A79        1.85474   0.00052   0.00012   0.00035   0.00036   1.85510
   A80        2.08044   0.00180  -0.00077   0.01765   0.01150   2.09194
   A81        2.34532  -0.00231   0.00065  -0.01771  -0.01166   2.33366
   A82        1.90808   0.00490   0.00086   0.02118   0.01558   1.92366
   A83        2.24292  -0.00386   0.00066  -0.02402  -0.01625   2.22667
   A84        2.13218  -0.00103  -0.00267   0.00293  -0.00072   2.13146
   A85        1.92192  -0.00145  -0.00115   0.00903   0.00457   1.92649
   A86        1.82407   0.00076  -0.00106   0.01110   0.00690   1.83097
   A87        1.96356   0.00258  -0.00202   0.01811   0.01061   1.97417
   A88        1.78120   0.00162  -0.00059   0.01817   0.01211   1.79331
   A89        1.82365   0.00057   0.00088  -0.00344  -0.00114   1.82251
   A90        2.13643  -0.00422   0.00358  -0.04919  -0.03090   2.10552
    D1        3.12466  -0.00017  -0.00032  -0.00092  -0.00094   3.12373
    D2        1.01548  -0.00001   0.00018  -0.00055  -0.00011   1.01537
    D3       -1.02025   0.00006   0.00003   0.00156   0.00119  -1.01906
    D4        1.03939  -0.00018  -0.00041  -0.00075  -0.00098   1.03841
    D5       -1.06979  -0.00002   0.00008  -0.00038  -0.00015  -1.06995
    D6       -3.10552   0.00005  -0.00006   0.00173   0.00115  -3.10437
    D7       -1.07952  -0.00002  -0.00019   0.00076   0.00024  -1.07928
    D8        3.09447   0.00014   0.00031   0.00114   0.00107   3.09555
    D9        1.05875   0.00021   0.00016   0.00324   0.00237   1.06112
   D10       -1.82073   0.00000   0.00042  -0.00552  -0.00330  -1.82403
   D11        1.22428   0.00014   0.00012   0.00837   0.00609   1.23037
   D12        0.29669  -0.00001   0.00010  -0.00550  -0.00372   0.29297
   D13       -2.94148   0.00013  -0.00020   0.00838   0.00566  -2.93582
   D14        2.32923  -0.00018   0.00015  -0.00799  -0.00538   2.32385
   D15       -0.90893  -0.00004  -0.00014   0.00590   0.00400  -0.90493
   D16        3.04394   0.00009  -0.00043   0.01401   0.00924   3.05318
   D17       -0.11401   0.00024  -0.00037   0.00948   0.00625  -0.10776
   D18       -0.01385  -0.00002  -0.00019   0.00201   0.00110  -0.01275
   D19        3.11138   0.00013  -0.00013  -0.00252  -0.00188   3.10950
   D20       -3.06074  -0.00011   0.00038  -0.01323  -0.00878  -3.06952
   D21        0.10401  -0.00004  -0.00001  -0.00629  -0.00437   0.09964
   D22        0.00663   0.00000   0.00014  -0.00252  -0.00157   0.00506
   D23       -3.11180   0.00008  -0.00025   0.00441   0.00284  -3.10896
   D24        0.01615   0.00004   0.00017  -0.00077  -0.00025   0.01591
   D25       -2.95748   0.00047   0.00007  -0.00825  -0.00556  -2.96304
   D26       -3.11011  -0.00011   0.00012   0.00341   0.00250  -3.10761
   D27        0.19944   0.00032   0.00002  -0.00407  -0.00281   0.19663
   D28        0.00338   0.00002  -0.00003   0.00213   0.00147   0.00485
   D29       -3.10524   0.00005  -0.00038   0.00414   0.00241  -3.10283
   D30        3.12180  -0.00006   0.00035  -0.00481  -0.00295   3.11885
   D31        0.01317  -0.00002   0.00000  -0.00281  -0.00200   0.01117
   D32       -0.01175  -0.00004  -0.00008  -0.00084  -0.00075  -0.01250
   D33        2.94305   0.00040  -0.00024   0.01122   0.00735   2.95040
   D34        3.09610  -0.00005   0.00027  -0.00276  -0.00163   3.09446
   D35       -0.23229   0.00038   0.00011   0.00930   0.00646  -0.22583
   D36        1.41846  -0.00135   0.00617  -0.14374  -0.09448   1.32398
   D37       -2.96338   0.00027   0.00462  -0.11418  -0.07544  -3.03882
   D38       -0.60809  -0.00270   0.00692  -0.15631  -0.10261  -0.71070
   D39       -1.51060  -0.00154   0.00621  -0.15593  -0.10283  -1.61342
   D40        0.39075   0.00008   0.00467  -0.12637  -0.08379   0.30696
   D41        2.74604  -0.00289   0.00696  -0.16850  -0.11096   2.63508
   D42       -1.03842   0.00008   0.00021  -0.00013   0.00011  -1.03831
   D43        1.06534  -0.00005   0.00007   0.00033   0.00019   1.06553
   D44        3.09810   0.00003   0.00016  -0.00113  -0.00065   3.09745
   D45       -3.12472   0.00013   0.00013   0.00089   0.00072  -3.12400
   D46       -1.02096   0.00000  -0.00001   0.00136   0.00080  -1.02016
   D47        1.01181   0.00008   0.00009  -0.00011  -0.00005   1.01176
   D48        1.07860  -0.00003  -0.00008  -0.00064  -0.00036   1.07824
   D49       -3.10082  -0.00016  -0.00023  -0.00018  -0.00028  -3.10110
   D50       -1.06806  -0.00008  -0.00013  -0.00164  -0.00113  -1.06918
   D51        1.73183   0.00009   0.00073  -0.00051   0.00018   1.73201
   D52       -1.29785  -0.00026   0.00035  -0.02424  -0.01673  -1.31457
   D53       -0.37837  -0.00007   0.00078  -0.00273  -0.00117  -0.37954
   D54        2.87514  -0.00043   0.00040  -0.02646  -0.01808   2.85706
   D55       -2.40761  -0.00001   0.00071  -0.00011   0.00054  -2.40707
   D56        0.84590  -0.00036   0.00034  -0.02384  -0.01638   0.82952
   D57       -3.04747   0.00033   0.00026  -0.01081  -0.00711  -3.05458
   D58        0.07604  -0.00036   0.00217  -0.02510  -0.01540   0.06064
   D59       -0.00231   0.00060   0.00058   0.00958   0.00743   0.00512
   D60        3.12120  -0.00009   0.00249  -0.00470  -0.00086   3.12034
   D61        3.05922  -0.00023  -0.00002   0.00933   0.00635   3.06557
   D62       -0.09977   0.00002  -0.00009   0.00958   0.00655  -0.09322
   D63        0.00434  -0.00051  -0.00032  -0.00902  -0.00673  -0.00239
   D64        3.12854  -0.00026  -0.00039  -0.00877  -0.00653   3.12201
   D65       -0.00051  -0.00047  -0.00063  -0.00677  -0.00552  -0.00602
   D66        3.02042  -0.00059   0.00055   0.00764   0.00573   3.02615
   D67       -3.12503   0.00016  -0.00241   0.00664   0.00222  -3.12282
   D68       -0.10411   0.00004  -0.00123   0.02105   0.01346  -0.09065
   D69       -0.00487   0.00024  -0.00006   0.00513   0.00353  -0.00134
   D70        3.11469   0.00026  -0.00002   0.00094   0.00076   3.11546
   D71       -3.12905  -0.00001   0.00001   0.00488   0.00333  -3.12573
   D72       -0.00949   0.00000   0.00005   0.00068   0.00056  -0.00893
   D73        0.00326   0.00014   0.00041   0.00093   0.00116   0.00442
   D74       -3.00902  -0.00021  -0.00076  -0.01632  -0.01186  -3.02088
   D75       -3.11594   0.00011   0.00037   0.00514   0.00393  -3.11201
   D76        0.15497  -0.00023  -0.00080  -0.01211  -0.00909   0.14588
   D77       -0.93218   0.00028  -0.00705   0.08423   0.05209  -0.88009
   D78       -2.86172  -0.00081  -0.00523   0.05986   0.03676  -2.82497
   D79        1.18037   0.00290  -0.00952   0.10841   0.06645   1.24682
   D80        2.05936   0.00053  -0.00564   0.10344   0.06680   2.12616
   D81        0.12981  -0.00056  -0.00381   0.07908   0.05147   0.18128
   D82       -2.11127   0.00315  -0.00810   0.12763   0.08116  -2.03011
   D83       -1.06378   0.00011   0.00014   0.00090   0.00080  -1.06297
   D84        3.09195   0.00016   0.00017   0.00003   0.00020   3.09215
   D85        1.06771  -0.00007   0.00003   0.00019   0.00016   1.06787
   D86        1.06769  -0.00003  -0.00012  -0.00008  -0.00013   1.06756
   D87       -1.05977   0.00002  -0.00010  -0.00094  -0.00073  -1.06050
   D88       -3.08401  -0.00021  -0.00023  -0.00078  -0.00077  -3.08478
   D89       -3.13952   0.00004   0.00000   0.00044   0.00030  -3.13923
   D90        1.01620   0.00009   0.00003  -0.00042  -0.00031   1.01589
   D91       -1.00804  -0.00014  -0.00011  -0.00026  -0.00034  -1.00838
   D92        0.03989  -0.00019  -0.00022  -0.00220  -0.00182   0.03807
   D93       -3.10636  -0.00016  -0.00005  -0.00101  -0.00085  -3.10720
   D94        2.16865  -0.00013  -0.00033  -0.00038  -0.00060   2.16805
   D95       -0.97760  -0.00010  -0.00016   0.00081   0.00037  -0.97723
   D96       -2.09311   0.00009   0.00000  -0.00166  -0.00116  -2.09427
   D97        1.04382   0.00012   0.00017  -0.00046  -0.00019   1.04364
   D98       -3.13459  -0.00038  -0.00010  -0.00868  -0.00624  -3.14083
   D99        0.01771   0.00005  -0.00021   0.00355   0.00229   0.02000
   D100       0.01101  -0.00040  -0.00024  -0.00969  -0.00707   0.00394
   D101      -3.11988   0.00002  -0.00035   0.00254   0.00147  -3.11841
   D102       3.13818   0.00028   0.00006   0.00639   0.00460  -3.14040
   D103      -0.00379   0.00006   0.00007   0.00083   0.00067  -0.00312
   D104      -0.00704   0.00030   0.00019   0.00734   0.00537  -0.00167
   D105       3.13418   0.00008   0.00020   0.00178   0.00144   3.13562
   D106      -0.01108   0.00036   0.00021   0.00860   0.00626  -0.00482
   D107       3.06293   0.00036   0.00030   0.01123   0.00828   3.07121
   D108       3.12047  -0.00003   0.00031  -0.00283  -0.00168   3.11878
   D109      -0.08870  -0.00003   0.00041  -0.00020   0.00033  -0.08837
   D110       0.00027  -0.00008  -0.00007  -0.00218  -0.00162  -0.00135
   D111       3.14006  -0.00019   0.00004  -0.00493  -0.00344   3.13662
   D112      -3.14095   0.00014  -0.00007   0.00336   0.00230  -3.13865
   D113      -0.00116   0.00003   0.00004   0.00061   0.00048  -0.00069
   D114       0.00648  -0.00017  -0.00009  -0.00383  -0.00277   0.00371
   D115      -3.05255  -0.00044  -0.00012  -0.00930  -0.00665  -3.05920
   D116      -3.13327  -0.00006  -0.00020  -0.00103  -0.00091  -3.13418
   D117       0.09089  -0.00032  -0.00023  -0.00649  -0.00480   0.08609
   D118      -1.01712  -0.00006   0.00050  -0.04600  -0.03155  -1.04867
   D119       0.98555  -0.00076  -0.00130  -0.02524  -0.01926   0.96630
   D120       3.01036  -0.00101   0.00159  -0.04193  -0.02789   2.98248
   D121       2.03365   0.00016   0.00057  -0.04087  -0.02783   2.00582
   D122      -2.24686  -0.00054  -0.00122  -0.02011  -0.01554  -2.26240
   D123      -0.22205  -0.00079   0.00167  -0.03680  -0.02417  -0.24622
   D124      -1.56565   0.00074   0.00046   0.06888   0.04841  -1.51724
   D125       2.63284   0.00077   0.00235   0.05053   0.03790   2.67074
   D126       0.62911   0.00060  -0.00004   0.05783   0.04053   0.66964
   D127       1.57472   0.00125  -0.00975   0.17449   0.11213   1.68684
   D128      -0.50997   0.00129  -0.00786   0.15614   0.10162  -0.40836
   D129      -2.51370   0.00112  -0.01025   0.16345   0.10425  -2.40946
         Item               Value     Threshold  Converged?
 Maximum Force            0.040276     0.000450     NO 
 RMS     Force            0.002617     0.000300     NO 
 Maximum Displacement     0.324693     0.001800     NO 
 RMS     Displacement     0.073237     0.001200     NO 
 Predicted change in Energy=-3.617516D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.990834   -3.369275    1.755447
      3          6           0       -1.746148   -2.787634    1.148225
      4          6           0       -1.548618   -1.952872    0.062729
      5          7           0       -0.473213   -2.953274    1.711512
      6          6           0        0.443675   -2.241036    0.994878
      7          7           0       -0.179211   -1.602322   -0.022920
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.158027    4.302781    1.153014
     10          6           0       -1.124335    3.467990    0.450779
     11          6           0       -1.198584    2.214523   -0.125339
     12          7           0        0.229150    3.829685    0.352561
     13          6           0        0.928882    2.826766   -0.255666
     14          7           0        0.086845    1.810914   -0.563131
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.734768   -0.062989    1.019096
     17          6           0        4.629047   -0.165143    0.002127
     18          6           0        3.262900    0.031567    0.111456
     19          7           0        4.840390   -0.504361   -1.339622
     20          6           0        3.641396   -0.511187   -2.004110
     21          7           0        2.647976   -0.190978   -1.150600
     22          1           0       -4.303689   -3.086917    3.477635
     23          1           0       -3.563892   -1.580354    2.905800
     24          1           0       -2.607682   -2.750169    3.844435
     25          1           0       -3.808722   -3.284664    1.032153
     26          1           0       -2.854016   -4.442032    1.946375
     27          1           0       -2.280253   -1.606687   -0.649821
     28          1           0       -0.262201   -3.535716    2.515043
     29          1           0        1.501070   -2.227871    1.200736
     30          1           0       -2.169802    3.175168    3.043732
     31          1           0       -2.828565    4.817297    3.165759
     32          1           0       -1.079156    4.579850    3.063700
     33          1           0       -3.151002    3.961379    0.840997
     34          1           0       -2.076041    5.351237    0.837052
     35          1           0       -2.070598    1.587670   -0.227298
     36          1           0        0.623609    4.708802    0.670400
     37          1           0        1.983463    2.860617   -0.474347
     38          1           0        4.712578    1.248740    2.456418
     39          1           0        4.546272   -0.492369    2.817020
     40          1           0        6.072353    0.342332    3.127058
     41          1           0        6.286253   -1.013648    1.049579
     42          1           0        6.456360    0.700674    0.694981
     43          1           0        2.703004    0.325768    0.985134
     44          1           0        5.740703   -0.710037   -1.759832
     45          1           0        3.528143   -0.737063   -3.051716
     46          8           0       -0.420086   -0.144592   -3.293585
     47          1           0       -0.157067   -0.672881   -4.074488
     48          1           0       -1.171522    0.431556   -3.515200
     49         42           0        0.537847   -0.102732   -1.326395
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555074   0.000000
     3  C    2.533465   1.502088   0.000000
     4  C    3.596064   2.636566   1.383527   0.000000
     5  N    3.229307   2.552137   1.401817   2.208118   0.000000
     6  C    4.375941   3.694218   2.262213   2.218372   1.364379
     7  N    4.579093   3.766953   2.287320   1.416156   2.218054
     8  C    6.996060   7.694718   7.172570   6.720748   7.398854
     9  C    7.315462   7.740603   7.102370   6.379129   7.469997
    10  C    7.028865   7.206536   6.325023   5.451270   6.576172
    11  C    6.218518   6.158597   5.190701   4.186296   5.532298
    12  N    7.901566   8.010081   6.951531   6.056601   6.953315
    13  C    7.725040   7.602610   6.375593   5.392988   6.264545
    14  N    6.721121   6.456181   5.237867   4.151208   5.308969
    15  C    9.117421   9.016792   7.725530   7.517794   6.592655
    16  C    9.698913   9.360014   7.962692   7.585117   6.882748
    17  C    8.934498   8.450041   6.988141   6.431423   6.060423
    18  C    7.755802   7.305999   5.840663   5.204909   5.042618
    19  N    9.577899   8.894675   7.401702   6.699567   6.598558
    20  C    8.929257   8.141831   6.644174   5.769448   6.058023
    21  N    7.764517   7.095270   5.597815   4.710397   5.056064
    22  H    1.095176   2.183860   3.472282   4.531894   4.220142
    23  H    1.096061   2.202713   2.801926   3.504733   3.586576
    24  H    1.097328   2.212231   2.830758   4.007318   3.024329
    25  H    2.182220   1.095104   2.124788   2.796698   3.420083
    26  H    2.185154   1.098172   2.145098   3.383505   2.817762
    27  H    4.022927   3.065446   2.216500   1.078360   3.264136
    28  H    3.293819   2.837275   2.151724   3.189688   1.014607
    29  H    5.249630   4.667731   3.295529   3.266693   2.164462
    30  H    5.948665   6.720380   6.271159   5.963979   6.497002
    31  H    7.486616   8.308746   7.942106   7.556602   8.248896
    32  H    7.586641   8.279772   7.641580   7.204351   7.677470
    33  H    6.981015   7.389205   6.900520   6.176706   7.465975
    34  H    8.409126   8.816327   8.151496   7.363950   8.502861
    35  H    5.529770   5.417510   4.597892   3.590545   5.189489
    36  H    8.716263   8.916101   7.876587   7.033188   7.809888
    37  H    8.471251   8.278114   6.960278   5.994474   6.679414
    38  H    9.007066   9.008884   7.727796   7.428502   6.715969
    39  H    8.222337   8.137045   6.902729   6.845939   5.698547
    40  H    9.918268   9.889323   8.651094   8.528615   7.463861
    41  H   10.014746   9.597478   8.226556   7.952435   7.063334
    42  H   10.663949  10.341110   8.924957   8.456993   7.899599
    43  H    7.090086   6.831290   5.432754   4.911143   4.622564
    44  H   10.507332   9.781027   8.296152   7.615811   7.462915
    45  H    9.432913   8.516714   7.047161   6.078771   6.603846
    46  O    7.458111   6.519206   5.336083   3.975966   5.739557
    47  H    8.089708   7.020607   5.854407   4.548775   6.227193
    48  H    7.604103   6.748031   5.695692   4.316164   6.266037
    49  Mo   6.421942   5.711361   4.306864   3.115449   4.286807
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.353461   0.000000
     8  C    7.120721   6.683440   0.000000
     9  C    7.043820   6.337884   1.554540   0.000000
    10  C    5.945391   5.179354   2.541602   1.502841   0.000000
    11  C    4.878926   3.951951   3.560935   2.629741   1.381522
    12  N    6.108375   5.460260   3.291410   2.561866   1.404418
    13  C    5.242319   4.571527   4.415764   3.700271   2.264052
    14  N    4.355803   3.465947   4.577088   3.767494   2.289295
    15  C    5.595089   6.229604   8.270310   8.506702   7.378326
    16  C    5.721900   6.199233   9.034036   9.020759   7.735508
    17  C    4.776215   5.018512   8.424203   8.206781   6.819263
    18  C    3.727357   3.812582   7.234310   6.979582   5.583187
    19  N    5.272289   5.304302   9.271320   8.848711   7.386681
    20  C    4.712932   4.439902   8.761095   8.171599   6.676265
    21  N    3.696587   3.355077   7.498068   6.971239   5.493886
    22  H    5.423750   5.609744   7.676187   8.038369   7.889040
    23  H    4.488732   4.475929   5.988055   6.297618   6.120812
    24  H    4.205944   4.708657   7.074372   7.562410   7.237591
    25  H    4.378747   4.137245   7.876448   7.765869   7.289873
    26  H    4.077314   4.369972   8.720861   8.808267   8.233896
    27  H    3.244568   2.192579   6.715418   6.179560   5.319757
    28  H    2.117866   3.191576   7.949168   8.178711   7.352303
    29  H    1.077327   2.170712   7.500558   7.486032   6.316488
    30  H    6.353214   6.015913   1.095809   2.201469   2.811076
    31  H    8.077149   7.641875   1.095149   2.183000   3.477951
    32  H    7.288589   6.968240   1.097513   2.211662   2.840005
    33  H    7.170449   6.366526   2.177234   1.095404   2.122047
    34  H    8.001031   7.258753   2.186261   1.098096   2.145128
    35  H    4.740704   3.714183   3.929655   3.047087   2.211517
    36  H    6.959736   6.399648   3.391033   2.852239   2.154798
    37  H    5.527788   4.979836   5.304155   4.677614   3.298964
    38  H    5.704224   6.181041   7.382304   7.630939   6.558750
    39  H    4.817607   5.623829   8.097528   8.408924   7.310220
    40  H    6.549961   7.265404   9.002055   9.344579   8.290025
    41  H    5.970359   6.580199   9.971135   9.979027   8.681040
    42  H    6.700446   7.060452   9.413709   9.348403   8.073699
    43  H    3.419524   3.611214   6.369596   6.282868   4.980724
    44  H    6.163675   6.233652  10.233320   9.798110   8.334954
    45  H    5.305733   4.864849   9.413791   8.684026   7.183000
    46  O    4.850988   3.588906   7.584445   6.524707   5.250426
    47  H    5.340270   4.156868   8.561449   7.489181   6.209707
    48  H    5.485655   4.161413   7.325759   6.144249   4.995112
    49  Mo   3.157456   2.112342   6.440504   5.729202   4.321025
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208066   0.000000
    13  C    2.217642   1.365800   0.000000
    14  N    1.416647   2.221301   1.354812   0.000000
    15  C    7.182270   6.474307   5.674599   6.144422   0.000000
    16  C    7.387026   6.775618   5.750847   6.157433   1.543279
    17  C    6.296058   5.953196   4.765417   4.985571   2.544806
    18  C    4.972546   4.866978   3.659995   3.702495   3.052658
    19  N    6.733203   6.550647   5.250835   5.344120   3.874930
    20  C    5.863845   6.003373   4.642922   4.483682   4.779971
    21  N    4.651195   4.927062   3.586498   3.303344   4.441925
    22  H    7.122386   8.840367   8.734357   7.719672  10.160982
    23  H    5.402183   7.083410   7.042910   6.071413   8.997398
    24  H    6.510978   7.970901   7.773051   6.891342   8.517058
    25  H    6.196262   8.208544   7.839192   6.609484   9.813763
    26  H    7.165346   8.970365   8.484971   7.351572   9.371704
    27  H    4.005838   6.070915   5.487204   4.158204   8.332456
    28  H    6.396381   7.692001   7.041072   6.179275   6.685017
    29  H    5.364837   6.247492   5.291301   4.628503   4.657391
    30  H    3.450959   3.664118   4.539741   4.468009   7.966269
    31  H    4.501399   4.270723   5.457725   5.607368   9.274174
    32  H    3.972279   3.102367   4.257195   4.709615   7.658325
    33  H    2.792355   3.417797   4.374410   4.132763   9.288843
    34  H    3.396337   2.804239   4.073886   4.378639   9.033589
    35  H    1.078772   3.263695   3.245465   2.194808   7.877230
    36  H    3.189830   1.014627   2.119634   3.194913   6.627328
    37  H    3.265680   2.168060   1.077547   2.169543   5.064292
    38  H    6.522273   5.584677   4.915478   5.552578   1.097276
    39  H    6.999151   6.587204   5.791682   6.051200   1.097387
    40  H    8.182280   7.348638   6.638564   7.183351   1.094309
    41  H    8.235552   7.786669   6.719664   7.000832   2.171616
    42  H    7.846199   6.977543   5.998085   6.586820   2.172328
    43  H    4.474699   4.335612   3.307882   3.383352   2.911049
    44  H    7.705733   7.446375   6.158337   6.305029   4.340994
    45  H    6.294242   6.582374   5.222541   4.952552   5.833318
    46  O    4.026073   5.432381   4.458434   3.396521   8.055260
    47  H    5.001764   6.326218   5.292468   4.307941   8.501220
    48  H    3.830256   5.335610   4.557772   3.492968   8.738978
    49  Mo   3.134869   4.286967   3.143458   2.109032   6.023478
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505749   0.000000
    18  C    2.634934   1.384559   0.000000
    19  N    2.560913   1.400009   2.209371   0.000000
    20  C    3.704438   2.262784   2.216633   1.370831   0.000000
    21  N    3.775215   2.292180   1.421423   2.222750   1.348294
    22  H   10.768434  10.020464   8.849259  10.653157   9.990411
    23  H    9.608700   8.806724   7.550611   9.476989   8.784447
    24  H    9.208688   8.591620   7.492457   9.348362   8.847005
    25  H   10.072614   9.054739   7.864661   9.389490   8.509719
    26  H    9.685198   8.835616   7.797222   9.246994   8.558519
    27  H    8.331197   7.088125   5.830091   7.238404   6.172532
    28  H    7.089522   6.449792   5.561392   7.077004   6.693922
    29  H    4.758561   3.933923   3.065230   4.535963   4.218891
    30  H    8.778783   8.162927   6.927822   9.049614   8.534632
    31  H   10.087419   9.510481   8.326940  10.364911   9.847877
    32  H    8.495052   8.029431   6.946659   8.959881   8.595636
    33  H    9.756237   8.846528   7.557367   9.410647   8.615982
    34  H    9.505562   8.722715   7.571636   9.320030   8.667716
    35  H    8.074769   6.928941   5.566184   7.305861   6.339490
    36  H    7.001109   6.343931   5.399520   6.999893   6.596085
    37  H    4.984991   4.047390   3.159692   4.498201   4.056844
    38  H    2.198044   2.833652   3.013623   4.183255   4.913358
    39  H    2.197594   2.835057   3.040004   4.167052   4.905349
    40  H    2.172960   3.479347   4.133214   4.710187   5.741684
    41  H    1.099463   2.136223   3.333648   2.838693   4.070965
    42  H    1.099512   2.137466   3.314573   2.864102   4.083837
    43  H    3.056776   2.217417   1.078587   3.265275   3.242939
    44  H    2.853269   2.153413   3.192366   1.014615   2.122806
    45  H    4.679217   3.296216   3.266007   2.169655   1.077647
    46  O    7.515857   6.029584   5.018937   5.623167   4.277005
    47  H    7.812188   6.307415   5.451106   5.699339   4.329080
    48  H    8.276548   6.809863   5.742536   6.461591   5.131894
    49  Mo   5.701832   4.301951   3.084050   4.321267   3.202834
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.839269   0.000000
    23  H    7.547982   1.773141   0.000000
    24  H    7.689068   1.767592   1.778719   0.000000
    25  H    7.484934   2.502895   2.544635   3.104370   0.000000
    26  H    7.611480   2.506521   3.100584   2.554547   1.756920
    27  H    5.151936   4.829210   3.780326   4.648989   2.825041
    28  H    5.752681   4.178712   3.857109   2.808139   3.852246
    29  H    3.315585   6.294240   5.383341   4.913632   5.416560
    30  H    7.220411   6.629891   4.957570   5.995205   6.961461
    31  H    8.585235   8.046729   6.445015   7.601048   8.435327
    32  H    7.376492   8.327562   6.644318   7.528289   8.569031
    33  H    7.405179   7.613083   5.928296   7.372972   7.278342
    34  H    7.548725   9.117980   7.385146   8.657932   8.810166
    35  H    5.126500   6.369065   4.699213   5.973635   5.324183
    36  H    5.605528   9.640129   7.879445   8.726511   9.147235
    37  H    3.195486   9.514179   7.868974   8.438685   8.578078
    38  H    4.398403  10.056535   8.758177   8.456008   9.756681
    39  H    4.408670   9.246076   8.183297   7.571810   8.988247
    40  H    5.505374  10.933659   9.828676   9.242359  10.732165
    41  H    4.330663  11.060777  10.039525   9.483080  10.347286
    42  H    4.324929  11.741707  10.511720  10.197266  11.016737
    43  H    2.198047   8.182465   6.826144   6.770552   7.445804
    44  H    3.194613  11.574560  10.445145  10.259896  10.276935
    45  H    2.164982  10.463835   9.300542   9.447636   8.774841
    46  O    3.742665   8.342007   7.097697   7.907334   6.328895
    47  H    4.080395   8.947436   7.820127   8.545758   6.799542
    48  H    4.535134   8.431481   7.141460   8.145560   6.437664
    49  Mo   2.119277   7.444767   6.076110   6.606115   5.880485
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.886981   0.000000
    28  H    2.803978   4.220196   0.000000
    29  H    4.942191   4.255448   2.558708   0.000000
    30  H    7.726194   6.043233   6.996743   6.787103   0.000000
    31  H    9.339310   7.491786   8.762561   8.499496   1.773541
    32  H    9.262446   7.314787   8.175014   7.514870   1.778494
    33  H    8.481001   5.829588   8.206950   7.751000   2.536321
    34  H    9.886555   7.117949   9.224078   8.388735   3.100566
    35  H    6.457236   3.228993   6.086034   5.417974   3.637256
    36  H    9.872171   7.075366   8.494672   7.012035   3.973397
    37  H    9.087892   6.177934   7.408950   5.378784   5.452103
    38  H    9.481475   8.167121   6.902383   4.896667   7.170998
    39  H    8.433393   7.737063   5.698646   3.859741   7.655578
    40  H   10.196284   9.371740   7.452543   5.586885   8.715791
    41  H    9.803192   8.753553   7.168728   4.939146   9.645086
    42  H   10.709646   9.135689   8.148539   5.778154   9.276337
    43  H    7.384874   5.589303   5.103345   2.830583   6.008423
    44  H   10.076356   8.146892   7.892647   5.389181  10.037188
    45  H    8.912893   6.345298   7.293008   4.941142   9.215564
    46  O    7.200638   3.547877   6.727913   5.313174   7.365045
    47  H    7.598080   4.136213   7.185318   5.744163   8.338324
    48  H    7.510755   3.687019   7.275296   6.037826   7.179384
    49  Mo   6.406659   3.265168   5.213646   3.439536   6.097049
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768398   0.000000
    33  H    2.498215   3.100881   0.000000
    34  H    2.504848   2.558667   1.757061   0.000000
    35  H    4.745297   4.557057   2.818337   3.911178   0.000000
    36  H    4.260997   2.940055   3.851679   2.780036   4.219725
    37  H    6.343073   4.985295   5.413366   4.939891   4.256387
    38  H    8.372968   6.708895   8.473717   8.095565   7.302649
    39  H    9.094086   7.578503   9.109806   9.051135   7.574787
    40  H    9.962588   8.312921  10.168277   9.835120   8.894392
    41  H   11.025337   9.465366  10.670342  10.511180   8.845011
    42  H   10.452807   8.800161  10.146671   9.718528   8.622434
    43  H    7.451658   6.059900   6.892592   6.936608   5.084256
    44  H   11.324541   9.887358  10.375397  10.226648   8.285200
    45  H   10.484066   9.321753   9.046521   9.143128   6.687871
    46  O    8.493776   7.947943   6.435189   7.071667   3.889348
    47  H    9.471015   8.910396   7.389317   8.005978   4.855158
    48  H    8.161845   7.778097   5.945960   6.630499   3.599338
    49  Mo   7.464507   6.619230   5.901034   6.423293   3.296886
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564262   0.000000
    38  H    5.646376   4.316897   0.000000
    39  H    6.859115   5.351972   1.785820   0.000000
    40  H    7.402030   6.002575   1.766443   1.766853   0.000000
    41  H    8.059514   5.987177   3.094196   2.534386   2.490051
    42  H    7.077195   5.102891   2.538466   3.094323   2.488146
    43  H    4.861474   3.012189   2.656114   2.724481   3.992572
    44  H    7.839292   5.340309   4.761366   4.735147   5.009907
    45  H    7.207490   4.687448   5.973762   5.961419   6.768703
    46  O    6.352787   4.770370   7.832506   7.881951   9.144043
    47  H    7.217059   5.479826   8.370114   8.345470   9.575939
    48  H    6.247926   5.010095   8.423220   8.581597   9.828595
    49  Mo   5.210126   3.405470   5.793490   5.778164   7.117730
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.758856   0.000000
    43  H    3.825946   3.783177   0.000000
    44  H    2.877950   2.920339   4.223191   0.000000
    45  H    4.950181   4.967825   4.255187   2.562248   0.000000
    46  O    8.036997   7.994289   5.318116   6.373967   3.999755
    47  H    8.239452   8.268731   5.897210   6.335828   3.825044
    48  H    8.862518   8.716802   5.939372   7.222424   4.864909
    49  Mo   6.286429   6.305571   3.196042   5.256082   3.510125
                   46         47         48         49
    46  O    0.000000
    47  H    0.978815   0.000000
    48  H    0.972478   1.600532   0.000000
    49  Mo   2.188429   2.891365   2.828121   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.652381   -2.757611    1.859546
      2          6           0       -3.962059   -3.449996    0.650284
      3          6           0       -2.596279   -2.883936    0.384780
      4          6           0       -2.124405   -2.023315   -0.590316
      5          7           0       -1.502594   -3.099532    1.234758
      6          6           0       -0.425526   -2.391120    0.787982
      7          7           0       -0.769262   -1.706704   -0.327938
      8          6           0       -3.136533    4.069313    2.059955
      9          6           0       -2.865690    4.211714    0.535828
     10          6           0       -1.707492    3.370791    0.077620
     11          6           0       -1.662058    2.137096   -0.542490
     12          7           0       -0.364514    3.699327    0.324328
     13          6           0        0.443830    2.696481   -0.129865
     14          7           0       -0.316344    1.712643   -0.668117
     15          6           0        3.906959   -0.040937    3.435855
     16          6           0        4.739007   -0.355224    2.174653
     17          6           0        3.913220   -0.398372    0.916284
     18          6           0        2.565578   -0.168926    0.696688
     19          7           0        4.439318   -0.703696   -0.344677
     20          6           0        3.438834   -0.659427   -1.280759
     21          7           0        2.273248   -0.338172   -0.684016
     22          1           0       -5.650067   -3.183514    2.010013
     23          1           0       -4.765353   -1.680948    1.688132
     24          1           0       -4.088932   -2.902544    2.789948
     25          1           0       -4.576985   -3.322710   -0.246888
     26          1           0       -3.895834   -4.531115    0.831332
     27          1           0       -2.653488   -1.637250   -1.446987
     28          1           0       -1.504873   -3.710579    2.044723
     29          1           0        0.549712   -2.411910    1.245270
     30          1           0       -3.359391    3.030030    2.326455
     31          1           0       -3.997534    4.684718    2.341565
     32          1           0       -2.280815    4.404232    2.660047
     33          1           0       -3.758630    3.905923   -0.020105
     34          1           0       -2.689699    5.266425    0.285976
     35          1           0       -2.494258    1.536741   -0.875305
     36          1           0       -0.043365    4.558054    0.758974
     37          1           0        1.520333    2.708842   -0.084057
     38          1           0        3.421381    0.940480    3.364785
     39          1           0        3.139933   -0.805424    3.613298
     40          1           0        4.559368   -0.020740    4.314187
     41          1           0        5.248701   -1.320602    2.305323
     42          1           0        5.531875    0.398260    2.062623
     43          1           0        1.814928    0.114302    1.417561
     44          1           0        5.410999   -0.920710   -0.540084
     45          1           0        3.580518   -0.851520   -2.331639
     46          8           0       -0.177645   -0.148156   -3.506170
     47          1           0        0.258186   -0.660160   -4.217494
     48          1           0       -0.841488    0.453868   -3.883787
     49         42           0        0.271832   -0.189123   -1.364789
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1885784      0.1504245      0.1193469
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2055.9297796716 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12999 LenP2D=   51110.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.54D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.000492    0.001119   -0.002428 Ang=   0.31 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92039461     A.U. after   17 cycles
            NFock= 17  Conv=0.95D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12999 LenP2D=   51110.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000192595    0.000243056    0.000523502
      3        6          -0.001062933    0.000867497   -0.000867964
      4        6           0.000487638   -0.000407915    0.001980675
      5        7           0.001171334   -0.000669449    0.000668972
      6        6           0.001496955   -0.001011514   -0.001751378
      7        7          -0.002723269    0.002196522   -0.001313157
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000178876   -0.000169901    0.000190737
     10        6           0.000174061   -0.000016161    0.000931002
     11        6           0.000268270    0.000236252   -0.000052983
     12        7           0.000139740    0.000427217   -0.000630206
     13        6           0.000064830    0.000256317   -0.001546680
     14        7          -0.003325780   -0.001604134    0.001411608
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000240311   -0.000193253   -0.000323952
     17        6          -0.000798736    0.000452030    0.001869900
     18        6           0.001776680    0.000063584   -0.001320513
     19        7          -0.000377729   -0.000170117   -0.001581345
     20        6           0.000186436   -0.000605103   -0.001148643
     21        7          -0.002036110    0.001176165    0.002861669
     22        1           0.000028421    0.000062287   -0.000035413
     23        1           0.000058011    0.000095743   -0.000012325
     24        1           0.000110204    0.000119707   -0.000006683
     25        1           0.000135625    0.000190568   -0.000101912
     26        1           0.000082545   -0.000146668    0.000032505
     27        1          -0.000130265    0.000373684   -0.000177178
     28        1          -0.000146842    0.000109411   -0.000104348
     29        1           0.000282417    0.000621840   -0.000002816
     30        1           0.000032148   -0.000244124    0.000053246
     31        1          -0.000053533   -0.000072147    0.000007674
     32        1          -0.000057150   -0.000184838   -0.000060833
     33        1           0.000026720    0.000035818   -0.000253287
     34        1           0.000134559    0.000155244    0.000101908
     35        1           0.000412626   -0.000612654    0.000066847
     36        1          -0.000117207   -0.000113391    0.000018753
     37        1           0.000249615   -0.000293344    0.000346188
     38        1          -0.000103511   -0.000152501   -0.000005393
     39        1          -0.000073917    0.000212409   -0.000088306
     40        1           0.000107666    0.000013717    0.000044553
     41        1           0.000067434   -0.000105399   -0.000014315
     42        1           0.000013565    0.000108039   -0.000070467
     43        1          -0.000473091   -0.000123517   -0.000353106
     44        1          -0.000005917    0.000083384    0.000131479
     45        1          -0.000011065   -0.000118282   -0.000065883
     46        8           0.005539578   -0.002271798   -0.004063569
     47        1           0.000073424   -0.001632812    0.002421696
     48        1          -0.003285941    0.004796314   -0.000515601
     49       42           0.001737353   -0.001982399    0.003353593
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005539578 RMS     0.001145487

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005498139 RMS     0.000738330
 Search for a local minimum.
 Step number   4 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4
 DE= -3.46D-03 DEPred=-3.62D-03 R= 9.57D-01
 TightC=F SS=  1.41D+00  RLast= 3.60D-01 DXNew= 1.4270D+00 1.0788D+00
 Trust test= 9.57D-01 RLast= 3.60D-01 DXMaxT set to 1.08D+00
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00210   0.00230   0.00230   0.00230   0.00244
     Eigenvalues ---    0.00264   0.00434   0.00571   0.00743   0.00815
     Eigenvalues ---    0.00854   0.01243   0.01391   0.01402   0.01430
     Eigenvalues ---    0.01441   0.01491   0.01835   0.01857   0.01861
     Eigenvalues ---    0.01899   0.01905   0.01927   0.02008   0.02116
     Eigenvalues ---    0.02127   0.02153   0.02274   0.02280   0.02285
     Eigenvalues ---    0.03618   0.03848   0.04077   0.04203   0.04555
     Eigenvalues ---    0.05292   0.05308   0.05319   0.05327   0.05357
     Eigenvalues ---    0.05393   0.05561   0.05565   0.05578   0.06764
     Eigenvalues ---    0.07925   0.09312   0.09390   0.09483   0.11844
     Eigenvalues ---    0.12801   0.12828   0.12944   0.14292   0.14477
     Eigenvalues ---    0.14601   0.15312   0.15907   0.15986   0.15992
     Eigenvalues ---    0.15993   0.15994   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16056   0.17595   0.20452   0.20940   0.22163
     Eigenvalues ---    0.22721   0.22728   0.22778   0.22840   0.23121
     Eigenvalues ---    0.23560   0.23741   0.23879   0.24731   0.24840
     Eigenvalues ---    0.24929   0.27361   0.27425   0.28011   0.31813
     Eigenvalues ---    0.31989   0.32124   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34096   0.34110   0.34205   0.34237
     Eigenvalues ---    0.34255   0.34392   0.35704   0.35996   0.36195
     Eigenvalues ---    0.36315   0.36337   0.36359   0.39314   0.39695
     Eigenvalues ---    0.40169   0.42784   0.42837   0.43058   0.45251
     Eigenvalues ---    0.45407   0.45424   0.45570   0.45582   0.45611
     Eigenvalues ---    0.49442   0.49588   0.49772   0.53053   0.54190
     Eigenvalues ---    0.54371   0.54889   0.601341000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.00331673D-03 EMin= 2.10030815D-03
 Quartic linear search produced a step of  0.91747.
 Iteration  1 RMS(Cart)=  0.15996441 RMS(Int)=  0.01282996
 Iteration  2 RMS(Cart)=  0.03458769 RMS(Int)=  0.00100607
 Iteration  3 RMS(Cart)=  0.00101654 RMS(Int)=  0.00085291
 New curvilinear step failed, DQL= 1.09D-05 SP=-1.13D-01.
 ITry= 1 IFail=1 DXMaxC= 8.94D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15620420 RMS(Int)=  0.01038907
 Iteration  2 RMS(Cart)=  0.02581142 RMS(Int)=  0.00081577
 Iteration  3 RMS(Cart)=  0.00063730 RMS(Int)=  0.00076369
 New curvilinear step failed, DQL= 4.70D-06 SP=-1.27D-01.
 ITry= 2 IFail=1 DXMaxC= 8.35D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15183617 RMS(Int)=  0.00842100
 Iteration  2 RMS(Cart)=  0.01848108 RMS(Int)=  0.00069279
 Iteration  3 RMS(Cart)=  0.00036776 RMS(Int)=  0.00068024
 New curvilinear step failed, DQL= 2.00D-06 SP=-1.26D-01.
 ITry= 3 IFail=1 DXMaxC= 7.76D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14551836 RMS(Int)=  0.00716730
 Iteration  2 RMS(Cart)=  0.01361573 RMS(Int)=  0.00060567
 Iteration  3 RMS(Cart)=  0.00021030 RMS(Int)=  0.00060258
 New curvilinear step failed, DQL= 8.95D-07 SP=-1.15D-01.
 ITry= 4 IFail=1 DXMaxC= 7.17D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13704765 RMS(Int)=  0.00619394
 Iteration  2 RMS(Cart)=  0.01078603 RMS(Int)=  0.00053189
 Iteration  3 RMS(Cart)=  0.00011178 RMS(Int)=  0.00053079
 New curvilinear step failed, DQL= 2.53D-05 SP=-1.92D-03.
 ITry= 5 IFail=1 DXMaxC= 6.58D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12614964 RMS(Int)=  0.00520799
 Iteration  2 RMS(Cart)=  0.00893739 RMS(Int)=  0.00046546
 Iteration  3 RMS(Cart)=  0.00006873 RMS(Int)=  0.00046496
 New curvilinear step failed, DQL= 3.81D-05 SP=-6.73D-04.
 ITry= 6 IFail=1 DXMaxC= 5.99D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11444904 RMS(Int)=  0.00427472
 Iteration  2 RMS(Cart)=  0.00730881 RMS(Int)=  0.00040549
 Iteration  3 RMS(Cart)=  0.00004315 RMS(Int)=  0.00040527
 New curvilinear step failed, DQL= 3.77D-05 SP=-3.81D-04.
 ITry= 7 IFail=1 DXMaxC= 5.40D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10259472 RMS(Int)=  0.00343244
 Iteration  2 RMS(Cart)=  0.00584167 RMS(Int)=  0.00035211
 Iteration  3 RMS(Cart)=  0.00002588 RMS(Int)=  0.00035201
 New curvilinear step failed, DQL= 3.53D-05 SP=-2.10D-04.
 ITry= 8 IFail=1 DXMaxC= 4.81D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09075944 RMS(Int)=  0.00268890
 Iteration  2 RMS(Cart)=  0.00454319 RMS(Int)=  0.00030571
 Iteration  3 RMS(Cart)=  0.00001436 RMS(Int)=  0.00030567
 New curvilinear step failed, DQL= 3.27D-05 SP=-1.31D-04.
 ITry= 9 IFail=1 DXMaxC= 4.23D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07897599 RMS(Int)=  0.00204547
 Iteration  2 RMS(Cart)=  0.00341484 RMS(Int)=  0.00026698
 Iteration  3 RMS(Cart)=  0.00000727 RMS(Int)=  0.00026696
 New curvilinear step failed, DQL= 2.98D-05 SP=-6.94D-05.
 ITry=10 IFail=1 DXMaxC= 3.65D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03721168 RMS(Int)=  0.04395365 XScale=  5.01357955
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03721632 RMS(Int)=  0.03315075 XScale=  2.51208773
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03726716 RMS(Int)=  0.02258972 XScale=  1.67648725
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03749301 RMS(Int)=  0.01250299 XScale=  1.25622500
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03856098 RMS(Int)=  0.00439748 XScale=  0.99798006
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00771220 RMS(Int)=  0.01035355 XScale=  1.19471907
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00776879 RMS(Int)=  0.00817858 XScale=  1.13857355
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00785388 RMS(Int)=  0.00595120 XScale=  1.08700287
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00800343 RMS(Int)=  0.00361785 XScale=  1.03932613
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00840239 RMS(Int)=  0.00127427 XScale=  0.99504078
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00168048 RMS(Int)=  0.00304732 XScale=  1.03030472
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00169664 RMS(Int)=  0.00246003 XScale=  1.02150285
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00171954 RMS(Int)=  0.00185703 XScale=  1.01298129
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00175767 RMS(Int)=  0.00125817 XScale=  1.00489429
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00185447 RMS(Int)=  0.00083519 XScale=  0.99783089
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00037089 RMS(Int)=  0.00113279 XScale=  1.00349262
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00037469 RMS(Int)=  0.00101713 XScale=  1.00216844
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00038006 RMS(Int)=  0.00091754 XScale=  1.00095687
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00038896 RMS(Int)=  0.00084398 XScale=  0.99993321
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00041132 RMS(Int)=  0.00081194 XScale=  0.99934223
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00008720 RMS(Int)=  0.00081069 XScale=  0.99988405
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000387 RMS(Int)=  0.00081066 XScale=  0.99989889
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000390 RMS(Int)=  0.00081063 XScale=  0.99991216
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00000394 RMS(Int)=  0.00081062 XScale=  0.99992320
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00000402 RMS(Int)=  0.00081061 XScale=  0.99993066
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00000422 RMS(Int)=  0.00081061 XScale=  0.99993026
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000100 RMS(Int)=  0.00081062 XScale=  0.99992119
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00081062 XScale=  0.99992105
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00007122 RMS(Int)=  0.00009983 XScale=  5.05449006
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00007117 RMS(Int)=  0.00007602 XScale=  2.52848216
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00007113 RMS(Int)=  0.00005277 XScale=  1.68647860
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00007109 RMS(Int)=  0.00003133 XScale=  1.26544413
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00007118 RMS(Int)=  0.00001923 XScale=  1.01268043
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000429 RMS(Int)=  0.00001920 XScale=  1.01266579
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00054   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00059   0.00000   0.00000  -0.00003  -5.00427
    Z1        5.81251   0.00019   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00021   0.00000   0.00000  -0.00001  -3.86642
    Y8        7.95290  -0.00045   0.00000   0.00000   0.00004   7.95294
    Z8        5.10348   0.00027   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00036   0.00000   0.00000   0.00001   9.87686
   Y15        0.52825  -0.00014   0.00000   0.00000  -0.00001   0.52824
   Z15        4.60240   0.00009   0.00000   0.00000   0.00000   4.60240
    R1        2.93866  -0.00026  -0.00032  -0.00083  -0.00060   2.93806
    R2        2.06958  -0.00006  -0.00008  -0.00017  -0.00025   2.06933
    R3        2.07126   0.00009   0.00008   0.00026   0.00034   2.07160
    R4        2.07365   0.00006   0.00019   0.00001   0.00020   2.07385
    R5        2.83854   0.00004   0.00094   0.00048   0.00086   2.83939
    R6        2.06945  -0.00002  -0.00035   0.00022  -0.00013   2.06931
    R7        2.07524   0.00016   0.00052   0.00018   0.00070   2.07594
    R8        2.61449  -0.00042  -0.00041  -0.00142  -0.00274   2.61175
    R9        2.64905   0.00125   0.00231   0.00308   0.00567   2.65472
   R10        2.67615  -0.00047  -0.00133  -0.00010  -0.00211   2.67404
   R11        2.03781   0.00033   0.00096   0.00023   0.00119   2.03900
   R12        2.57830   0.00019   0.00013   0.00050   0.00087   2.57917
   R13        1.91733  -0.00018  -0.00033  -0.00007  -0.00040   1.91693
   R14        2.55767  -0.00022  -0.00009   0.00057   0.00036   2.55803
   R15        2.03585   0.00028   0.00072   0.00065   0.00137   2.03722
   R16        3.99175  -0.00211  -0.00861  -0.01072  -0.02031   3.97144
   R17        2.93766  -0.00025  -0.00070  -0.00073  -0.00126   2.93639
   R18        2.07078   0.00024   0.00042   0.00035   0.00077   2.07154
   R19        2.06953   0.00000   0.00035  -0.00023   0.00012   2.06965
   R20        2.07400  -0.00013  -0.00039  -0.00019  -0.00058   2.07342
   R21        2.83996  -0.00045   0.00015  -0.00013  -0.00098   2.83898
   R22        2.07001   0.00004  -0.00004   0.00019   0.00016   2.07017
   R23        2.07510   0.00013   0.00028   0.00025   0.00052   2.07562
   R24        2.61070   0.00056   0.00086   0.00066  -0.00012   2.61058
   R25        2.65397  -0.00006   0.00095  -0.00008   0.00127   2.65524
   R26        2.67708  -0.00088  -0.00169  -0.00041  -0.00322   2.67386
   R27        2.03858   0.00002   0.00019  -0.00023  -0.00004   2.03854
   R28        2.58099  -0.00035  -0.00102   0.00022  -0.00036   2.58063
   R29        1.91737  -0.00014  -0.00023  -0.00003  -0.00025   1.91711
   R30        2.56022  -0.00014   0.00008   0.00096   0.00093   2.56115
   R31        2.03627   0.00016   0.00047   0.00035   0.00082   2.03709
   R32        3.98549  -0.00111  -0.00559  -0.00079  -0.00786   3.97763
   R33        2.91637   0.00006  -0.00116  -0.00042  -0.00144   2.91493
   R34        2.07355  -0.00009  -0.00039  -0.00004  -0.00043   2.07312
   R35        2.07376  -0.00013  -0.00026  -0.00032  -0.00058   2.07318
   R36        2.06794   0.00011   0.00044   0.00004   0.00048   2.06843
   R37        2.84545  -0.00046  -0.00023   0.00011  -0.00025   2.84520
   R38        2.07768   0.00012   0.00039   0.00023   0.00063   2.07831
   R39        2.07778   0.00010   0.00030   0.00022   0.00052   2.07830
   R40        2.61644  -0.00088   0.00004   0.00026  -0.00012   2.61632
   R41        2.64563   0.00129   0.00111   0.00227   0.00351   2.64914
   R42        2.68610  -0.00123  -0.00081   0.00037  -0.00070   2.68540
   R43        2.03823  -0.00007  -0.00012  -0.00007  -0.00019   2.03804
   R44        2.59050  -0.00047  -0.00177  -0.00187  -0.00340   2.58709
   R45        1.91734  -0.00008  -0.00011   0.00000  -0.00011   1.91723
   R46        2.54791   0.00082   0.00032   0.00269   0.00304   2.55095
   R47        2.03646   0.00009   0.00025   0.00012   0.00036   2.03682
   R48        4.00485  -0.00189  -0.00592  -0.00589  -0.01204   3.99281
   R49        1.84969  -0.00103  -0.00167  -0.00118  -0.00285   1.84684
   R50        1.83772   0.00550   0.05374  -0.04059   0.01315   1.85087
   R51        4.13553   0.00090   0.01619   0.02594   0.04213   4.17767
    A1        1.91568   0.00006   0.00103  -0.00041   0.00062   1.91630
    A2        1.94068  -0.00005  -0.00078   0.00014  -0.00064   1.94004
    A3        1.95259  -0.00001  -0.00016   0.00015  -0.00001   1.95258
    A4        1.88557   0.00001  -0.00011   0.00023   0.00013   1.88569
    A5        1.87539   0.00005   0.00040   0.00080   0.00121   1.87660
    A6        1.89153  -0.00005  -0.00035  -0.00090  -0.00125   1.89028
    A7        1.95335   0.00086   0.00462   0.00576   0.00870   1.96205
    A8        1.91352  -0.00023  -0.00149  -0.00188  -0.00329   1.91023
    A9        1.91442  -0.00018  -0.00068   0.00062   0.00080   1.91521
   A10        1.89859  -0.00041  -0.00220  -0.00286  -0.00453   1.89406
   A11        1.92336  -0.00027  -0.00056  -0.00173  -0.00180   1.92156
   A12        1.85809   0.00018   0.00006  -0.00027  -0.00044   1.85765
   A13        2.30381  -0.00010   0.00018  -0.00055  -0.00152   2.30228
   A14        2.14630   0.00012   0.00005   0.00167   0.00249   2.14880
   A15        1.83062  -0.00001   0.00028  -0.00033   0.00012   1.83075
   A16        1.91226   0.00002  -0.00065   0.00053  -0.00016   1.91210
   A17        2.23351   0.00018   0.00199   0.00053   0.00254   2.23606
   A18        2.13725  -0.00020  -0.00139  -0.00113  -0.00249   2.13476
   A19        1.91505  -0.00039  -0.00056  -0.00017  -0.00088   1.91417
   A20        2.18330   0.00009   0.00005  -0.00056  -0.00044   2.18286
   A21        2.18448   0.00030   0.00041   0.00069   0.00119   2.18567
   A22        1.90928  -0.00012  -0.00081  -0.00074  -0.00207   1.90721
   A23        2.17196   0.00048   0.00202   0.00369   0.00602   2.17798
   A24        2.20140  -0.00036  -0.00125  -0.00282  -0.00382   2.19758
   A25        1.85743   0.00049   0.00173   0.00077   0.00303   1.86047
   A26        2.14279   0.00285   0.00698   0.01650   0.02126   2.16405
   A27        2.26899  -0.00333  -0.00769  -0.01471  -0.02109   2.24789
   A28        1.93987  -0.00006  -0.00093   0.00018  -0.00076   1.93911
   A29        1.91518   0.00005   0.00025   0.00001   0.00027   1.91544
   A30        1.95226   0.00000   0.00041  -0.00019   0.00021   1.95248
   A31        1.88654   0.00000  -0.00011  -0.00007  -0.00017   1.88637
   A32        1.89127  -0.00004  -0.00005  -0.00090  -0.00095   1.89032
   A33        1.87644   0.00006   0.00045   0.00100   0.00145   1.87789
   A34        1.96270  -0.00039   0.00308   0.00184   0.00259   1.96529
   A35        1.90709   0.00026   0.00036   0.00050   0.00096   1.90805
   A36        1.91664   0.00005  -0.00117  -0.00051  -0.00049   1.91615
   A37        1.89366   0.00001  -0.00172  -0.00049  -0.00150   1.89217
   A38        1.92257   0.00015  -0.00046  -0.00130  -0.00105   1.92152
   A39        1.85803  -0.00004  -0.00026  -0.00014  -0.00070   1.85733
   A40        2.29412   0.00032   0.00014   0.00058  -0.00131   2.29282
   A41        2.15616  -0.00044   0.00003   0.00055   0.00208   2.15824
   A42        1.82999   0.00012   0.00086  -0.00057   0.00051   1.83050
   A43        1.91623  -0.00038  -0.00153   0.00038  -0.00100   1.91523
   A44        2.22695   0.00083   0.00306   0.00252   0.00544   2.23240
   A45        2.13970  -0.00046  -0.00168  -0.00296  -0.00477   2.13493
   A46        1.91322  -0.00018  -0.00073   0.00077  -0.00026   1.91296
   A47        2.18451   0.00001   0.00048  -0.00102  -0.00040   2.18412
   A48        2.18531   0.00017   0.00026   0.00029   0.00070   2.18601
   A49        1.91053   0.00000  -0.00022  -0.00066  -0.00165   1.90888
   A50        2.17574   0.00011   0.00102   0.00118   0.00261   2.17835
   A51        2.19662  -0.00011  -0.00087  -0.00041  -0.00090   2.19572
   A52        1.85479   0.00043   0.00161   0.00011   0.00236   1.85715
   A53        2.17049   0.00168   0.00484   0.00780   0.00889   2.17938
   A54        2.25180  -0.00211  -0.00517  -0.00605  -0.00865   2.24315
   A55        1.94744   0.00001   0.00021  -0.00033  -0.00012   1.94732
   A56        1.94670   0.00004   0.00009   0.00032   0.00040   1.94710
   A57        1.91587  -0.00001  -0.00024   0.00052   0.00029   1.91615
   A58        1.90101  -0.00013  -0.00083  -0.00166  -0.00249   1.89852
   A59        1.87476   0.00004   0.00039   0.00038   0.00076   1.87553
   A60        1.87526   0.00005   0.00039   0.00081   0.00121   1.87647
   A61        1.97482  -0.00097   0.00069   0.00155   0.00180   1.97662
   A62        1.90882   0.00037   0.00069   0.00090   0.00183   1.91065
   A63        1.90974   0.00020  -0.00055  -0.00077  -0.00132   1.90842
   A64        1.90541   0.00030  -0.00032   0.00021   0.00001   1.90542
   A65        1.90706   0.00026  -0.00051  -0.00207  -0.00244   1.90461
   A66        1.85410  -0.00011  -0.00004   0.00009   0.00000   1.85410
   A67        2.29374  -0.00018   0.00369   0.00548   0.00853   2.30227
   A68        2.15660   0.00033  -0.00364  -0.00493  -0.00793   2.14867
   A69        1.83284  -0.00016  -0.00005  -0.00057  -0.00063   1.83221
   A70        1.91188   0.00040  -0.00031   0.00009  -0.00005   1.91183
   A71        2.23307   0.00040   0.00240   0.00332   0.00561   2.23868
   A72        2.13807  -0.00080  -0.00220  -0.00337  -0.00567   2.13240
   A73        1.91106  -0.00015  -0.00012   0.00093   0.00073   1.91179
   A74        2.18951  -0.00005  -0.00016  -0.00141  -0.00154   2.18798
   A75        2.18261   0.00019   0.00027   0.00047   0.00077   2.18337
   A76        1.91389  -0.00041   0.00019  -0.00059  -0.00056   1.91333
   A77        2.17024   0.00019   0.00008   0.00022   0.00038   2.17062
   A78        2.19905   0.00022  -0.00028   0.00035   0.00015   2.19920
   A79        1.85510   0.00032   0.00033   0.00012   0.00051   1.85561
   A80        2.09194   0.00199   0.01055   0.02083   0.03036   2.12230
   A81        2.33366  -0.00229  -0.01070  -0.01995  -0.02981   2.30385
   A82        1.92366   0.00201   0.01430   0.00377   0.01733   1.94099
   A83        2.22667  -0.00161  -0.01491  -0.00543  -0.02107   2.20560
   A84        2.13146  -0.00041  -0.00066   0.00646   0.00507   2.13653
   A85        1.92649  -0.00153   0.00419  -0.00049  -0.00148   1.92501
   A86        1.83097   0.00067   0.00633   0.01216   0.02029   1.85126
   A87        1.97417   0.00222   0.00974   0.02283   0.03352   2.00769
   A88        1.79331   0.00097   0.01111   0.00973   0.02055   1.81386
   A89        1.82251   0.00063  -0.00104  -0.00329  -0.00244   1.82007
   A90        2.10552  -0.00320  -0.02835  -0.04100  -0.07004   2.03548
    D1        3.12373  -0.00010  -0.00086   0.00019  -0.00084   3.12289
    D2        1.01537   0.00001  -0.00010   0.00131   0.00143   1.01681
    D3       -1.01906   0.00003   0.00109   0.00236   0.00341  -1.01565
    D4        1.03841  -0.00011  -0.00090   0.00008  -0.00100   1.03741
    D5       -1.06995   0.00000  -0.00014   0.00119   0.00128  -1.06867
    D6       -3.10437   0.00001   0.00105   0.00224   0.00325  -3.10112
    D7       -1.07928  -0.00001   0.00022   0.00103   0.00107  -1.07821
    D8        3.09555   0.00010   0.00098   0.00214   0.00335   3.09889
    D9        1.06112   0.00012   0.00217   0.00319   0.00532   1.06644
   D10       -1.82403   0.00006  -0.00302   0.00131  -0.00076  -1.82479
   D11        1.23037   0.00015   0.00559   0.01545   0.02150   1.25188
   D12        0.29297   0.00005  -0.00341   0.00072  -0.00240   0.29057
   D13       -2.93582   0.00015   0.00520   0.01486   0.01987  -2.91595
   D14        2.32385  -0.00012  -0.00494  -0.00224  -0.00654   2.31732
   D15       -0.90493  -0.00003   0.00367   0.01191   0.01573  -0.88920
   D16        3.05318   0.00012   0.00848   0.01649   0.02344   3.07662
   D17       -0.10776   0.00024   0.00574   0.01200   0.01758  -0.09018
   D18       -0.01275   0.00003   0.00101   0.00413   0.00404  -0.00871
   D19        3.10950   0.00015  -0.00172  -0.00035  -0.00182   3.10768
   D20       -3.06952  -0.00008  -0.00805  -0.01383  -0.02079  -3.09031
   D21        0.09964  -0.00009  -0.00401  -0.01256  -0.01615   0.08349
   D22        0.00506  -0.00001  -0.00144  -0.00300  -0.00376   0.00130
   D23       -3.10896  -0.00003   0.00261  -0.00172   0.00088  -3.10808
   D24        0.01591  -0.00003  -0.00023  -0.00380  -0.00288   0.01303
   D25       -2.96304   0.00031  -0.00510  -0.01674  -0.02028  -2.98332
   D26       -3.10761  -0.00015   0.00229   0.00037   0.00251  -3.10510
   D27        0.19663   0.00020  -0.00258  -0.01257  -0.01489   0.18174
   D28        0.00485  -0.00001   0.00135   0.00070   0.00207   0.00692
   D29       -3.10283  -0.00006   0.00222  -0.00354  -0.00227  -3.10510
   D30        3.11885   0.00000  -0.00270  -0.00060  -0.00262   3.11623
   D31        0.01117  -0.00005  -0.00184  -0.00484  -0.00695   0.00422
   D32       -0.01250   0.00003  -0.00069   0.00187   0.00047  -0.01203
   D33        2.95040   0.00048   0.00674   0.02025   0.02459   2.97498
   D34        3.09446   0.00010  -0.00150   0.00636   0.00511   3.09957
   D35       -0.22583   0.00055   0.00593   0.02474   0.02922  -0.19660
   D36        1.32398  -0.00081  -0.08668  -0.14830  -0.23558   1.08840
   D37       -3.03882  -0.00001  -0.06922  -0.13136  -0.20232   3.04205
   D38       -0.71070  -0.00199  -0.09414  -0.15820  -0.25307  -0.96377
   D39       -1.61342  -0.00098  -0.09434  -0.16722  -0.26085  -1.87428
   D40        0.30696  -0.00018  -0.07688  -0.15029  -0.22759   0.07937
   D41        2.63508  -0.00216  -0.10180  -0.17713  -0.27834   2.35674
   D42       -1.03831   0.00004   0.00011   0.00000   0.00034  -1.03797
   D43        1.06553  -0.00003   0.00017   0.00092   0.00080   1.06633
   D44        3.09745   0.00009  -0.00060   0.00076   0.00023   3.09768
   D45       -3.12400   0.00005   0.00066  -0.00004   0.00085  -3.12315
   D46       -1.02016  -0.00002   0.00073   0.00089   0.00132  -1.01885
   D47        1.01176   0.00010  -0.00004   0.00072   0.00075   1.01251
   D48        1.07824  -0.00006  -0.00033  -0.00117  -0.00127   1.07698
   D49       -3.10110  -0.00013  -0.00026  -0.00024  -0.00080  -3.10191
   D50       -1.06918  -0.00001  -0.00103  -0.00041  -0.00137  -1.07056
   D51        1.73201  -0.00005   0.00017  -0.00862  -0.00969   1.72232
   D52       -1.31457  -0.00009  -0.01535  -0.01766  -0.03367  -1.34824
   D53       -0.37954  -0.00012  -0.00107  -0.01009  -0.01153  -0.39107
   D54        2.85706  -0.00016  -0.01659  -0.01913  -0.03551   2.82155
   D55       -2.40707  -0.00015   0.00049  -0.00893  -0.00926  -2.41633
   D56        0.82952  -0.00019  -0.01502  -0.01797  -0.03324   0.79629
   D57       -3.05458   0.00025  -0.00652  -0.01067  -0.01566  -3.07024
   D58        0.06064  -0.00019  -0.01413  -0.01334  -0.02740   0.03324
   D59        0.00512   0.00026   0.00682  -0.00283   0.00507   0.01019
   D60        3.12034  -0.00018  -0.00079  -0.00551  -0.00666   3.11368
   D61        3.06557  -0.00020   0.00582   0.00830   0.01295   3.07852
   D62       -0.09322   0.00004   0.00601   0.01040   0.01587  -0.07735
   D63       -0.00239  -0.00025  -0.00617   0.00125  -0.00555  -0.00794
   D64        3.12201  -0.00001  -0.00599   0.00335  -0.00263   3.11938
   D65       -0.00602  -0.00018  -0.00506   0.00341  -0.00283  -0.00885
   D66        3.02615  -0.00032   0.00526   0.01950   0.02309   3.04924
   D67       -3.12282   0.00021   0.00203   0.00583   0.00795  -3.11487
   D68       -0.09065   0.00007   0.01235   0.02192   0.03387  -0.05678
   D69       -0.00134   0.00014   0.00324   0.00086   0.00400   0.00266
   D70        3.11546   0.00029   0.00070   0.00524   0.00681   3.12227
   D71       -3.12573  -0.00009   0.00305  -0.00122   0.00109  -3.12463
   D72       -0.00893   0.00006   0.00051   0.00316   0.00390  -0.00503
   D73        0.00442   0.00002   0.00106  -0.00256  -0.00074   0.00368
   D74       -3.02088  -0.00016  -0.01088  -0.02087  -0.02946  -3.05034
   D75       -3.11201  -0.00013   0.00361  -0.00703  -0.00365  -3.11566
   D76        0.14588  -0.00032  -0.00834  -0.02534  -0.03236   0.11351
   D77       -0.88009   0.00015   0.04779   0.05740   0.10622  -0.77388
   D78       -2.82497  -0.00050   0.03372   0.03904   0.07340  -2.75157
   D79        1.24682   0.00236   0.06096   0.08241   0.14408   1.39090
   D80        2.12616   0.00022   0.06129   0.07802   0.13911   2.26527
   D81        0.18128  -0.00042   0.04722   0.05966   0.10630   0.28758
   D82       -2.03011   0.00243   0.07446   0.10303   0.17698  -1.85313
   D83       -1.06297   0.00012   0.00074   0.00113   0.00193  -1.06104
   D84        3.09215   0.00012   0.00018  -0.00083  -0.00065   3.09150
   D85        1.06787  -0.00007   0.00015  -0.00102  -0.00093   1.06694
   D86        1.06756  -0.00002  -0.00012  -0.00102  -0.00108   1.06648
   D87       -1.06050  -0.00001  -0.00067  -0.00299  -0.00366  -1.06416
   D88       -3.08478  -0.00020  -0.00071  -0.00317  -0.00394  -3.08872
   D89       -3.13923   0.00007   0.00027   0.00053   0.00087  -3.13836
   D90        1.01589   0.00007  -0.00028  -0.00143  -0.00171   1.01418
   D91       -1.00838  -0.00012  -0.00031  -0.00162  -0.00200  -1.01038
   D92        0.03807  -0.00013  -0.00167  -0.00364  -0.00547   0.03261
   D93       -3.10720  -0.00020  -0.00078  -0.01126  -0.01236  -3.11956
   D94        2.16805  -0.00009  -0.00055  -0.00130  -0.00188   2.16617
   D95       -0.97723  -0.00017   0.00034  -0.00891  -0.00877  -0.98600
   D96       -2.09427   0.00009  -0.00106  -0.00221  -0.00323  -2.09750
   D97        1.04364   0.00001  -0.00017  -0.00983  -0.01012   1.03352
   D98       -3.14083  -0.00018  -0.00572  -0.00235  -0.00841   3.13395
   D99        0.02000  -0.00006   0.00211  -0.00488  -0.00270   0.01730
   D100       0.00394  -0.00011  -0.00649   0.00423  -0.00241   0.00153
   D101      -3.11841   0.00000   0.00134   0.00170   0.00329  -3.11512
   D102      -3.14040   0.00013   0.00422   0.00272   0.00720  -3.13320
   D103      -0.00312   0.00004   0.00062   0.00114   0.00187  -0.00125
   D104      -0.00167   0.00007   0.00493  -0.00318   0.00191   0.00025
   D105       3.13562  -0.00002   0.00132  -0.00476  -0.00342   3.13220
   D106      -0.00482   0.00011   0.00574  -0.00378   0.00206  -0.00276
   D107       3.07121   0.00017   0.00759   0.00839   0.01685   3.08805
   D108       3.11878   0.00002  -0.00155  -0.00134  -0.00309   3.11569
   D109      -0.08837   0.00008   0.00031   0.01084   0.01169  -0.07668
   D110      -0.00135   0.00000  -0.00148   0.00091  -0.00068  -0.00203
   D111       3.13662  -0.00010  -0.00315  -0.00217  -0.00538   3.13124
   D112      -3.13865   0.00009   0.00211   0.00249   0.00464  -3.13401
   D113      -0.00069   0.00000   0.00044  -0.00059  -0.00006  -0.00074
   D114       0.00371  -0.00006  -0.00254   0.00172  -0.00082   0.00289
   D115      -3.05920  -0.00040  -0.00611  -0.01534  -0.02130  -3.08050
   D116      -3.13418   0.00003  -0.00084   0.00486   0.00397  -3.13021
   D117       0.08609  -0.00030  -0.00440  -0.01220  -0.01650   0.06959
   D118      -1.04867   0.00022  -0.02894  -0.06162  -0.08897  -1.13764
   D119       0.96630  -0.00083  -0.01767  -0.05365  -0.07384   0.89245
   D120       2.98248  -0.00098  -0.02559  -0.07229  -0.09828   2.88420
   D121       2.00582   0.00050  -0.02554  -0.04376  -0.06746   1.93836
   D122      -2.26240  -0.00055  -0.01426  -0.03579  -0.05233  -2.31473
   D123      -0.24622  -0.00070  -0.02218  -0.05443  -0.07677  -0.32299
   D124      -1.51724   0.00073   0.04441   0.21660   0.25910  -1.25814
   D125       2.67074   0.00098   0.03477   0.20689   0.24378   2.91452
   D126       0.66964   0.00101   0.03718   0.21963   0.25664   0.92628
   D127       1.68684   0.00061   0.10287   0.10924   0.21017   1.89702
   D128      -0.40836   0.00086   0.09323   0.09952   0.19485  -0.21350
   D129      -2.40946   0.00089   0.09564   0.11226   0.20771  -2.20174
         Item               Value     Threshold  Converged?
 Maximum Force            0.005498     0.000450     NO 
 RMS     Force            0.000748     0.000300     NO 
 Maximum Displacement     0.896924     0.001800     NO 
 RMS     Displacement     0.185783     0.001200     NO 
 Predicted change in Energy=-3.019035D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384209   -2.648145    3.075850
      2          6           0       -3.196718   -3.209659    1.638207
      3          6           0       -1.937723   -2.710276    0.987683
      4          6           0       -1.719127   -1.761694    0.006586
      5          7           0       -0.654796   -3.133800    1.372702
      6          6           0        0.287362   -2.461450    0.649466
      7          7           0       -0.327803   -1.600867   -0.195125
      8          6           0       -2.046023    4.208516    2.700644
      9          6           0       -2.169173    4.293638    1.154001
     10          6           0       -1.140518    3.458402    0.446026
     11          6           0       -1.216398    2.198266   -0.114981
     12          7           0        0.204096    3.838624    0.298616
     13          6           0        0.898731    2.836798   -0.316782
     14          7           0        0.059480    1.807019   -0.585220
     15          6           0        5.226608    0.279531    2.435484
     16          6           0        5.707646   -0.142335    1.031922
     17          6           0        4.590859   -0.247888    0.027669
     18          6           0        3.231495   -0.004931    0.127326
     19          7           0        4.792139   -0.640517   -1.302953
     20          6           0        3.596149   -0.630742   -1.969103
     21          7           0        2.611791   -0.248876   -1.128000
     22          1           0       -4.321086   -3.022985    3.501148
     23          1           0       -3.428185   -1.552801    3.070166
     24          1           0       -2.570834   -2.956979    3.744733
     25          1           0       -4.049421   -2.914959    1.017604
     26          1           0       -3.197292   -4.307850    1.665929
     27          1           0       -2.451984   -1.215378   -0.566720
     28          1           0       -0.460636   -3.852198    2.062052
     29          1           0        1.350838   -2.620648    0.726104
     30          1           0       -2.164979    3.176237    3.049836
     31          1           0       -2.827026    4.817609    3.168116
     32          1           0       -1.077235    4.582631    3.054692
     33          1           0       -3.163607    3.948974    0.850026
     34          1           0       -2.091696    5.340858    0.831896
     35          1           0       -2.077775    1.552009   -0.178874
     36          1           0        0.595218    4.727322    0.592615
     37          1           0        1.946745    2.877629   -0.565855
     38          1           0        4.747188    1.266124    2.417949
     39          1           0        4.521452   -0.448337    2.855656
     40          1           0        6.080974    0.341631    3.116861
     41          1           0        6.226868   -1.109614    1.097691
     42          1           0        6.451504    0.581810    0.668844
     43          1           0        2.675620    0.339335    0.985004
     44          1           0        5.686740   -0.885851   -1.713837
     45          1           0        3.477340   -0.884254   -3.009946
     46          8           0       -0.222939   -0.000317   -3.460551
     47          1           0       -0.021505   -0.636217   -4.174820
     48          1           0       -0.806858    0.718195   -3.780047
     49         42           0        0.520284   -0.086656   -1.380293
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554757   0.000000
     3  C    2.540989   1.502542   0.000000
     4  C    3.602593   2.634780   1.382080   0.000000
     5  N    3.253655   2.556876   1.404818   2.209468   0.000000
     6  C    4.404841   3.698140   2.264357   2.220124   1.364839
     7  N    4.597574   3.765633   2.285097   1.415038   2.216956
     8  C    6.996094   7.581702   7.128510   6.558065   7.590030
     9  C    7.304667   7.588792   7.009711   6.179493   7.583403
    10  C    7.017124   7.079003   6.243518   5.270416   6.674712
    11  C    6.194232   6.020049   5.082319   3.993594   5.564129
    12  N    7.916258   7.939668   6.924616   5.928543   7.106761
    13  C    7.741972   7.560048   6.365307   5.301309   6.396550
    14  N    6.716466   6.380714   5.183513   4.031053   5.362401
    15  C    9.117430   9.152186   7.897007   7.636057   6.882678
    16  C    9.649795   9.437359   8.065231   7.670110   7.038868
    17  C    8.868728   8.486004   7.043250   6.489065   6.136326
    18  C    7.710248   7.339957   5.897451   5.254470   5.142378
    19  N    9.489845   8.892286   7.404186   6.735615   6.560846
    20  C    8.845726   8.112123   6.609901   5.782262   5.958481
    21  N    7.705898   7.082155   5.588621   4.725754   5.024629
    22  H    1.095044   2.183941   3.477889   4.535748   4.240783
    23  H    1.096242   2.202104   2.810331   3.514262   3.615609
    24  H    1.097433   2.212019   2.839545   4.015950   3.054341
    25  H    2.179467   1.095034   2.121805   2.789704   3.420155
    26  H    2.185735   1.098541   2.144475   3.379542   2.815788
    27  H    4.023703   3.064880   2.217060   1.078991   3.266740
    28  H    3.320363   2.842295   2.154075   3.190446   1.014394
    29  H    5.286088   4.675374   3.300165   3.268056   2.168866
    30  H    5.950683   6.620941   6.241408   5.817501   6.701493
    31  H    7.487086   8.180118   7.887598   7.383084   8.436054
    32  H    7.589908   8.198684   7.628858   7.067774   7.908910
    33  H    6.965985   7.201969   6.772545   5.950600   7.532132
    34  H    8.398219   8.659246   8.054113   7.160041   8.612606
    35  H    5.471864   5.217979   4.421261   3.338211   5.137029
    36  H    8.740699   8.858201   7.867004   6.914257   7.998020
    37  H    8.497957   8.268505   6.980492   5.940507   6.831055
    38  H    9.048422   9.151298   7.908569   7.536284   7.045091
    39  H    8.208965   8.287172   7.094127   6.984764   6.017010
    40  H    9.926234  10.043587   8.840082   8.656752   7.777616
    41  H    9.932421   9.669867   8.320744   8.047021   7.178458
    42  H   10.628619  10.411680   9.017684   8.525831   8.049887
    43  H    7.072354   6.892487   5.530196   4.968442   4.827489
    44  H   10.408117   9.775076   8.292115   7.653353   7.402370
    45  H    9.339651   8.459071   6.974117   6.072284   6.429822
    46  O    7.728465   6.718673   5.483717   4.166781   5.776292
    47  H    8.241835   7.106044   5.884305   4.651105   6.116697
    48  H    8.060913   7.106120   5.980344   4.617431   6.435201
    49  Mo   6.454727   5.716694   4.304938   3.121561   4.271403
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.353650   0.000000
     8  C    7.358021   6.714663   0.000000
     9  C    7.205577   6.321073   1.553872   0.000000
    10  C    6.093019   5.164085   2.542816   1.502324   0.000000
    11  C    4.955666   3.902491   3.557686   2.628436   1.381459
    12  N    6.310386   5.487692   3.312037   2.563421   1.405093
    13  C    5.420226   4.605655   4.433739   3.701029   2.264244
    14  N    4.449294   3.451934   4.582274   3.764977   2.287035
    15  C    5.924440   6.427090   8.270332   8.511923   7.389415
    16  C    5.907964   6.329266   9.046210   9.040853   7.759248
    17  C    4.879198   5.106214   8.429266   8.221442   6.838149
    18  C    3.869760   3.914025   7.226846   6.978465   5.586657
    19  N    5.236483   5.325727   9.289907   8.879323   7.420005
    20  C    4.599616   4.414243   8.778329   8.200136   6.707456
    21  N    3.668493   3.367395   7.498139   6.978508   5.504661
    22  H    5.448413   5.624159   7.623079   7.979523   7.839525
    23  H    4.526668   4.502978   5.936303   6.279940   6.101777
    24  H    4.242111   4.732093   7.260156   7.710036   7.354208
    25  H    4.375944   4.128921   7.588816   7.451027   7.029093
    26  H    4.072494   4.361794   8.655897   8.677828   8.126079
    27  H    3.245893   2.190623   6.345006   5.778418   4.958811
    28  H    2.118744   3.190765   8.239925   8.372472   7.517888
    29  H    1.078053   2.169436   7.878766   7.770516   6.575724
    30  H    6.599945   6.060175   1.096214   2.200635   2.812288
    31  H    8.308292   7.665138   1.095212   2.182653   3.478725
    32  H    7.567451   7.025568   1.097206   2.210989   2.841308
    33  H    7.283060   6.319404   2.177417   1.095488   2.120558
    34  H    8.158996   7.235581   2.185521   1.098373   2.144126
    35  H    4.731583   3.606008   3.917865   3.049826   2.214336
    36  H    7.195586   6.443484   3.418933   2.853962   2.155094
    37  H    5.721567   5.036660   5.327614   4.680146   3.300362
    38  H    6.075556   6.387748   7.408462   7.655028   6.584804
    39  H    5.181449   5.843874   8.052456   8.375346   7.288815
    40  H    6.892840   7.470942   9.009668   9.356073   8.306477
    41  H    6.107872   6.698986   9.964572   9.984578   8.693090
    42  H    6.874478   7.174227   9.459872   9.398357   8.121775
    43  H    3.696046   3.765320   6.340969   6.255964   4.958022
    44  H    6.100901   6.244394  10.258452   9.837020   8.375500
    45  H    5.104391   4.787052   9.436879   8.719640   7.219904
    46  O    4.817658   3.638099   7.681031   6.596966   5.297738
    47  H    5.167264   4.106378   8.651134   7.570487   6.274577
    48  H    5.561299   4.296418   7.464398   6.243759   5.047748
    49  Mo   3.132702   2.101596   6.456662   5.730863   4.319854
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208991   0.000000
    13  C    2.218607   1.365609   0.000000
    14  N    1.414943   2.220247   1.355303   0.000000
    15  C    7.190184   6.516055   5.731065   6.177142   0.000000
    16  C    7.398390   6.831898   5.815488   6.190065   1.542516
    17  C    6.303035   6.001390   4.823458   5.013149   2.545569
    18  C    4.969562   4.895651   3.703302   3.721903   3.064145
    19  N    6.750740   6.608923   5.312521   5.376210   3.874424
    20  C    5.882318   6.051761   4.693620   4.512853   4.784076
    21  N    4.655077   4.953775   3.621331   3.321988   4.451393
    22  H    7.069436   8.821290   8.726977   7.695239  10.158775
    23  H    5.395152   7.066995   7.032937   6.067458   8.869369
    24  H    6.580914   8.109018   7.880459   6.954331   8.543374
    25  H    5.954312   8.013753   7.703733   6.461361   9.912611
    26  H    7.030301   8.933310   8.470806   7.284632   9.622805
    27  H    3.658374   5.774643   5.264018   3.929717   8.379067
    28  H    6.474469   7.918353   7.228374   6.269394   7.039558
    29  H    5.524496   6.574189   5.574562   4.794937   5.133675
    30  H    3.445620   3.690594   4.564609   4.476227   7.962657
    31  H    4.498200   4.287206   5.472603   5.610980   9.273184
    32  H    3.968802   3.129106   4.280094   4.716471   7.657580
    33  H    2.790670   3.414331   4.370465   4.127492   9.293773
    34  H    3.396852   2.794952   4.066009   4.373076   9.041355
    35  H    1.078749   3.265508   3.244886   2.190435   7.861812
    36  H    3.190419   1.014493   2.119717   3.194132   6.680478
    37  H    3.266542   2.169711   1.077979   2.169873   5.149335
    38  H    6.545913   5.634627   4.975580   5.593406   1.097049
    39  H    6.982271   6.599701   5.829287   6.069222   1.097079
    40  H    8.194116   7.396564   6.698612   7.218806   1.094565
    41  H    8.234977   7.835647   6.779672   7.026778   2.172541
    42  H    7.875534   7.055071   6.073691   6.628106   2.170889
    43  H    4.451223   4.338730   3.330060   3.385836   2.935134
    44  H    7.727965   7.511992   6.223738   6.339667   4.334362
    45  H    6.317747   6.630708   5.267693   4.980363   5.836698
    46  O    4.124751   5.389914   4.380714   3.407896   8.033624
    47  H    5.093561   6.331409   5.271920   4.342948   8.489842
    48  H    3.973795   5.233985   4.403603   3.484681   8.673405
    49  Mo   3.136550   4.280950   3.133826   2.104872   6.069904
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505616   0.000000
    18  C    2.639791   1.384496   0.000000
    19  N    2.556947   1.401865   2.210266   0.000000
    20  C    3.701771   2.263432   2.218023   1.369030   0.000000
    21  N    3.776365   2.291786   1.421051   2.222141   1.349903
    22  H   10.722438   9.959366   8.805272  10.573855   9.916102
    23  H    9.466111   8.675520   7.443625   9.355756   8.694004
    24  H    9.155042   8.511497   7.447634   9.222717   8.723014
    25  H   10.143372   9.096575   7.891299   9.419727   8.520141
    26  H    9.851467   8.934343   7.887441   9.278718   8.537296
    27  H    8.383713   7.133791   5.852249   7.304097   6.236056
    28  H    7.271310   6.530494   5.672430   7.016395   6.563954
    29  H    5.021687   4.076216   3.276795   4.458761   4.033026
    30  H    8.778560   8.154721   6.912513   9.050739   8.536594
    31  H   10.099752   9.515602   8.319193  10.384280   9.865735
    32  H    8.511845   8.038909   6.941207   8.984425   8.617325
    33  H    9.770928   8.855601   7.553343   9.433591   8.638032
    34  H    9.535992   8.748566   7.576955   9.365982   8.709603
    35  H    8.059132   6.910352   5.541315   7.298386   6.337408
    36  H    7.074141   6.406014   5.436972   7.072554   6.654084
    37  H    5.081087   4.136722   3.231135   4.584423   4.122901
    38  H    2.197113   2.833745   3.026526   4.181197   4.916220
    39  H    2.196975   2.835931   3.050308   4.171838   4.916071
    40  H    2.172687   3.480098   4.144509   4.707490   5.743422
    41  H    1.099794   2.136363   3.336794   2.835770   4.068812
    42  H    1.099789   2.135768   3.317524   2.852290   4.072113
    43  H    3.070406   2.220239   1.078484   3.267187   3.242711
    44  H    2.844722   2.154251   3.192824   1.014557   2.121512
    45  H    4.675618   3.297270   3.267434   2.168393   1.077839
    46  O    7.441392   5.949926   4.980562   5.496917   4.148167
    47  H    7.757400   6.251849   5.430377   5.605249   4.237056
    48  H    8.144588   6.675879   5.665578   6.271432   4.948294
    49  Mo   5.721066   4.310212   3.103266   4.308305   3.178628
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.785754   0.000000
    23  H    7.470350   1.773262   0.000000
    24  H    7.611633   1.768353   1.778147   0.000000
    25  H    7.488882   2.500692   2.540555   3.102453   0.000000
    26  H    7.617530   2.506355   3.100886   2.557094   1.756871
    27  H    5.185651   4.827891   3.780709   4.651443   2.819657
    28  H    5.709655   4.202578   3.887142   2.843549   3.853397
    29  H    3.263895   6.327200   5.428995   4.960317   5.416123
    30  H    7.211328   6.578969   4.894886   6.185785   6.692068
    31  H    8.585256   7.988620   6.399462   7.800150   8.118594
    32  H    7.378840   8.280537   6.570444   7.717040   8.318502
    33  H    7.408762   7.548273   5.938733   7.511517   6.922885
    34  H    7.563670   9.058087   7.370114   8.807285   8.486795
    35  H    5.112343   6.285346   4.692517   5.997397   5.027201
    36  H    5.638229   9.627922   7.859134   8.888657   8.953086
    37  H    3.245509   9.520686   7.857432   8.545896   8.486191
    38  H    4.407823  10.089765   8.672280   8.552684   9.839855
    39  H    4.422228   9.232332   8.028860   7.575240   9.106181
    40  H    5.513871  10.939432   9.696141   9.280562  10.846067
    41  H    4.331669  10.986215   9.864438   9.371188  10.433973
    42  H    4.319964  11.707484  10.388993  10.167925  11.073322
    43  H    2.194277   8.160273   6.721943   6.782851   7.471122
    44  H    3.194410  11.485642  10.315685  10.113015  10.313626
    45  H    2.166703  10.381905   9.225020   9.300660   8.774796
    46  O    3.679439   8.625345   7.438688   8.134530   6.571984
    47  H    4.045664   9.116114   8.058252   8.637380   6.955432
    48  H    4.433479   8.908536   7.678164   8.558085   6.836042
    49  Mo   2.112905   7.475918   6.127526   6.637744   5.884845
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.886334   0.000000
    28  H    2.802467   4.222408   0.000000
    29  H    4.941195   4.255307   2.565717   0.000000
    30  H    7.680654   5.696326   7.299274   7.166909   0.000000
    31  H    9.255683   7.105391   9.054763   8.873874   1.773809
    32  H    9.244672   6.972909   8.515390   7.950163   1.777963
    33  H    8.297107   5.402232   8.344660   7.972171   2.536444
    34  H    9.747590   6.713431   9.417319   8.674550   3.100034
    35  H    6.244563   2.819377   6.069789   5.475896   3.615286
    36  H    9.857458   6.778288   8.768252   7.387926   4.007804
    37  H    9.114445   6.008455   7.615244   5.679377   5.483490
    38  H    9.733935   8.178886   7.310629   5.431807   7.199018
    39  H    8.711504   7.805756   6.085826   4.393941   7.608128
    40  H   10.478984   9.423610   7.841778   6.071656   8.719818
    41  H    9.968270   8.837643   7.292083   5.118298   9.623019
    42  H   10.862883   9.166712   8.329413   6.022941   9.308274
    43  H    7.520046   5.578288   5.344631   3.253241   5.978540
    44  H   10.102422   8.225770   7.800434   5.269049  10.042043
    45  H    8.839431   6.421517   7.074002   4.636286   9.221948
    46  O    7.326829   3.849581   6.737405   5.183724   7.499811
    47  H    7.594792   4.388740   7.030927   5.462633   8.445410
    48  H    7.786781   4.095194   7.425529   6.009070   7.384699
    49  Mo   6.396743   3.281812   5.195310   3.398212   6.122349
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769138   0.000000
    33  H    2.498270   3.100810   0.000000
    34  H    2.504480   2.558292   1.756890   0.000000
    35  H    4.735806   4.543314   2.825440   3.921380   0.000000
    36  H    4.284054   2.979909   3.847188   2.766440   4.221694
    37  H    6.363564   5.015959   5.410009   4.932566   4.254854
    38  H    8.399079   6.732649   8.499221   8.117226   7.307896
    39  H    9.045881   7.529645   9.078493   9.019097   7.533894
    40  H    9.969427   8.320451  10.179084   9.849156   8.882121
    41  H   11.017787   9.464747  10.669193  10.529850   8.813680
    42  H   10.501404   8.853291  10.189259   9.780665   8.626037
    43  H    7.422939   6.031010   6.866169   6.911293   5.041820
    44  H   11.351085   9.919401  10.405651  10.283809   8.281725
    45  H   10.508317   9.349375   9.075332   9.193799   6.694001
    46  O    8.598424   8.011344   6.544120   7.102500   4.076706
    47  H    9.567334   8.978685   7.493054   8.067114   4.998416
    48  H    8.316444   7.856248   6.117988   6.655062   3.908826
    49  Mo   7.479594   6.635013   5.901838   6.416707   3.298263
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.567107   0.000000
    38  H    5.705313   4.398013   0.000000
    39  H    6.879253   5.421983   1.783794   0.000000
    40  H    7.463218   6.089789   1.766961   1.767593   0.000000
    41  H    8.126525   6.081525   3.094619   2.536961   2.490873
    42  H    7.175456   5.204625   2.536207   3.093291   2.487522
    43  H    4.872009   3.062574   2.683964   2.743513   4.017619
    44  H    7.921555   5.428555   4.752411   4.735987   4.999777
    45  H    7.264631   4.740050   5.974838   5.973732   6.769008
    46  O    6.280773   4.622702   7.801461   7.912297   9.116940
    47  H    7.202523   5.407935   8.356072   8.372655   9.558507
    48  H    6.095826   4.751476   8.340432   8.589775   9.754556
    49  Mo   5.203111   3.388966   5.841521   5.838101   7.164433
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759342   0.000000
    43  H    3.837124   3.796848   0.000000
    44  H    2.871671   2.901045   4.225123   0.000000
    45  H    4.948068   4.952625   4.254357   2.561514   0.000000
    46  O    7.975470   7.870132   5.317891   6.225712   3.830986
    47  H    8.189362   8.175850   5.903386   6.221159   3.695994
    48  H    8.752515   8.514403   5.914126   7.000643   4.638453
    49  Mo   6.304915   6.310720   3.228245   5.238534   3.469310
                   46         47         48         49
    46  O    0.000000
    47  H    0.977305   0.000000
    48  H    0.979437   1.614638   0.000000
    49  Mo   2.210726   2.899127   2.857956   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.549954   -2.788796    2.053666
      2          6           0       -4.027226   -3.344389    0.698918
      3          6           0       -2.651814   -2.839934    0.365154
      4          6           0       -2.210849   -1.887138   -0.533665
      5          7           0       -1.494582   -3.262312    1.040377
      6          6           0       -0.410436   -2.585260    0.561823
      7          7           0       -0.811657   -1.722692   -0.401176
      8          6           0       -3.180881    4.071980    2.026837
      9          6           0       -2.936215    4.162800    0.495038
     10          6           0       -1.767245    3.332400    0.046795
     11          6           0       -1.705093    2.074280   -0.520391
     12          7           0       -0.426882    3.715935    0.221758
     13          6           0        0.396142    2.717907   -0.215803
     14          7           0       -0.353195    1.687455   -0.677874
     15          6           0        3.960641    0.158921    3.470799
     16          6           0        4.760204   -0.256556    2.218828
     17          6           0        3.911933   -0.360527    0.979269
     18          6           0        2.566689   -0.120735    0.756453
     19          7           0        4.422345   -0.747620   -0.267673
     20          6           0        3.417069   -0.737727   -1.196955
     21          7           0        2.261077   -0.361114   -0.610370
     22          1           0       -5.559595   -3.167184    2.244894
     23          1           0       -4.594521   -1.693530    2.041343
     24          1           0       -3.916288   -3.098538    2.894431
     25          1           0       -4.710452   -3.049047   -0.104247
     26          1           0       -4.031141   -4.442678    0.722146
     27          1           0       -2.789485   -1.340119   -1.261793
     28          1           0       -1.466317   -3.982959    1.753725
     29          1           0        0.605459   -2.742577    0.886485
     30          1           0       -3.375812    3.038124    2.334780
     31          1           0       -4.051832    4.677671    2.299001
     32          1           0       -2.323942    4.446710    2.600505
     33          1           0       -3.829967    3.817277   -0.035919
     34          1           0       -2.788023    5.211408    0.203690
     35          1           0       -2.525259    1.426514   -0.787649
     36          1           0       -0.118660    4.604293    0.602566
     37          1           0        1.473213    2.761839   -0.210664
     38          1           0        3.496012    1.144591    3.343955
     39          1           0        3.178419   -0.571999    3.710522
     40          1           0        4.630124    0.220145    4.334579
     41          1           0        5.252087   -1.223018    2.401993
     42          1           0        5.566589    0.470499    2.043701
     43          1           0        1.823304    0.219091    1.460033
     44          1           0        5.389299   -0.989543   -0.456880
     45          1           0        3.547701   -0.987475   -2.237291
     46          8           0        0.055381   -0.109377   -3.544617
     47          1           0        0.421352   -0.742111   -4.193337
     48          1           0       -0.438844    0.609163   -3.990419
     49         42           0        0.287524   -0.202201   -1.348074
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1881206      0.1494183      0.1185959
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.4441861209 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12982 LenP2D=   51032.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983    0.003845    0.002894   -0.003206 Ang=   0.66 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 Restarting incremental Fock formation.
 SCF Done:  E(RB3LYP) =  -1057.92348215     A.U. after   21 cycles
            NFock= 21  Conv=0.81D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12982 LenP2D=   51032.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000037785    0.000313240    0.000558869
      3        6          -0.000217774   -0.000209933   -0.000157204
      4        6           0.000082376   -0.001044061    0.000841300
      5        7           0.000385623   -0.001002086   -0.000328607
      6        6           0.000388950   -0.000841429   -0.001019678
      7        7          -0.001901458    0.003605719    0.000337060
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000137730    0.000109649    0.000356724
     10        6           0.000488952    0.001124239   -0.000512128
     11        6           0.000283135   -0.000679797    0.000501959
     12        7          -0.000845343    0.000469562   -0.000021495
     13        6          -0.000389797   -0.000139038   -0.001156913
     14        7          -0.001145812   -0.000650932    0.001281006
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000322211   -0.000042045   -0.000390647
     17        6          -0.000278900    0.000136228    0.001047330
     18        6           0.001468558    0.000466681   -0.001193232
     19        7          -0.000626058   -0.000065159   -0.001079428
     20        6           0.000555035   -0.000580044   -0.001505230
     21        7          -0.001641116    0.001385421    0.003946030
     22        1           0.000017803   -0.000043218   -0.000085339
     23        1           0.000076131   -0.000021594   -0.000007558
     24        1          -0.000024481    0.000070295   -0.000001417
     25        1          -0.000059395    0.000029442   -0.000212961
     26        1           0.000144475    0.000082045    0.000081849
     27        1          -0.000102305    0.000188030    0.000577370
     28        1          -0.000046186    0.000120003    0.000204330
     29        1          -0.000100919    0.000728614    0.000732707
     30        1           0.000050644    0.000003432    0.000037804
     31        1           0.000034197   -0.000058464    0.000032366
     32        1           0.000044592   -0.000062387   -0.000042182
     33        1          -0.000016579    0.000063239   -0.000078288
     34        1           0.000108970    0.000002519    0.000110589
     35        1           0.000318063    0.000015418   -0.000008152
     36        1          -0.000055595   -0.000051948    0.000192919
     37        1           0.000035795   -0.000040854    0.000640242
     38        1          -0.000042831    0.000044794   -0.000055831
     39        1          -0.000045301    0.000024328   -0.000059547
     40        1          -0.000063684    0.000001983   -0.000052476
     41        1          -0.000083653    0.000027402    0.000120561
     42        1           0.000001659   -0.000017999   -0.000033163
     43        1          -0.000184271   -0.000607041   -0.000110958
     44        1           0.000117522    0.000082547    0.000090781
     45        1           0.000089104   -0.000035384   -0.000052178
     46        8           0.001139833    0.002139252    0.001933956
     47        1          -0.000881564   -0.000562677    0.000082548
     48        1           0.001792892   -0.001022553    0.000755610
     49       42           0.001117287   -0.003315543   -0.006364530
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006364530 RMS     0.000946507

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003276458 RMS     0.000508401
 Search for a local minimum.
 Step number   5 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5
 DE= -3.09D-03 DEPred=-3.02D-03 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 9.17D-01 DXNew= 1.8144D+00 2.7508D+00
 Trust test= 1.02D+00 RLast= 9.17D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00204   0.00230   0.00230   0.00230   0.00258
     Eigenvalues ---    0.00287   0.00383   0.00550   0.00745   0.00789
     Eigenvalues ---    0.00880   0.01226   0.01391   0.01395   0.01419
     Eigenvalues ---    0.01435   0.01475   0.01834   0.01858   0.01863
     Eigenvalues ---    0.01881   0.01907   0.01937   0.02005   0.02118
     Eigenvalues ---    0.02124   0.02151   0.02261   0.02279   0.02286
     Eigenvalues ---    0.03627   0.03869   0.04049   0.04229   0.04786
     Eigenvalues ---    0.05295   0.05324   0.05330   0.05336   0.05354
     Eigenvalues ---    0.05391   0.05556   0.05563   0.05571   0.06719
     Eigenvalues ---    0.07348   0.09387   0.09418   0.09501   0.11932
     Eigenvalues ---    0.12832   0.12851   0.12949   0.14267   0.14461
     Eigenvalues ---    0.14645   0.15341   0.15764   0.15985   0.15987
     Eigenvalues ---    0.15993   0.15995   0.15997   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16006
     Eigenvalues ---    0.16054   0.17349   0.20384   0.20782   0.22144
     Eigenvalues ---    0.22499   0.22748   0.22775   0.22807   0.23177
     Eigenvalues ---    0.23566   0.23662   0.23968   0.24705   0.24908
     Eigenvalues ---    0.24967   0.27370   0.27426   0.28011   0.31797
     Eigenvalues ---    0.31986   0.32129   0.33709   0.33717   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34096   0.34110   0.34205   0.34238
     Eigenvalues ---    0.34256   0.34392   0.35707   0.35998   0.36195
     Eigenvalues ---    0.36317   0.36341   0.36359   0.39205   0.39670
     Eigenvalues ---    0.40218   0.42787   0.42840   0.43069   0.45252
     Eigenvalues ---    0.45388   0.45424   0.45570   0.45583   0.45593
     Eigenvalues ---    0.49407   0.49593   0.49801   0.53075   0.54198
     Eigenvalues ---    0.54374   0.54840   0.612161000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-2.21256996D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41255   -0.41255
 Iteration  1 RMS(Cart)=  0.08937322 RMS(Int)=  0.01017317
 Iteration  2 RMS(Cart)=  0.01053617 RMS(Int)=  0.00054655
 Iteration  3 RMS(Cart)=  0.00034978 RMS(Int)=  0.00043696
 New curvilinear step failed, DQL= 6.43D-06 SP=-2.80D-03.
 ITry= 1 IFail=1 DXMaxC= 5.32D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08477719 RMS(Int)=  0.00795730
 Iteration  2 RMS(Cart)=  0.00858378 RMS(Int)=  0.00047608
 Iteration  3 RMS(Cart)=  0.00022835 RMS(Int)=  0.00042708
 New curvilinear step failed, DQL= 2.77D-06 SP=-9.71D-03.
 ITry= 2 IFail=1 DXMaxC= 5.10D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08079937 RMS(Int)=  0.00592413
 Iteration  2 RMS(Cart)=  0.00680213 RMS(Int)=  0.00043710
 Iteration  3 RMS(Cart)=  0.00013927 RMS(Int)=  0.00041885
 New curvilinear step failed, DQL= 1.05D-06 SP=-2.37D-02.
 ITry= 3 IFail=1 DXMaxC= 4.88D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07738711 RMS(Int)=  0.00423341
 Iteration  2 RMS(Cart)=  0.00500952 RMS(Int)=  0.00041793
 Iteration  3 RMS(Cart)=  0.00007512 RMS(Int)=  0.00041226
 New curvilinear step failed, DQL= 6.28D-06 SP=-2.80D-03.
 ITry= 4 IFail=1 DXMaxC= 4.66D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07439771 RMS(Int)=  0.00297709
 Iteration  2 RMS(Cart)=  0.00392782 RMS(Int)=  0.00040864
 Iteration  3 RMS(Cart)=  0.00003389 RMS(Int)=  0.00040731
 New curvilinear step failed, DQL= 7.70D-06 SP=-8.77D-04.
 ITry= 5 IFail=1 DXMaxC= 4.44D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07234864 RMS(Int)=  0.00247138
 Iteration  2 RMS(Cart)=  0.00331647 RMS(Int)=  0.00040428
 Iteration  3 RMS(Cart)=  0.00001851 RMS(Int)=  0.00040397
 New curvilinear step failed, DQL= 1.16D-05 SP=-2.29D-04.
 ITry= 6 IFail=1 DXMaxC= 4.22D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07113988 RMS(Int)=  0.00224595
 Iteration  2 RMS(Cart)=  0.00313242 RMS(Int)=  0.00040239
 Iteration  3 RMS(Cart)=  0.00001352 RMS(Int)=  0.00040224
 New curvilinear step failed, DQL= 1.79D-05 SP=-1.45D-04.
 ITry= 7 IFail=1 DXMaxC= 4.01D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07099126 RMS(Int)=  0.00209033
 Iteration  2 RMS(Cart)=  0.00305199 RMS(Int)=  0.00040217
 Iteration  3 RMS(Cart)=  0.00000951 RMS(Int)=  0.00040211
 New curvilinear step failed, DQL= 2.89D-05 SP=-7.95D-05.
 ITry= 8 IFail=1 DXMaxC= 3.80D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07190934 RMS(Int)=  0.00200684
 Iteration  2 RMS(Cart)=  0.00307100 RMS(Int)=  0.00040355
 Iteration  3 RMS(Cart)=  0.00000573 RMS(Int)=  0.00040354
 New curvilinear step failed, DQL= 4.76D-05 SP=-4.08D-05.
 ITry= 9 IFail=1 DXMaxC= 3.59D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07385435 RMS(Int)=  0.00199311
 Iteration  2 RMS(Cart)=  0.00317955 RMS(Int)=  0.00040652
 Iteration  3 RMS(Cart)=  0.00000078 RMS(Int)=  0.00040652
 ITry=10 IFail=0 DXMaxC= 3.65D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00023   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00427   0.00015  -0.00001   0.00000   0.00000  -5.00427
    Z1        5.81251   0.00021   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00003   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95294   0.00005   0.00002   0.00000   0.00000   7.95294
    Z8        5.10348   0.00009   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00022   0.00000   0.00000   0.00000   9.87686
   Y15        0.52824  -0.00006   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00037   0.00000   0.00000   0.00000   4.60240
    R1        2.93806  -0.00032  -0.00025  -0.00139  -0.00007   2.93799
    R2        2.06933  -0.00003  -0.00010  -0.00012   0.00023   2.06956
    R3        2.07160  -0.00002   0.00014  -0.00015  -0.00049   2.07111
    R4        2.07385  -0.00004   0.00008  -0.00016   0.00021   2.07405
    R5        2.83939  -0.00001   0.00035   0.00008   0.00003   2.83942
    R6        2.06931   0.00017  -0.00005   0.00069   0.00002   2.06934
    R7        2.07594  -0.00008   0.00029  -0.00034   0.00027   2.07621
    R8        2.61175   0.00003  -0.00113   0.00006  -0.00167   2.61008
    R9        2.65472   0.00009   0.00234   0.00014   0.00253   2.65725
   R10        2.67404   0.00050  -0.00087   0.00151  -0.00110   2.67294
   R11        2.03900  -0.00014   0.00049  -0.00059   0.00044   2.03944
   R12        2.57917   0.00013   0.00036   0.00058   0.00058   2.57975
   R13        1.91693   0.00005  -0.00017   0.00013  -0.00014   1.91679
   R14        2.55803   0.00056   0.00015   0.00123   0.00023   2.55826
   R15        2.03722  -0.00016   0.00057  -0.00066   0.00051   2.03773
   R16        3.97144   0.00005  -0.00838   0.00228  -0.00867   3.96277
   R17        2.93639  -0.00005  -0.00052  -0.00021  -0.00041   2.93598
   R18        2.07154   0.00000   0.00032  -0.00004  -0.00035   2.07119
   R19        2.06965  -0.00004   0.00005  -0.00013   0.00043   2.07008
   R20        2.07342   0.00000  -0.00024   0.00004  -0.00003   2.07339
   R21        2.83898  -0.00006  -0.00040   0.00035  -0.00075   2.83823
   R22        2.07017   0.00002   0.00007   0.00005   0.00007   2.07024
   R23        2.07562  -0.00002   0.00022  -0.00011   0.00021   2.07583
   R24        2.61058   0.00093  -0.00005   0.00242  -0.00056   2.61002
   R25        2.65524  -0.00104   0.00053  -0.00293   0.00044   2.65568
   R26        2.67386  -0.00008  -0.00133  -0.00016  -0.00183   2.67203
   R27        2.03854  -0.00026  -0.00002  -0.00100  -0.00012   2.03842
   R28        2.58063   0.00031  -0.00015   0.00123   0.00023   2.58086
   R29        1.91711  -0.00001  -0.00010  -0.00004  -0.00011   1.91701
   R30        2.56115   0.00002   0.00038  -0.00017   0.00033   2.56148
   R31        2.03709  -0.00011   0.00034  -0.00048   0.00029   2.03737
   R32        3.97763   0.00074  -0.00324   0.00854  -0.00300   3.97464
   R33        2.91493   0.00034  -0.00059   0.00124  -0.00031   2.91463
   R34        2.07312   0.00006  -0.00018   0.00024  -0.00029   2.07283
   R35        2.07318  -0.00001  -0.00024   0.00000  -0.00031   2.07286
   R36        2.06843  -0.00008   0.00020  -0.00034   0.00030   2.06873
   R37        2.84520  -0.00016  -0.00010  -0.00010  -0.00024   2.84497
   R38        2.07831  -0.00006   0.00026  -0.00026   0.00023   2.07854
   R39        2.07830   0.00000   0.00022  -0.00002   0.00021   2.07851
   R40        2.61632  -0.00061  -0.00005  -0.00099  -0.00044   2.61588
   R41        2.64914   0.00087   0.00145   0.00215   0.00175   2.65089
   R42        2.68540  -0.00082  -0.00029  -0.00200  -0.00069   2.68471
   R43        2.03804  -0.00019  -0.00008  -0.00071  -0.00015   2.03789
   R44        2.58709  -0.00032  -0.00140  -0.00102  -0.00135   2.58574
   R45        1.91723   0.00005  -0.00005   0.00013  -0.00003   1.91720
   R46        2.55095   0.00139   0.00125   0.00319   0.00159   2.55254
   R47        2.03682   0.00005   0.00015   0.00018   0.00017   2.03699
   R48        3.99281  -0.00057  -0.00497  -0.00263  -0.00541   3.98740
   R49        1.84684   0.00012  -0.00118   0.00050  -0.00108   1.84576
   R50        1.85087  -0.00207   0.00543   0.00065   0.00551   1.85638
   R51        4.17767  -0.00328   0.01738  -0.02210   0.01518   4.19285
    A1        1.91630  -0.00013   0.00026  -0.00097  -0.00012   1.91619
    A2        1.94004  -0.00002  -0.00027  -0.00023  -0.00005   1.93999
    A3        1.95258   0.00008  -0.00001   0.00066  -0.00011   1.95246
    A4        1.88569   0.00008   0.00005   0.00078   0.00032   1.88601
    A5        1.87660   0.00003   0.00050   0.00031   0.00022   1.87682
    A6        1.89028  -0.00005  -0.00052  -0.00051  -0.00024   1.89005
    A7        1.96205   0.00055   0.00359   0.00364   0.00295   1.96500
    A8        1.91023  -0.00012  -0.00136  -0.00053  -0.00144   1.90879
    A9        1.91521  -0.00011   0.00033  -0.00020   0.00096   1.91617
   A10        1.89406  -0.00024  -0.00187  -0.00200  -0.00180   1.89226
   A11        1.92156  -0.00021  -0.00074  -0.00136  -0.00062   1.92094
   A12        1.85765   0.00011  -0.00018   0.00024  -0.00027   1.85737
   A13        2.30228  -0.00038  -0.00063  -0.00233  -0.00153   2.30076
   A14        2.14880   0.00031   0.00103   0.00222   0.00175   2.15055
   A15        1.83075   0.00006   0.00005  -0.00011   0.00011   1.83085
   A16        1.91210   0.00041  -0.00007   0.00244   0.00022   1.91232
   A17        2.23606  -0.00048   0.00105  -0.00382   0.00065   2.23671
   A18        2.13476   0.00008  -0.00103   0.00152  -0.00090   2.13386
   A19        1.91417  -0.00027  -0.00036  -0.00161  -0.00061   1.91356
   A20        2.18286   0.00008  -0.00018   0.00061  -0.00008   2.18277
   A21        2.18567   0.00019   0.00049   0.00153   0.00069   2.18636
   A22        1.90721   0.00057  -0.00085   0.00332  -0.00081   1.90640
   A23        2.17798  -0.00032   0.00248  -0.00221   0.00242   2.18040
   A24        2.19758  -0.00024  -0.00157  -0.00078  -0.00152   2.19606
   A25        1.86047  -0.00077   0.00125  -0.00388   0.00111   1.86158
   A26        2.16405   0.00303   0.00877   0.01585   0.00903   2.17308
   A27        2.24789  -0.00223  -0.00870  -0.00906  -0.00873   2.23916
   A28        1.93911   0.00005  -0.00031   0.00022   0.00003   1.93915
   A29        1.91544   0.00010   0.00011   0.00126  -0.00002   1.91542
   A30        1.95248  -0.00009   0.00009  -0.00095  -0.00017   1.95231
   A31        1.88637  -0.00005  -0.00007  -0.00002   0.00010   1.88647
   A32        1.89032  -0.00003  -0.00039  -0.00089  -0.00018   1.89014
   A33        1.87789   0.00002   0.00060   0.00040   0.00024   1.87812
   A34        1.96529  -0.00051   0.00107  -0.00129  -0.00011   1.96518
   A35        1.90805   0.00015   0.00040   0.00045   0.00037   1.90842
   A36        1.91615   0.00011  -0.00020  -0.00019   0.00051   1.91666
   A37        1.89217   0.00017  -0.00062   0.00079  -0.00026   1.89191
   A38        1.92152   0.00015  -0.00043  -0.00006  -0.00016   1.92135
   A39        1.85733  -0.00005  -0.00029   0.00041  -0.00037   1.85696
   A40        2.29282   0.00048  -0.00054   0.00161  -0.00132   2.29150
   A41        2.15824  -0.00053   0.00086  -0.00204   0.00143   2.15967
   A42        1.83050   0.00003   0.00021  -0.00051   0.00022   1.83073
   A43        1.91523   0.00006  -0.00041   0.00148  -0.00012   1.91510
   A44        2.23240   0.00014   0.00224   0.00057   0.00220   2.23459
   A45        2.13493  -0.00021  -0.00197  -0.00196  -0.00226   2.13267
   A46        1.91296  -0.00006  -0.00011  -0.00043  -0.00027   1.91269
   A47        2.18412  -0.00007  -0.00016  -0.00050  -0.00016   2.18396
   A48        2.18601   0.00013   0.00029   0.00107   0.00046   2.18646
   A49        1.90888   0.00041  -0.00068   0.00206  -0.00081   1.90807
   A50        2.17835  -0.00043   0.00108  -0.00301   0.00095   2.17930
   A51        2.19572   0.00003  -0.00037   0.00119  -0.00009   2.19564
   A52        1.85715  -0.00044   0.00097  -0.00253   0.00096   1.85811
   A53        2.17938   0.00084   0.00367   0.00209   0.00206   2.18144
   A54        2.24315  -0.00040  -0.00357   0.00095  -0.00214   2.24101
   A55        1.94732  -0.00008  -0.00005  -0.00089  -0.00011   1.94721
   A56        1.94710  -0.00004   0.00017  -0.00045   0.00011   1.94721
   A57        1.91615   0.00004   0.00012   0.00057   0.00005   1.91620
   A58        1.89852   0.00002  -0.00103  -0.00020  -0.00090   1.89762
   A59        1.87553   0.00003   0.00031   0.00037   0.00036   1.87588
   A60        1.87647   0.00004   0.00050   0.00069   0.00053   1.87699
   A61        1.97662  -0.00072   0.00074  -0.00240   0.00011   1.97673
   A62        1.91065   0.00015   0.00076  -0.00066   0.00084   1.91150
   A63        1.90842   0.00019  -0.00055   0.00078  -0.00037   1.90805
   A64        1.90542   0.00026   0.00000   0.00066   0.00017   1.90559
   A65        1.90461   0.00022  -0.00101   0.00089  -0.00081   1.90380
   A66        1.85410  -0.00006   0.00000   0.00095   0.00005   1.85415
   A67        2.30227  -0.00057   0.00352  -0.00042   0.00302   2.30530
   A68        2.14867   0.00065  -0.00327   0.00139  -0.00270   2.14597
   A69        1.83221  -0.00008  -0.00026  -0.00096  -0.00035   1.83186
   A70        1.91183   0.00047  -0.00002   0.00159   0.00025   1.91208
   A71        2.23868  -0.00001   0.00231   0.00102   0.00235   2.24104
   A72        2.13240  -0.00046  -0.00234  -0.00223  -0.00262   2.12978
   A73        1.91179   0.00000   0.00030   0.00052   0.00030   1.91209
   A74        2.18798  -0.00014  -0.00063  -0.00139  -0.00075   2.18723
   A75        2.18337   0.00014   0.00032   0.00086   0.00043   2.18380
   A76        1.91333  -0.00036  -0.00023  -0.00085  -0.00043   1.91290
   A77        2.17062   0.00008   0.00016  -0.00048   0.00017   2.17079
   A78        2.19920   0.00028   0.00006   0.00129   0.00025   2.19944
   A79        1.85561  -0.00003   0.00021  -0.00030   0.00023   1.85585
   A80        2.12230   0.00203   0.01253   0.01425   0.01322   2.13552
   A81        2.30385  -0.00200  -0.01230  -0.01336  -0.01304   2.29081
   A82        1.94099   0.00009   0.00715   0.00086   0.00706   1.94805
   A83        2.20560   0.00037  -0.00869   0.00421  -0.00844   2.19716
   A84        2.13653  -0.00045   0.00209  -0.00489   0.00142   2.13794
   A85        1.92501  -0.00184  -0.00061  -0.02285  -0.00521   1.91980
   A86        1.85126   0.00057   0.00837   0.01031   0.01001   1.86127
   A87        2.00769   0.00142   0.01383   0.01600   0.01614   2.02383
   A88        1.81386   0.00011   0.00848  -0.00258   0.00816   1.82201
   A89        1.82007   0.00040  -0.00101  -0.00446  -0.00062   1.81945
   A90        2.03548  -0.00097  -0.02890  -0.00110  -0.02925   2.00623
    D1        3.12289  -0.00002  -0.00035  -0.00372  -0.00058   3.12230
    D2        1.01681   0.00000   0.00059  -0.00322   0.00075   1.01756
    D3       -1.01565   0.00000   0.00141  -0.00309   0.00136  -1.01429
    D4        1.03741  -0.00003  -0.00041  -0.00391  -0.00088   1.03654
    D5       -1.06867  -0.00001   0.00053  -0.00341   0.00046  -1.06821
    D6       -3.10112   0.00000   0.00134  -0.00328   0.00107  -3.10005
    D7       -1.07821  -0.00001   0.00044  -0.00356  -0.00046  -1.07867
    D8        3.09889   0.00001   0.00138  -0.00305   0.00087   3.09977
    D9        1.06644   0.00002   0.00220  -0.00292   0.00148   1.06792
   D10       -1.82479   0.00017  -0.00031   0.02277   0.00262  -1.82217
   D11        1.25188   0.00010   0.00887   0.01750   0.01105   1.26293
   D12        0.29057   0.00021  -0.00099   0.02307   0.00146   0.29204
   D13       -2.91595   0.00014   0.00820   0.01781   0.00990  -2.90605
   D14        2.31732   0.00009  -0.00270   0.02147  -0.00023   2.31709
   D15       -0.88920   0.00001   0.00649   0.01620   0.00820  -0.88100
   D16        3.07662   0.00001   0.00967  -0.00006   0.00897   3.08559
   D17       -0.09018   0.00017   0.00725   0.00622   0.00778  -0.08240
   D18       -0.00871   0.00007   0.00167   0.00442   0.00161  -0.00710
   D19        3.10768   0.00022  -0.00075   0.01070   0.00042   3.10810
   D20       -3.09031   0.00012  -0.00858   0.00702  -0.00740  -3.09771
   D21        0.08349  -0.00013  -0.00666  -0.01017  -0.00750   0.07599
   D22        0.00130   0.00005  -0.00155   0.00286  -0.00097   0.00033
   D23       -3.10808  -0.00021   0.00036  -0.01433  -0.00107  -3.10915
   D24        0.01303  -0.00017  -0.00119  -0.01014  -0.00168   0.01135
   D25       -2.98332  -0.00007  -0.00837  -0.02842  -0.01058  -2.99390
   D26       -3.10510  -0.00030   0.00104  -0.01589  -0.00060  -3.10570
   D27        0.18174  -0.00020  -0.00614  -0.03417  -0.00950   0.17224
   D28        0.00692  -0.00015   0.00085  -0.00940  -0.00007   0.00685
   D29       -3.10510  -0.00034  -0.00094  -0.02145  -0.00352  -3.10862
   D30        3.11623   0.00010  -0.00108   0.00780   0.00002   3.11625
   D31        0.00422  -0.00009  -0.00287  -0.00425  -0.00343   0.00079
   D32       -0.01203   0.00020   0.00019   0.01181   0.00105  -0.01098
   D33        2.97498   0.00069   0.01014   0.03409   0.01243   2.98741
   D34        3.09957   0.00039   0.00211   0.02400   0.00462   3.10419
   D35       -0.19660   0.00088   0.01206   0.04628   0.01600  -0.18060
   D36        1.08840   0.00010  -0.09719   0.02330  -0.09500   0.99340
   D37        3.04205  -0.00033  -0.08347   0.01511  -0.08277   2.95927
   D38       -0.96377  -0.00003  -0.10440   0.03491  -0.10113  -1.06490
   D39       -1.87428  -0.00007  -0.10761  -0.00041  -0.10723  -1.98150
   D40        0.07937  -0.00049  -0.09389  -0.00861  -0.09500  -0.01563
   D41        2.35674  -0.00020  -0.11483   0.01120  -0.11336   2.24338
   D42       -1.03797   0.00002   0.00014  -0.00053   0.00018  -1.03779
   D43        1.06633   0.00000   0.00033  -0.00006   0.00004   1.06637
   D44        3.09768   0.00009   0.00009   0.00059   0.00010   3.09778
   D45       -3.12315  -0.00002   0.00035  -0.00145   0.00005  -3.12310
   D46       -1.01885  -0.00004   0.00054  -0.00098  -0.00010  -1.01894
   D47        1.01251   0.00005   0.00031  -0.00034  -0.00004   1.01247
   D48        1.07698  -0.00006  -0.00052  -0.00217  -0.00013   1.07684
   D49       -3.10191  -0.00007  -0.00033  -0.00170  -0.00028  -3.10219
   D50       -1.07056   0.00002  -0.00057  -0.00106  -0.00022  -1.07077
   D51        1.72232  -0.00022  -0.00400  -0.02489  -0.00722   1.71510
   D52       -1.34824   0.00008  -0.01389  -0.00466  -0.01487  -1.36311
   D53       -0.39107  -0.00019  -0.00476  -0.02518  -0.00744  -0.39851
   D54        2.82155   0.00010  -0.01465  -0.00495  -0.01508   2.80646
   D55       -2.41633  -0.00031  -0.00382  -0.02609  -0.00676  -2.42309
   D56        0.79629  -0.00002  -0.01371  -0.00586  -0.01441   0.78188
   D57       -3.07024   0.00032  -0.00646   0.01089  -0.00477  -3.07501
   D58        0.03324   0.00018  -0.01130   0.01355  -0.00992   0.02332
   D59        0.01019   0.00005   0.00209  -0.00660   0.00186   0.01205
   D60        3.11368  -0.00010  -0.00275  -0.00394  -0.00330   3.11038
   D61        3.07852  -0.00027   0.00534  -0.01165   0.00374   3.08227
   D62       -0.07735  -0.00002   0.00655  -0.00164   0.00619  -0.07116
   D63       -0.00794  -0.00007  -0.00229   0.00396  -0.00213  -0.01006
   D64        3.11938   0.00019  -0.00108   0.01397   0.00032   3.11969
   D65       -0.00885  -0.00001  -0.00117   0.00693  -0.00094  -0.00980
   D66        3.04924  -0.00006   0.00953   0.01301   0.01016   3.05940
   D67       -3.11487   0.00012   0.00328   0.00438   0.00374  -3.11113
   D68       -0.05678   0.00007   0.01397   0.01046   0.01485  -0.04193
   D69        0.00266   0.00007   0.00165   0.00028   0.00162   0.00428
   D70        3.12227   0.00032   0.00281   0.01185   0.00433   3.12660
   D71       -3.12463  -0.00019   0.00045  -0.00973  -0.00082  -3.12545
   D72       -0.00503   0.00007   0.00161   0.00184   0.00189  -0.00314
   D73        0.00368  -0.00003  -0.00031  -0.00432  -0.00043   0.00325
   D74       -3.05034  -0.00006  -0.01215  -0.01075  -0.01231  -3.06265
   D75       -3.11566  -0.00029  -0.00150  -0.01596  -0.00318  -3.11884
   D76        0.11351  -0.00031  -0.01335  -0.02239  -0.01507   0.09844
   D77       -0.77388  -0.00004   0.04382   0.05610   0.04961  -0.72427
   D78       -2.75157   0.00004   0.03028   0.05538   0.03619  -2.71538
   D79        1.39090   0.00090   0.05944   0.05986   0.06574   1.45664
   D80        2.26527  -0.00008   0.05739   0.06341   0.06342   2.32870
   D81        0.28758   0.00000   0.04385   0.06269   0.05000   0.33759
   D82       -1.85313   0.00085   0.07301   0.06717   0.07955  -1.77358
   D83       -1.06104   0.00002   0.00080  -0.00387   0.00034  -1.06070
   D84        3.09150   0.00007  -0.00027  -0.00259  -0.00057   3.09093
   D85        1.06694  -0.00005  -0.00038  -0.00380  -0.00090   1.06604
   D86        1.06648  -0.00003  -0.00044  -0.00508  -0.00083   1.06566
   D87       -1.06416   0.00001  -0.00151  -0.00380  -0.00174  -1.06590
   D88       -3.08872  -0.00010  -0.00163  -0.00501  -0.00207  -3.09079
   D89       -3.13836   0.00001   0.00036  -0.00414  -0.00007  -3.13843
   D90        1.01418   0.00006  -0.00071  -0.00286  -0.00098   1.01320
   D91       -1.01038  -0.00006  -0.00082  -0.00407  -0.00131  -1.01169
   D92        0.03261  -0.00006  -0.00225  -0.00886  -0.00316   0.02944
   D93       -3.11956  -0.00008  -0.00510  -0.00832  -0.00600  -3.12556
   D94        2.16617  -0.00016  -0.00078  -0.01087  -0.00188   2.16429
   D95       -0.98600  -0.00019  -0.00362  -0.01033  -0.00472  -0.99072
   D96       -2.09750   0.00002  -0.00133  -0.00888  -0.00217  -2.09967
   D97        1.03352   0.00000  -0.00418  -0.00834  -0.00501   1.02851
   D98        3.13395  -0.00002  -0.00347   0.00312  -0.00320   3.13075
   D99        0.01730  -0.00023  -0.00111  -0.01388  -0.00245   0.01485
   D100       0.00153   0.00000  -0.00100   0.00264  -0.00072   0.00080
   D101      -3.11512  -0.00021   0.00136  -0.01436   0.00003  -3.11509
   D102      -3.13320   0.00000   0.00297  -0.00383   0.00260  -3.13059
   D103      -0.00125  -0.00003   0.00077  -0.00398   0.00040  -0.00085
   D104       0.00025  -0.00002   0.00079  -0.00342   0.00045   0.00070
   D105       3.13220  -0.00005  -0.00141  -0.00356  -0.00176   3.13044
   D106      -0.00276   0.00003   0.00085  -0.00093   0.00075  -0.00201
   D107       3.08805   0.00009   0.00695   0.00909   0.00819   3.09624
   D108       3.11569   0.00023  -0.00127   0.01489   0.00013   3.11583
   D109      -0.07668   0.00029   0.00482   0.02491   0.00757  -0.06911
   D110      -0.00203   0.00005  -0.00028   0.00299   0.00001  -0.00202
   D111       3.13124  -0.00006  -0.00222  -0.00262  -0.00242   3.12882
   D112      -3.13401   0.00007   0.00192   0.00315   0.00222  -3.13179
   D113      -0.00074  -0.00004  -0.00002  -0.00246  -0.00022  -0.00096
   D114       0.00289  -0.00005  -0.00034  -0.00126  -0.00046   0.00243
   D115      -3.08050  -0.00029  -0.00879  -0.01396  -0.00996  -3.09046
   D116      -3.13021   0.00007   0.00164   0.00447   0.00203  -3.12818
   D117       0.06959  -0.00018  -0.00681  -0.00823  -0.00747   0.06211
   D118      -1.13764   0.00106  -0.03670   0.08195  -0.02763  -1.16527
   D119       0.89245  -0.00072  -0.03046   0.05948  -0.02553   0.86692
   D120       2.88420  -0.00063  -0.04054   0.05177  -0.03538   2.84882
   D121       1.93836   0.00125  -0.02783   0.09568  -0.01737   1.92099
   D122      -2.31473  -0.00053  -0.02159   0.07322  -0.01527  -2.33000
   D123      -0.32299  -0.00044  -0.03167   0.06551  -0.02512  -0.34811
   D124      -1.25814  -0.00031   0.10689   0.15660   0.12185  -1.13629
   D125       2.91452   0.00088   0.10057   0.17894   0.11940   3.03392
   D126       0.92628   0.00096   0.10588   0.18560   0.12425   1.05053
   D127       1.89702  -0.00046   0.08671   0.13943   0.09994   1.99696
   D128      -0.21350   0.00073   0.08039   0.16177   0.09749  -0.11601
   D129      -2.20174   0.00081   0.08569   0.16844   0.10234  -2.09941
         Item               Value     Threshold  Converged?
 Maximum Force            0.003276     0.000450     NO 
 RMS     Force            0.000516     0.000300     NO 
 Maximum Displacement     0.365341     0.001800     NO 
 RMS     Displacement     0.073804     0.001200     NO 
 Predicted change in Energy=-3.924601D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384209   -2.648145    3.075850
      2          6           0       -3.272480   -3.135981    1.603885
      3          6           0       -2.011105   -2.667852    0.934953
      4          6           0       -1.776704   -1.677457    0.001213
      5          7           0       -0.739930   -3.186712    1.238557
      6          6           0        0.209946   -2.527937    0.512350
      7          7           0       -0.388480   -1.586023   -0.254056
      8          6           0       -2.046023    4.208516    2.700644
      9          6           0       -2.182599    4.287341    1.155013
     10          6           0       -1.154515    3.456661    0.441712
     11          6           0       -1.226174    2.191207   -0.107011
     12          7           0        0.182716    3.851411    0.265835
     13          6           0        0.877969    2.851186   -0.351738
     14          7           0        0.044875    1.810074   -0.595375
     15          6           0        5.226608    0.279531    2.435484
     16          6           0        5.696225   -0.169709    1.036735
     17          6           0        4.574303   -0.275095    0.038393
     18          6           0        3.217942   -0.016480    0.136304
     19          7           0        4.769988   -0.684252   -1.289054
     20          6           0        3.574360   -0.668118   -1.954257
     21          7           0        2.594699   -0.266017   -1.115752
     22          1           0       -4.326178   -2.997515    3.511766
     23          1           0       -3.369098   -1.553706    3.132015
     24          1           0       -2.567786   -3.036311    3.698249
     25          1           0       -4.127361   -2.761251    1.031275
     26          1           0       -3.332522   -4.232493    1.569861
     27          1           0       -2.498076   -1.056399   -0.507352
     28          1           0       -0.561112   -3.954023    1.877387
     29          1           0        1.265401   -2.747882    0.532774
     30          1           0       -2.154940    3.176867    3.054359
     31          1           0       -2.827367    4.814128    3.172584
     32          1           0       -1.076760    4.590237    3.045097
     33          1           0       -3.177090    3.934899    0.860142
     34          1           0       -2.114966    5.333861    0.828082
     35          1           0       -2.078892    1.531834   -0.147829
     36          1           0        0.568576    4.747022    0.545250
     37          1           0        1.921750    2.899231   -0.617409
     38          1           0        4.760300    1.271897    2.404808
     39          1           0        4.512809   -0.431722    2.868875
     40          1           0        6.084535    0.340137    3.112763
     41          1           0        6.203593   -1.142533    1.114255
     42          1           0        6.447472    0.539742    0.659787
     43          1           0        2.664360    0.342822    0.989185
     44          1           0        5.661972   -0.942133   -1.697898
     45          1           0        3.452167   -0.929226   -2.992921
     46          8           0       -0.136950    0.054521   -3.515758
     47          1           0        0.011436   -0.623229   -4.203250
     48          1           0       -0.628122    0.827949   -3.870121
     49         42           0        0.512203   -0.076974   -1.398164
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554719   0.000000
     3  C    2.543470   1.502558   0.000000
     4  C    3.602736   2.633096   1.381194   0.000000
     5  N    3.264646   2.559267   1.406157   2.209926   0.000000
     6  C    4.416326   3.699791   2.265224   2.220666   1.365147
     7  N    4.603343   3.764541   2.284078   1.414457   2.216668
     8  C    6.996094   7.526534   7.099530   6.481061   7.650685
     9  C    7.296194   7.516318   6.960787   6.088910   7.612473
    10  C    7.012765   7.021349   6.203765   5.190407   6.703823
    11  C    6.181185   5.957639   5.031129   3.909138   5.564980
    12  N    7.928642   7.909007   6.910960   5.871774   7.164680
    13  C    7.756105   7.543000   6.360983   5.261223   6.450027
    14  N    6.716564   6.348625   5.159533   3.979565   5.380250
    15  C    9.117430   9.197379   7.957585   7.668237   7.003360
    16  C    9.630935   9.463513   8.102717   7.693521   7.111056
    17  C    8.842817   8.497495   7.063760   6.504097   6.177295
    18  C    7.691228   7.349194   5.916971   5.265318   5.189420
    19  N    9.455167   8.891645   7.407031   6.746141   6.558225
    20  C    8.811593   8.101231   6.598780   5.785889   5.928784
    21  N    7.680586   7.075090   5.584589   4.727466   5.019261
    22  H    1.095166   2.183910   3.479684   4.535014   4.250229
    23  H    1.095983   2.201842   2.812924   3.514677   3.628280
    24  H    1.097542   2.211988   2.842790   4.017508   3.068186
    25  H    2.178384   1.095047   2.120505   2.785898   3.420333
    26  H    2.186511   1.098682   2.144143   3.377786   2.815130
    27  H    4.019730   3.062953   2.216792   1.079226   3.267646
    28  H    3.333392   2.845261   2.155202   3.190680   1.014320
    29  H    5.300571   4.678703   3.302067   3.268451   2.170726
    30  H    5.953346   6.573037   6.218786   5.747106   6.767165
    31  H    7.483645   8.115612   7.851961   7.300833   8.491837
    32  H    7.597331   8.160436   7.616138   7.002795   7.991119
    33  H    6.949010   7.110527   6.705329   5.847853   7.536597
    34  H    8.389033   8.583701   8.003101   7.068007   8.640566
    35  H    5.437664   5.126563   4.337554   3.226930   5.097015
    36  H    8.758821   8.832675   7.860470   6.860776   8.070750
    37  H    8.518612   8.266677   6.990679   5.916699   6.896945
    38  H    9.063667   9.197631   7.970824   7.563622   7.175783
    39  H    8.204771   8.338102   7.162527   7.023768   6.151355
    40  H    9.929164  10.095238   8.906753   8.692037   7.907252
    41  H    9.901549   9.695851   8.357034   8.075280   7.239242
    42  H   10.614233  10.434545   9.050520   8.543229   8.116661
    43  H    7.062948   6.908400   5.561211   4.978018   4.910090
    44  H   10.369790   9.774414   8.293741   7.665610   7.392243
    45  H    9.301650   8.439269   6.949702   6.071719   6.369876
    46  O    7.829329   6.798646   5.543700   4.249426   5.785559
    47  H    8.283477   7.128874   5.888318   4.688961   6.062117
    48  H    8.241709   7.257418   6.100985   4.752213   6.498354
    49  Mo   6.466046   5.717835   4.303855   3.123923   4.265045
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.353770   0.000000
     8  C    7.433561   6.712257   0.000000
     9  C    7.251573   6.300853   1.553654   0.000000
    10  C    6.138580   5.147773   2.542213   1.501928   0.000000
    11  C    4.971556   3.871798   3.553114   2.627020   1.381161
    12  N    6.384168   5.492016   3.320105   2.564252   1.405327
    13  C    5.488886   4.615437   4.439495   3.701340   2.264322
    14  N    4.480250   3.440606   4.581279   3.763290   2.285899
    15  C    6.061948   6.499472   8.270332   8.520476   7.401892
    16  C    5.994620   6.379320   9.048749   9.052909   7.774139
    17  C    4.934323   5.141329   8.427281   8.229119   6.848943
    18  C    3.936606   3.952483   7.220509   6.980436   5.592348
    19  N    5.238150   5.337996   9.290580   8.889808   7.432527
    20  C    4.567533   4.408779   8.777151   8.207724   6.716899
    21  N    3.667976   3.374061   7.491504   6.979400   5.508233
    22  H    5.458335   5.628427   7.601573   7.950996   7.819275
    23  H    4.541071   4.511164   5.927885   6.279662   6.102941
    24  H    4.257252   4.740614   7.331778   7.762235   7.400071
    25  H    4.374466   4.124618   7.463003   7.313006   6.917213
    26  H    4.070985   4.358654   8.613036   8.607090   8.070906
    27  H    3.246321   2.189761   6.181822   5.605225   4.803498
    28  H    2.119334   3.190654   8.337251   8.430369   7.571758
    29  H    1.078322   2.168950   8.003541   7.859406   6.660379
    30  H    6.678269   6.062269   1.096028   2.200325   2.811593
    31  H    8.379023   7.658457   1.095441   2.182618   3.478335
    32  H    7.664126   7.035931   1.097192   2.210666   2.840537
    33  H    7.304877   6.284772   2.177527   1.095525   2.120048
    34  H    8.204436   7.213638   2.185782   1.098482   2.143742
    35  H    4.707054   3.548212   3.908902   3.049750   2.215174
    36  H    7.283868   6.454635   3.431011   2.855185   2.155178
    37  H    5.801791   5.058329   5.335441   4.681241   3.300890
    38  H    6.223011   6.461208   7.418712   7.671945   6.603936
    39  H    5.334975   5.925179   8.036068   8.368714   7.288978
    40  H    7.035538   7.546223   9.013333   9.367962   8.321723
    41  H    6.181055   6.747176   9.960247   9.990667   8.703255
    42  H    6.952635   7.216941   9.474411   9.421671   8.145316
    43  H    3.806938   3.819152   6.329327   6.251379   4.957773
    44  H    6.092993   6.253579  10.261070   9.850067   8.389983
    45  H    5.035354   4.762702   9.436269   8.727458   7.228708
    46  O    4.797404   3.659693   7.716469   6.627032   5.317101
    47  H    5.089617   4.084488   8.674253   7.592001   6.291313
    48  H    5.583045   4.354379   7.524203   6.295695   5.077315
    49  Mo   3.122282   2.097008   6.458342   5.729566   4.318527
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209132   0.000000
    13  C    2.218757   1.365732   0.000000
    14  N    1.413976   2.219851   1.355477   0.000000
    15  C    7.194247   6.550310   5.769981   6.195081   0.000000
    16  C    7.402817   6.867495   5.853995   6.206535   1.542353
    17  C    6.304706   6.030408   4.856822   5.026461   2.545419
    18  C    4.968224   4.918328   3.733251   3.733631   3.067343
    19  N    6.754218   6.635736   5.340946   5.387908   3.874217
    20  C    5.884997   6.071096   4.714244   4.521644   4.785163
    21  N    4.653448   4.967863   3.639758   3.329046   4.453746
    22  H    7.044743   8.818956   8.730241   7.686847  10.156433
    23  H    5.395163   7.074296   7.041107   6.071545   8.816580
    24  H    6.603549   8.172358   7.933363   6.982023   8.563992
    25  H    5.851446   7.930319   7.646274   6.399262   9.935537
    26  H    6.965093   8.911054   8.461636   7.253115   9.714236
    27  H    3.510691   5.645446   5.166344   3.832886   8.373514
    28  H    6.491840   8.004697   7.304165   6.301316   7.192507
    29  H    5.568831   6.692842   5.681728   4.851533   5.336356
    30  H    3.439243   3.700745   4.572319   4.475250   7.953918
    31  H    4.494360   4.293788   5.477545   5.609958   9.272131
    32  H    3.964020   3.139496   4.287628   4.715973   7.660696
    33  H    2.789609   3.412985   4.368820   4.124860   9.298686
    34  H    3.397149   2.791616   4.063657   4.371295   9.056970
    35  H    1.078688   3.265950   3.244272   2.188173   7.849338
    36  H    3.190417   1.014436   2.120025   3.193893   6.725231
    37  H    3.266685   2.170486   1.078132   2.170117   5.206253
    38  H    6.556847   5.673040   5.016493   5.614799   1.096893
    39  H    6.976502   6.623500   5.861902   6.081867   1.096913
    40  H    8.199993   7.434078   6.739174   7.237990   1.094723
    41  H    8.234486   7.868307   6.816246   7.040634   2.173111
    42  H    7.886708   7.097149   6.114354   6.646986   2.170558
    43  H    4.444595   4.357980   3.358743   3.394901   2.942942
    44  H    7.732742   7.540329   6.252048   6.351534   4.332072
    45  H    6.320795   6.645546   5.281463   4.986143   5.837577
    46  O    4.167900   5.368334   4.343088   3.412281   8.014715
    47  H    5.121709   6.326489   5.258953   4.351879   8.490335
    48  H    4.046868   5.186995   4.329066   3.484460   8.622024
    49  Mo   3.135870   4.278980   3.130961   2.103287   6.086836
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505491   0.000000
    18  C    2.641239   1.384263   0.000000
    19  N    2.555770   1.402789   2.210524   0.000000
    20  C    3.700913   2.263848   2.218584   1.368314   0.000000
    21  N    3.776499   2.291499   1.420685   2.221900   1.350745
    22  H   10.703776   9.934508   8.786015  10.542262   9.885444
    23  H    9.406685   8.619916   7.397732   9.303038   8.652517
    24  H    9.143026   8.486948   7.435151   9.178687   8.676700
    25  H   10.159673   9.104160   7.892288   9.426594   8.521216
    26  H    9.915075   8.973531   7.920759   9.295917   8.534003
    27  H    8.385522   7.136302   5.845389   7.319447   6.254500
    28  H    7.360841   6.579429   5.728600   7.009877   6.525396
    29  H    5.151034   4.160279   3.380853   4.456429   3.980206
    30  H    8.769901   8.142162   6.897852   9.040360   8.526138
    31  H   10.102084   9.513573   8.312612  10.385481   9.865173
    32  H    8.518446   8.040288   6.937389   8.988301   8.618396
    33  H    9.778277   8.859086   7.552070   9.439897   8.642378
    34  H    9.557590   8.765290   7.585816   9.386296   8.725457
    35  H    8.046794   6.896715   5.525799   7.288388   6.329474
    36  H    7.120997   6.443944   5.466016   7.107411   6.678774
    37  H    5.138214   4.188372   3.278653   4.626545   4.152621
    38  H    2.196772   2.833320   3.030659   4.179860   4.916458
    39  H    2.196784   2.835479   3.052221   4.173521   4.919265
    40  H    2.172698   3.480095   4.147751   4.706739   5.743888
    41  H    1.099917   2.136472   3.337439   2.835690   4.068624
    42  H    1.099902   2.135148   3.318627   2.847823   4.067791
    43  H    3.075249   2.221196   1.078405   3.267863   3.242523
    44  H    2.841836   2.154686   3.192870   1.014540   2.121067
    45  H    4.674483   3.297869   3.268029   2.167909   1.077928
    46  O    7.402797   5.910714   4.959626   5.438938   4.090760
    47  H    7.744672   6.239590   5.429692   5.580330   4.213599
    48  H    8.066594   6.599880   5.617536   6.171569   4.854855
    49  Mo   5.728125   4.313189   3.111153   4.302259   3.167886
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.762051   0.000000
    23  H    7.434281   1.773357   0.000000
    24  H    7.582901   1.768678   1.777874   0.000000
    25  H    7.484785   2.499637   2.538944   3.101723   0.000000
    26  H    7.620853   2.506694   3.101219   2.558458   1.756815
    27  H    5.189528   4.823194   3.775048   4.648870   2.815753
    28  H    5.702579   4.214478   3.901332   2.860852   3.854445
    29  H    3.262565   6.340541   5.446163   4.979633   5.415770
    30  H    7.197385   6.560982   4.884520   6.260081   6.576059
    31  H    8.578840   7.961359   6.390965   7.872299   7.978819
    32  H    7.373973   8.267435   6.558232   7.798333   8.210117
    33  H    7.407118   7.510651   5.943321   7.551415   6.765407
    34  H    7.570870   9.027926   7.370179   8.860174   8.343972
    35  H    5.100156   6.241629   4.684289   5.991601   4.900723
    36  H    5.656383   9.629989   7.867389   8.964287   8.869172
    37  H    3.274141   9.531962   7.866378   8.602993   8.446950
    38  H    4.410142  10.100363   8.637128   8.598517   9.856136
    39  H    4.425366   9.226283   7.965711   7.589899   9.135427
    40  H    5.516042  10.939930   9.641483   9.306227  10.873547
    41  H    4.331897  10.957422   9.791672   9.338121  10.457330
    42  H    4.318061  11.692627  10.337287  10.163429  11.084298
    43  H    2.192327   8.147937   6.677661   6.792121   7.467564
    44  H    3.194400  11.451128  10.259742  10.061456  10.324177
    45  H    2.167685  10.348498   9.188823   9.243992   8.774948
    46  O    3.650298   8.732162   7.564791   8.216088   6.672890
    47  H    4.041471   9.163711   8.130185   8.655001   7.007213
    48  H    4.378343   9.099563   7.887658   8.716366   7.010757
    49  Mo   2.110043   7.486448   6.145548   6.649619   5.884987
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.885703   0.000000
    28  H    2.802290   4.223154   0.000000
    29  H    4.941712   4.255201   2.568834   0.000000
    30  H    7.647813   5.542929   7.401023   7.291075   0.000000
    31  H    9.201372   6.936385   9.148438   8.994629   1.773911
    32  H    9.225256   6.820889   8.639086   8.102190   1.777688
    33  H    8.199643   5.219594   8.373363   8.031343   2.536531
    34  H    9.672012   6.539540   9.475246   8.765196   3.100086
    35  H    6.144063   2.646492   6.041504   5.473892   3.600823
    36  H    9.843784   6.647708   8.874625   7.527238   4.022257
    37  H    9.124309   5.932451   7.704265   5.800311   5.493484
    38  H    9.822893   8.160004   7.477021   5.646013   7.202178
    39  H    8.813769   7.806512   6.255744   4.622513   7.583877
    40  H   10.581610   9.418957   8.008158   6.278237   8.714321
    41  H   10.034586   8.851896   7.365330   5.225036   9.606575
    42  H   10.920200   9.161480   8.414079   6.138279   9.310741
    43  H    7.565268   5.554114   5.445681   3.423135   5.960067
    44  H   10.119568   8.247232   7.783375   5.250378  10.032658
    45  H    8.818308   6.449776   6.998264   4.529899   9.212450
    46  O    7.379275   3.982407   6.733078   5.119635   7.549024
    47  H    7.585358   4.488313   6.956733   5.340085   8.473890
    48  H    7.906660   4.284357   7.477004   5.979757   7.469740
    49  Mo   6.392137   3.288555   5.187749   3.380767   6.125855
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769465   0.000000
    33  H    2.498546   3.100787   0.000000
    34  H    2.504861   2.558516   1.756767   0.000000
    35  H    4.728511   4.533528   2.827856   3.925445   0.000000
    36  H    4.294160   2.996822   3.845609   2.761479   4.222189
    37  H    6.370635   5.026382   5.408691   4.930715   4.253871
    38  H    8.408899   6.744822   8.513503   8.139711   7.304662
    39  H    9.027146   7.516276   9.068458   9.018546   7.510432
    40  H    9.972070   8.327789  10.186968   9.868579   8.870916
    41  H   11.012573   9.465534  10.669681  10.546279   8.794581
    42  H   10.516995   8.871881  10.207812   9.814645   8.621797
    43  H    7.410727   6.021900   6.858731   6.912190   5.020457
    44  H   11.354515   9.925403  10.414318  10.307737   8.273102
    45  H   10.508668   9.350577   9.080355   9.209738   6.689094
    46  O    8.638641   8.031237   6.591532   7.117087   4.158910
    47  H    9.593049   8.994606   7.522046   8.082253   5.045811
    48  H    8.386059   7.885197   6.206913   6.677354   4.056556
    49  Mo   7.481133   6.637035   5.899657   6.413683   3.296267
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.568500   0.000000
    38  H    5.753695   4.454141   0.000000
    39  H    6.911989   5.473847   1.782955   0.000000
    40  H    7.512560   6.147513   1.767194   1.767928   0.000000
    41  H    8.170927   6.137483   3.094849   2.538246   2.491289
    42  H    7.230197   5.261233   2.535291   3.093014   2.487701
    43  H    4.897588   3.109315   2.694464   2.747712   4.025816
    44  H    7.958699   5.469259   4.748383   4.736720   4.996522
    45  H    7.283786   4.758393   5.974247   5.977718   6.769048
    46  O    6.245728   4.553136   7.779342   7.913294   9.095369
    47  H    7.190150   5.377293   8.355217   8.385343   9.556916
    48  H    6.023846   4.623007   8.282930   8.569132   9.698371
    49  Mo   5.201056   3.384405   5.859043   5.859891   7.181458
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759565   0.000000
    43  H    3.840325   3.802529   0.000000
    44  H    2.870840   2.893379   4.225779   0.000000
    45  H    4.948206   4.946917   4.253929   2.561345   0.000000
    46  O    7.941816   7.811865   5.312717   6.158363   3.758041
    47  H    8.178530   8.150104   5.910384   6.189268   3.660213
    48  H    8.683268   8.406377   5.889706   6.886003   4.528345
    49  Mo   6.311861   6.312125   3.241519   5.230532   3.451517
                   46         47         48         49
    46  O    0.000000
    47  H    0.976734   0.000000
    48  H    0.982352   1.620472   0.000000
    49  Mo   2.218759   2.901322   2.868763   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.509705   -2.805981    2.117435
      2          6           0       -4.051923   -3.298523    0.715655
      3          6           0       -2.674331   -2.817891    0.356610
      4          6           0       -2.239032   -1.828603   -0.503344
      5          7           0       -1.503706   -3.320015    0.952251
      6          6           0       -0.417661   -2.652772    0.463458
      7          7           0       -0.830661   -1.721379   -0.427963
      8          6           0       -3.195284    4.064808    2.018050
      9          6           0       -2.967854    4.135560    0.482762
     10          6           0       -1.792642    3.314473    0.035012
     11          6           0       -1.720414    2.045978   -0.506568
     12          7           0       -0.455684    3.724698    0.173595
     13          6           0        0.375400    2.730437   -0.257643
     14          7           0       -0.366393    1.678285   -0.681951
     15          6           0        3.980203    0.223351    3.485698
     16          6           0        4.768426   -0.225950    2.238426
     17          6           0        3.911978   -0.349089    1.006420
     18          6           0        2.567553   -0.106558    0.783074
     19          7           0        4.416775   -0.761341   -0.235773
     20          6           0        3.409525   -0.762483   -1.161909
     21          7           0        2.256789   -0.368833   -0.578169
     22          1           0       -5.523601   -3.164952    2.323692
     23          1           0       -4.519995   -1.711216    2.168057
     24          1           0       -3.857112   -3.181621    2.915943
     25          1           0       -4.753393   -2.936578   -0.043333
     26          1           0       -4.090468   -4.395815    0.676081
     27          1           0       -2.828326   -1.218464   -1.170571
     28          1           0       -1.470768   -4.082443    1.620430
     29          1           0        0.606139   -2.859799    0.731324
     30          1           0       -3.372631    3.033388    2.343623
     31          1           0       -4.071775    4.662839    2.290289
     32          1           0       -2.337502    4.459694    2.576714
     33          1           0       -3.862064    3.769849   -0.033786
     34          1           0       -2.837064    5.181459    0.173487
     35          1           0       -2.532805    1.376136   -0.740877
     36          1           0       -0.155505    4.626079    0.529241
     37          1           0        1.451780    2.790049   -0.272521
     38          1           0        3.523237    1.209846    3.340152
     39          1           0        3.192661   -0.494714    3.745274
     40          1           0        4.655464    0.297177    4.344179
     41          1           0        5.254159   -1.192212    2.438974
     42          1           0        5.579212    0.491002    2.042488
     43          1           0        1.826187    0.249529    1.480595
     44          1           0        5.382329   -1.010065   -0.423213
     45          1           0        3.536190   -1.029359   -2.198568
     46          8           0        0.158077   -0.091440   -3.551910
     47          1           0        0.470298   -0.770183   -4.181065
     48          1           0       -0.245075    0.674492   -4.016488
     49         42           0        0.295965   -0.206263   -1.340419
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1881918      0.1489884      0.1183362
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2051.4432479828 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12983 LenP2D=   51016.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.64D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000900    0.001514   -0.001115 Ang=   0.24 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92384534     A.U. after   17 cycles
            NFock= 17  Conv=0.75D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12983 LenP2D=   51016.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000010511    0.000380549    0.000619262
      3        6           0.000193031   -0.001126080    0.000202186
      4        6          -0.000169306   -0.000905886    0.000185654
      5        7          -0.000151867   -0.000755793   -0.000772798
      6        6          -0.000157371   -0.000838918   -0.000557342
      7        7          -0.001606897    0.003718996    0.001174012
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000140147    0.000253254    0.000491875
     10        6           0.000653443    0.001720446   -0.001064749
     11        6           0.000252466   -0.001246294    0.000644177
     12        7          -0.001285014    0.000398958    0.000239205
     13        6          -0.000624450   -0.000267653   -0.000917389
     14        7          -0.000324551   -0.000328066    0.001174896
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000307610    0.000021105   -0.000342446
     17        6           0.000007606    0.000008347    0.000549991
     18        6           0.001126793    0.000601781   -0.001109074
     19        7          -0.000749539   -0.000004662   -0.000798781
     20        6           0.000759047   -0.000491317   -0.001515826
     21        7          -0.001317044    0.001187373    0.004150552
     22        1           0.000088052   -0.000014318   -0.000124865
     23        1           0.000056795    0.000137674   -0.000005102
     24        1          -0.000085421    0.000100819   -0.000001903
     25        1          -0.000124267   -0.000004194   -0.000262261
     26        1           0.000159829    0.000154412    0.000162048
     27        1           0.000068413   -0.000107292    0.000703958
     28        1          -0.000003729    0.000115493    0.000303471
     29        1          -0.000273294    0.000646353    0.001010070
     30        1           0.000028571   -0.000107007    0.000073548
     31        1           0.000150164   -0.000142253    0.000006869
     32        1           0.000032269   -0.000057189   -0.000048199
     33        1          -0.000021709    0.000065137   -0.000031196
     34        1           0.000106152   -0.000054944    0.000185069
     35        1           0.000260968    0.000424966   -0.000065348
     36        1          -0.000020085   -0.000018551    0.000236376
     37        1          -0.000033960    0.000084029    0.000744180
     38        1          -0.000028322    0.000162264   -0.000080487
     39        1          -0.000054751   -0.000086913   -0.000001287
     40        1          -0.000172621   -0.000007991   -0.000102665
     41        1          -0.000156699    0.000085282    0.000177003
     42        1          -0.000005855   -0.000063206   -0.000010356
     43        1          -0.000036093   -0.000697451   -0.000008752
     44        1           0.000157949    0.000058988    0.000073080
     45        1           0.000083025   -0.000010218   -0.000035271
     46        8          -0.000483779    0.004317130    0.003302952
     47        1          -0.000952841   -0.000094088   -0.000829393
     48        1           0.002780545   -0.003982305    0.001575659
     49       42           0.001810709   -0.003048925   -0.009595880
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009595880 RMS     0.001247114

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005094010 RMS     0.000628715
 Search for a local minimum.
 Step number   6 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6
 DE= -3.63D-04 DEPred=-3.92D-04 R= 9.25D-01
 TightC=F SS=  1.41D+00  RLast= 4.06D-01 DXNew= 3.0514D+00 1.2172D+00
 Trust test= 9.25D-01 RLast= 4.06D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00201   0.00230   0.00230   0.00230   0.00260
     Eigenvalues ---    0.00282   0.00418   0.00539   0.00746   0.00780
     Eigenvalues ---    0.00895   0.01220   0.01390   0.01395   0.01413
     Eigenvalues ---    0.01434   0.01471   0.01834   0.01858   0.01863
     Eigenvalues ---    0.01891   0.01907   0.01934   0.02003   0.02119
     Eigenvalues ---    0.02123   0.02152   0.02259   0.02279   0.02286
     Eigenvalues ---    0.03552   0.03879   0.04040   0.04200   0.04871
     Eigenvalues ---    0.05298   0.05326   0.05332   0.05341   0.05354
     Eigenvalues ---    0.05406   0.05556   0.05563   0.05568   0.06566
     Eigenvalues ---    0.07321   0.09413   0.09421   0.09502   0.11837
     Eigenvalues ---    0.12826   0.12866   0.12948   0.14284   0.14485
     Eigenvalues ---    0.14646   0.15447   0.15788   0.15984   0.15987
     Eigenvalues ---    0.15994   0.15995   0.15997   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16016
     Eigenvalues ---    0.16048   0.17301   0.20387   0.20773   0.22128
     Eigenvalues ---    0.22472   0.22754   0.22778   0.22838   0.23234
     Eigenvalues ---    0.23567   0.23731   0.24035   0.24709   0.24925
     Eigenvalues ---    0.24996   0.27372   0.27428   0.28011   0.31789
     Eigenvalues ---    0.31996   0.32136   0.33709   0.33717   0.33760
     Eigenvalues ---    0.33783   0.33843   0.33906   0.34022   0.34023
     Eigenvalues ---    0.34088   0.34095   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34256   0.34392   0.35716   0.36003   0.36195
     Eigenvalues ---    0.36317   0.36345   0.36359   0.39167   0.39742
     Eigenvalues ---    0.40239   0.42788   0.42840   0.43073   0.45292
     Eigenvalues ---    0.45391   0.45424   0.45570   0.45583   0.45600
     Eigenvalues ---    0.49399   0.49595   0.49822   0.53075   0.54202
     Eigenvalues ---    0.54375   0.54839   0.614631000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-2.39685605D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    3.86894   -4.12856    1.25961
 Iteration  1 RMS(Cart)=  0.08105427 RMS(Int)=  0.00250841
 Iteration  2 RMS(Cart)=  0.00311190 RMS(Int)=  0.00120835
 New curvilinear step failed, DQL= 1.10D-04 SP=-4.83D-02.
 ITry= 1 IFail=1 DXMaxC= 3.11D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07613688 RMS(Int)=  0.00224983
 Iteration  2 RMS(Cart)=  0.00271080 RMS(Int)=  0.00121486
 New curvilinear step failed, DQL= 7.65D-05 SP=-7.29D-02.
 ITry= 2 IFail=1 DXMaxC= 2.96D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07123336 RMS(Int)=  0.00202359
 Iteration  2 RMS(Cart)=  0.00234066 RMS(Int)=  0.00122123
 New curvilinear step failed, DQL= 5.16D-05 SP=-1.03D-01.
 ITry= 3 IFail=1 DXMaxC= 2.81D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06634586 RMS(Int)=  0.00183041
 Iteration  2 RMS(Cart)=  0.00200130 RMS(Int)=  0.00122741
 New curvilinear step failed, DQL= 3.39D-05 SP=-1.44D-01.
 ITry= 4 IFail=1 DXMaxC= 2.66D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06147725 RMS(Int)=  0.00167043
 Iteration  2 RMS(Cart)=  0.00169246 RMS(Int)=  0.00123332
 New curvilinear step failed, DQL= 2.19D-05 SP=-1.97D-01.
 ITry= 5 IFail=1 DXMaxC= 2.51D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05663147 RMS(Int)=  0.00154298
 Iteration  2 RMS(Cart)=  0.00141395 RMS(Int)=  0.00123891
 New curvilinear step failed, DQL= 1.42D-05 SP=-2.61D-01.
 ITry= 6 IFail=1 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05181397 RMS(Int)=  0.00144608
 Iteration  2 RMS(Cart)=  0.00116525 RMS(Int)=  0.00124415
 New curvilinear step failed, DQL= 9.59D-06 SP=-3.26D-01.
 ITry= 7 IFail=1 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04703275 RMS(Int)=  0.00137651
 Iteration  2 RMS(Cart)=  0.00094581 RMS(Int)=  0.00124901
 New curvilinear step failed, DQL= 6.85D-06 SP=-3.77D-01.
 ITry= 8 IFail=1 DXMaxC= 2.06D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04229947 RMS(Int)=  0.00132978
 Iteration  2 RMS(Cart)=  0.00075471 RMS(Int)=  0.00125344
 New curvilinear step failed, DQL= 5.09D-06 SP=-4.07D-01.
 ITry= 9 IFail=1 DXMaxC= 1.91D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03763162 RMS(Int)=  0.00130079
 Iteration  2 RMS(Cart)=  0.00059068 RMS(Int)=  0.00125744
 New curvilinear step failed, DQL= 3.80D-06 SP=-4.25D-01.
 ITry=10 IFail=1 DXMaxC= 1.76D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01625354 RMS(Int)=  0.02168046 XScale=  5.00326186
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01625160 RMS(Int)=  0.01628360 XScale=  2.50141575
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01624599 RMS(Int)=  0.01091432 XScale=  1.66758217
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01623817 RMS(Int)=  0.00561976 XScale=  1.25028952
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01624169 RMS(Int)=  0.00139103 XScale=  0.99853843
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00324834 RMS(Int)=  0.00456524 XScale=  1.19036856
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00324779 RMS(Int)=  0.00352642 XScale=  1.13588288
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00324725 RMS(Int)=  0.00252351 XScale=  1.08613816
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00324709 RMS(Int)=  0.00162821 XScale=  1.04059946
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00325141 RMS(Int)=  0.00115273 XScale=  0.99905198
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00025918 RMS(Int)=  0.00113909 XScale=  1.00023414
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000577 RMS(Int)=  0.00113899 XScale=  1.00038713
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00000578 RMS(Int)=  0.00113892 XScale=  1.00053983
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00000579 RMS(Int)=  0.00113886 XScale=  1.00069178
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00000581 RMS(Int)=  0.00113883 XScale=  1.00084194
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00000587 RMS(Int)=  0.00113882 XScale=  1.00098645
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00000082 RMS(Int)=  0.00113882 XScale=  1.00097677
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000003 RMS(Int)=  0.00113882 XScale=  1.00097597
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00009605 RMS(Int)=  0.00013743 XScale=  5.05821939
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00009605 RMS(Int)=  0.00010454 XScale=  2.52934987
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00009606 RMS(Int)=  0.00007242 XScale=  1.68640027
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00009610 RMS(Int)=  0.00004282 XScale=  1.26492939
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00009623 RMS(Int)=  0.00002635 XScale=  1.01204121
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000276 RMS(Int)=  0.00002634 XScale=  1.01206653
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00011   0.00000   0.00000   0.00002  -6.39521
    Y1       -5.00427   0.00033   0.00004   0.00000   0.00007  -5.00420
    Z1        5.81251   0.00018   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00021   0.00001   0.00000   0.00002  -3.86641
    Y8        7.95294  -0.00017  -0.00005   0.00000  -0.00009   7.95286
    Z8        5.10348  -0.00004   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00008  -0.00001   0.00000  -0.00003   9.87683
   Y15        0.52824   0.00002   0.00001   0.00000   0.00002   0.52825
   Z15        4.60240  -0.00044   0.00000   0.00000   0.00000   4.60240
    R1        2.93799  -0.00033   0.00055  -0.00129  -0.00119   2.93680
    R2        2.06956  -0.00012   0.00097  -0.00118  -0.00021   2.06935
    R3        2.07111   0.00014  -0.00183   0.00215   0.00032   2.07143
    R4        2.07405  -0.00010   0.00034  -0.00039  -0.00005   2.07401
    R5        2.83942  -0.00004  -0.00099  -0.00025  -0.00020   2.83922
    R6        2.06934   0.00023   0.00024   0.00036   0.00060   2.06994
    R7        2.07621  -0.00017  -0.00012  -0.00021  -0.00033   2.07588
    R8        2.61008   0.00051  -0.00136   0.00311   0.00344   2.61352
    R9        2.65725  -0.00070   0.00012  -0.00296  -0.00335   2.65391
   R10        2.67294   0.00080  -0.00049   0.00095   0.00166   2.67460
   R11        2.03944  -0.00044  -0.00023  -0.00172  -0.00194   2.03750
   R12        2.57975  -0.00002   0.00057  -0.00129  -0.00118   2.57857
   R13        1.91679   0.00010   0.00010  -0.00010   0.00000   1.91679
   R14        2.55826   0.00089   0.00021   0.00138   0.00179   2.56004
   R15        2.03773  -0.00038  -0.00027  -0.00107  -0.00134   2.03639
   R16        3.96277   0.00140   0.00070   0.01517   0.01750   3.98027
   R17        2.93598   0.00008   0.00041   0.00043   0.00064   2.93663
   R18        2.07119   0.00012  -0.00197   0.00231   0.00034   2.07153
   R19        2.07008  -0.00018   0.00109  -0.00145  -0.00036   2.06972
   R20        2.07339  -0.00001   0.00065  -0.00071  -0.00006   2.07334
   R21        2.83823   0.00026  -0.00092   0.00255   0.00278   2.84101
   R22        2.07024   0.00001   0.00000   0.00001   0.00002   2.07026
   R23        2.07583  -0.00010  -0.00007  -0.00032  -0.00039   2.07544
   R24        2.61002   0.00131  -0.00146   0.00476   0.00559   2.61560
   R25        2.65568  -0.00152  -0.00033  -0.00367  -0.00464   2.65104
   R26        2.67203   0.00041  -0.00119   0.00197   0.00224   2.67427
   R27        2.03842  -0.00046  -0.00028  -0.00186  -0.00214   2.03628
   R28        2.58086   0.00055   0.00112   0.00017   0.00051   2.58137
   R29        1.91701   0.00004   0.00001   0.00002   0.00003   1.91703
   R30        2.56148   0.00011  -0.00022   0.00043   0.00032   2.56180
   R31        2.03737  -0.00021  -0.00020  -0.00024  -0.00044   2.03693
   R32        3.97464   0.00165   0.00131   0.01332   0.01647   3.99110
   R33        2.91463   0.00034   0.00094  -0.00024   0.00045   2.91507
   R34        2.07283   0.00016  -0.00030   0.00068   0.00038   2.07321
   R35        2.07286   0.00009  -0.00017   0.00057   0.00040   2.07327
   R36        2.06873  -0.00020   0.00025  -0.00072  -0.00047   2.06825
   R37        2.84497  -0.00008  -0.00036  -0.00102  -0.00099   2.84398
   R38        2.07854  -0.00014  -0.00012  -0.00028  -0.00040   2.07814
   R39        2.07851  -0.00004  -0.00004   0.00000  -0.00004   2.07847
   R40        2.61588  -0.00045  -0.00111  -0.00108  -0.00126   2.61461
   R41        2.65089   0.00059   0.00059   0.00116   0.00149   2.65237
   R42        2.68471  -0.00073  -0.00110  -0.00267  -0.00313   2.68158
   R43        2.03789  -0.00022  -0.00019  -0.00050  -0.00069   2.03720
   R44        2.58574  -0.00032   0.00040  -0.00121  -0.00130   2.58444
   R45        1.91720   0.00009   0.00005   0.00014   0.00019   1.91739
   R46        2.55254   0.00151   0.00074   0.00226   0.00294   2.55548
   R47        2.03699   0.00003   0.00002   0.00011   0.00013   2.03712
   R48        3.98740  -0.00004  -0.00035  -0.00346  -0.00324   3.98416
   R49        1.84576   0.00050   0.00050  -0.00020   0.00030   1.84606
   R50        1.85638  -0.00509  -0.00076  -0.00120  -0.00196   1.85442
   R51        4.19285  -0.00424  -0.00952  -0.00109  -0.01061   4.18224
    A1        1.91619  -0.00014  -0.00113   0.00064  -0.00048   1.91570
    A2        1.93999  -0.00003   0.00068  -0.00112  -0.00044   1.93954
    A3        1.95246   0.00014  -0.00030   0.00131   0.00101   1.95347
    A4        1.88601   0.00008   0.00076  -0.00056   0.00020   1.88621
    A5        1.87682   0.00001  -0.00090   0.00074  -0.00015   1.87666
    A6        1.89005  -0.00006   0.00090  -0.00104  -0.00013   1.88991
    A7        1.96500   0.00032  -0.00251   0.00070   0.00088   1.96587
    A8        1.90879  -0.00004   0.00002   0.00144   0.00134   1.91013
    A9        1.91617  -0.00010   0.00175  -0.00203  -0.00164   1.91453
   A10        1.89226  -0.00015   0.00055  -0.00096  -0.00125   1.89101
   A11        1.92094  -0.00012   0.00047   0.00000  -0.00031   1.92063
   A12        1.85737   0.00007  -0.00023   0.00089   0.00103   1.85840
   A13        2.30076  -0.00037  -0.00247   0.00128   0.00081   2.30157
   A14        2.15055   0.00032   0.00189  -0.00109  -0.00070   2.14985
   A15        1.83085   0.00004   0.00015  -0.00051  -0.00059   1.83026
   A16        1.91232   0.00055   0.00084   0.00172   0.00247   1.91478
   A17        2.23671  -0.00063  -0.00133  -0.00029  -0.00160   2.23511
   A18        2.13386   0.00009   0.00056  -0.00133  -0.00074   2.13312
   A19        1.91356  -0.00013  -0.00063  -0.00061  -0.00099   1.91257
   A20        2.18277   0.00002   0.00031  -0.00009   0.00003   2.18280
   A21        2.18636   0.00012   0.00049   0.00108   0.00136   2.18772
   A22        1.90640   0.00091   0.00029   0.00383   0.00502   1.91142
   A23        2.18040  -0.00072  -0.00063  -0.00332  -0.00452   2.17588
   A24        2.19606  -0.00018   0.00044  -0.00013  -0.00020   2.19586
   A25        1.86158  -0.00136  -0.00063  -0.00456  -0.00602   1.85556
   A26        2.17308   0.00290  -0.00087   0.01523   0.01824   2.19132
   A27        2.23916  -0.00151   0.00152  -0.00772  -0.00902   2.23014
   A28        1.93915   0.00004   0.00105  -0.00161  -0.00056   1.93859
   A29        1.91542   0.00016  -0.00039   0.00214   0.00175   1.91717
   A30        1.95231  -0.00010  -0.00075  -0.00006  -0.00081   1.95150
   A31        1.88647  -0.00007   0.00052  -0.00051   0.00000   1.88647
   A32        1.89014  -0.00002   0.00069  -0.00101  -0.00032   1.88982
   A33        1.87812   0.00000  -0.00114   0.00108  -0.00005   1.87807
   A34        1.96518  -0.00039  -0.00358   0.00284   0.00196   1.96714
   A35        1.90842   0.00007  -0.00015   0.00018   0.00002   1.90845
   A36        1.91666   0.00006   0.00207  -0.00298  -0.00240   1.91426
   A37        1.89191   0.00016   0.00114  -0.00073  -0.00043   1.89148
   A38        1.92135   0.00014   0.00085   0.00021   0.00023   1.92159
   A39        1.85696  -0.00002  -0.00016   0.00037   0.00056   1.85752
   A40        2.29150   0.00058  -0.00214   0.00324   0.00393   2.29543
   A41        2.15967  -0.00054   0.00149  -0.00276  -0.00368   2.15598
   A42        1.83073  -0.00005  -0.00001  -0.00092  -0.00112   1.82961
   A43        1.91510   0.00025   0.00091   0.00150   0.00197   1.91707
   A44        2.23459  -0.00024  -0.00055  -0.00234  -0.00257   2.23202
   A45        2.13267  -0.00001  -0.00047   0.00087   0.00069   2.13336
   A46        1.91269   0.00005  -0.00045  -0.00002  -0.00009   1.91260
   A47        2.18396  -0.00012   0.00005  -0.00027  -0.00043   2.18353
   A48        2.18646   0.00007   0.00043   0.00038   0.00059   2.18705
   A49        1.90807   0.00066  -0.00025   0.00362   0.00438   1.91245
   A50        2.17930  -0.00070  -0.00056  -0.00368  -0.00483   2.17447
   A51        2.19564   0.00004   0.00088   0.00031   0.00063   2.19627
   A52        1.85811  -0.00091  -0.00022  -0.00420  -0.00513   1.85298
   A53        2.18144   0.00071  -0.00530   0.00856   0.00880   2.19024
   A54        2.24101   0.00020   0.00477  -0.00430  -0.00363   2.23739
   A55        1.94721  -0.00012  -0.00017  -0.00063  -0.00081   1.94641
   A56        1.94721  -0.00005  -0.00020   0.00016  -0.00004   1.94717
   A57        1.91620   0.00007  -0.00022   0.00050   0.00029   1.91649
   A58        1.89762   0.00008   0.00055   0.00015   0.00070   1.89832
   A59        1.87588   0.00002   0.00006   0.00010   0.00016   1.87605
   A60        1.87699   0.00001  -0.00001  -0.00027  -0.00028   1.87672
   A61        1.97673  -0.00063  -0.00197  -0.00422  -0.00511   1.97162
   A62        1.91150   0.00005   0.00011  -0.00127  -0.00150   1.90999
   A63        1.90805   0.00020   0.00060   0.00215   0.00250   1.91055
   A64        1.90559   0.00025   0.00048   0.00023   0.00038   1.90597
   A65        1.90380   0.00021   0.00074   0.00188   0.00229   1.90609
   A66        1.85415  -0.00004   0.00015   0.00161   0.00189   1.85604
   A67        2.30530  -0.00078  -0.00207  -0.00290  -0.00355   2.30174
   A68        2.14597   0.00079   0.00225   0.00293   0.00380   2.14977
   A69        1.83186  -0.00002  -0.00020   0.00003  -0.00020   1.83166
   A70        1.91208   0.00043   0.00078   0.00051   0.00091   1.91299
   A71        2.24104  -0.00017  -0.00031   0.00056   0.00037   2.24140
   A72        2.12978  -0.00025  -0.00037  -0.00074  -0.00100   2.12878
   A73        1.91209   0.00003  -0.00007  -0.00015  -0.00005   1.91204
   A74        2.18723  -0.00016  -0.00021  -0.00070  -0.00098   2.18624
   A75        2.18380   0.00012   0.00026   0.00090   0.00108   2.18488
   A76        1.91290  -0.00031  -0.00053  -0.00075  -0.00092   1.91197
   A77        2.17079   0.00007  -0.00001   0.00082   0.00063   2.17142
   A78        2.19944   0.00024   0.00051  -0.00004   0.00031   2.19975
   A79        1.85585  -0.00013   0.00002   0.00035   0.00021   1.85606
   A80        2.13552   0.00191  -0.00033   0.00858   0.01054   2.14606
   A81        2.29081  -0.00178   0.00014  -0.00870  -0.01046   2.28035
   A82        1.94805  -0.00072  -0.00157  -0.00017  -0.00199   1.94607
   A83        2.19716   0.00103   0.00233  -0.00149   0.00059   2.19775
   A84        2.13794  -0.00032  -0.00231   0.00118  -0.00137   2.13657
   A85        1.91980  -0.00202  -0.01308  -0.01336  -0.01935   1.90045
   A86        1.86127   0.00052   0.00315   0.00115   0.00252   1.86379
   A87        2.02383   0.00102   0.00409   0.01218   0.01408   2.03792
   A88        1.82201  -0.00013  -0.00248   0.00214  -0.00019   1.82182
   A89        1.81945   0.00048   0.00129   0.00325   0.00212   1.82157
   A90        2.00623  -0.00017   0.00430  -0.00718  -0.00226   2.00397
    D1        3.12230  -0.00001  -0.00061   0.00799   0.00767   3.12997
    D2        1.01756   0.00000   0.00036   0.00775   0.00775   1.02531
    D3       -1.01429  -0.00001  -0.00039   0.00701   0.00668  -1.00760
    D4        1.03654   0.00000  -0.00125   0.00898   0.00802   1.04455
    D5       -1.06821   0.00001  -0.00028   0.00874   0.00810  -1.06010
    D6       -3.10005   0.00000  -0.00103   0.00800   0.00703  -3.09302
    D7       -1.07867   0.00000  -0.00268   0.01019   0.00780  -1.07088
    D8        3.09977   0.00001  -0.00171   0.00995   0.00788   3.10765
    D9        1.06792   0.00000  -0.00245   0.00920   0.00681   1.07474
   D10       -1.82217   0.00022   0.00847   0.01336   0.02034  -1.80184
   D11        1.26293   0.00006   0.00462   0.00454   0.00840   1.27132
   D12        0.29204   0.00028   0.00722   0.01495   0.02172   0.31375
   D13       -2.90605   0.00011   0.00337   0.00614   0.00978  -2.89627
   D14        2.31709   0.00022   0.00757   0.01548   0.02207   2.33915
   D15       -0.88100   0.00005   0.00372   0.00667   0.01013  -0.87087
   D16        3.08559  -0.00013  -0.00379  -0.01709  -0.01876   3.06683
   D17       -0.08240   0.00004   0.00019  -0.01265  -0.01225  -0.09465
   D18       -0.00710   0.00000  -0.00047  -0.00944  -0.00841  -0.01551
   D19        3.10810   0.00018   0.00351  -0.00499  -0.00190   3.10620
   D20       -3.09771   0.00023   0.00497   0.01142   0.01491  -3.08280
   D21        0.07599  -0.00011  -0.00118  -0.00101  -0.00277   0.07323
   D22        0.00033   0.00009   0.00196   0.00468   0.00575   0.00609
   D23       -3.10915  -0.00026  -0.00418  -0.00774  -0.01192  -3.12107
   D24        0.01135  -0.00010  -0.00119   0.01084   0.00804   0.01939
   D25       -2.99390  -0.00013  -0.00479  -0.00961  -0.01662  -3.01052
   D26       -3.10570  -0.00025  -0.00489   0.00669   0.00200  -3.10370
   D27        0.17224  -0.00028  -0.00849  -0.01375  -0.02266   0.14958
   D28        0.00685  -0.00015  -0.00280   0.00202  -0.00086   0.00599
   D29       -3.10862  -0.00044  -0.00723  -0.01360  -0.01958  -3.12820
   D30        3.11625   0.00020   0.00335   0.01445   0.01684   3.13309
   D31        0.00079  -0.00010  -0.00109  -0.00117  -0.00188  -0.00109
   D32       -0.01098   0.00016   0.00242  -0.00773  -0.00429  -0.01527
   D33        2.98741   0.00064   0.00468   0.01615   0.02394   3.01135
   D34        3.10419   0.00044   0.00682   0.00801   0.01462   3.11881
   D35       -0.18060   0.00092   0.00909   0.03189   0.04285  -0.13776
   D36        0.99340   0.00052   0.02419   0.04809   0.07273   1.06613
   D37        2.95927  -0.00033   0.01736   0.04483   0.06468   3.02395
   D38       -1.06490   0.00071   0.02863   0.04565   0.07512  -0.98978
   D39       -1.98150   0.00036   0.02095   0.02222   0.04178  -1.93972
   D40       -0.01563  -0.00049   0.01412   0.01896   0.03373   0.01810
   D41        2.24338   0.00055   0.02539   0.01978   0.04418   2.28756
   D42       -1.03779   0.00002   0.00011  -0.00116  -0.00137  -1.03916
   D43        1.06637   0.00002  -0.00089  -0.00010  -0.00061   1.06575
   D44        3.09778   0.00007   0.00001  -0.00124  -0.00129   3.09649
   D45       -3.12310  -0.00002  -0.00094  -0.00089  -0.00215  -3.12525
   D46       -1.01894  -0.00002  -0.00194   0.00017  -0.00140  -1.02034
   D47        1.01247   0.00003  -0.00104  -0.00097  -0.00207   1.01040
   D48        1.07684  -0.00005   0.00121  -0.00363  -0.00273   1.07411
   D49       -3.10219  -0.00006   0.00022  -0.00257  -0.00198  -3.10416
   D50       -1.07077  -0.00001   0.00111  -0.00371  -0.00265  -1.07342
   D51        1.71510  -0.00031  -0.00851  -0.02595  -0.03282   1.68228
   D52       -1.36311   0.00010  -0.00024  -0.01504  -0.01432  -1.37743
   D53       -0.39851  -0.00025  -0.00682  -0.02750  -0.03381  -0.43233
   D54        2.80646   0.00016   0.00146  -0.01659  -0.01531   2.79115
   D55       -2.42309  -0.00040  -0.00775  -0.02765  -0.03437  -2.45747
   D56        0.78188   0.00001   0.00053  -0.01674  -0.01587   0.76601
   D57       -3.07501   0.00039   0.00605   0.01092   0.01517  -3.05984
   D58        0.02332   0.00033   0.00604   0.01167   0.01765   0.04097
   D59        0.01205   0.00001  -0.00106   0.00145  -0.00089   0.01116
   D60        3.11038  -0.00004  -0.00107   0.00220   0.00159   3.11198
   D61        3.08227  -0.00031  -0.00558  -0.00895  -0.01317   3.06910
   D62       -0.07116  -0.00005  -0.00225  -0.00094  -0.00257  -0.07373
   D63       -0.01006  -0.00001   0.00088  -0.00062   0.00096  -0.00910
   D64        3.11969   0.00024   0.00422   0.00738   0.01156   3.13126
   D65       -0.00980   0.00000   0.00086  -0.00172   0.00055  -0.00924
   D66        3.05940  -0.00008   0.00006  -0.00114   0.00093   3.06033
   D67       -3.11113   0.00006   0.00073  -0.00232  -0.00166  -3.11279
   D68       -0.04193  -0.00002  -0.00006  -0.00174  -0.00129  -0.04322
   D69        0.00428   0.00001  -0.00038  -0.00043  -0.00064   0.00364
   D70        3.12660   0.00034   0.00385   0.01276   0.01556  -3.14103
   D71       -3.12545  -0.00024  -0.00372  -0.00845  -0.01126  -3.13671
   D72       -0.00314   0.00009   0.00052   0.00475   0.00494   0.00180
   D73        0.00325   0.00000  -0.00029   0.00131   0.00007   0.00332
   D74       -3.06265   0.00006   0.00178  -0.00001  -0.00100  -3.06365
   D75       -3.11884  -0.00033  -0.00454  -0.01199  -0.01631  -3.13515
   D76        0.09844  -0.00027  -0.00247  -0.01331  -0.01738   0.08107
   D77       -0.72427  -0.00011   0.00853   0.01812   0.02614  -0.69812
   D78       -2.71538   0.00025   0.01137   0.02162   0.03181  -2.68357
   D79        1.45664   0.00028   0.00711   0.02727   0.03348   1.49012
   D80        2.32870  -0.00025   0.00673   0.01902   0.02672   2.35542
   D81        0.33759   0.00011   0.00957   0.02252   0.03239   0.36997
   D82       -1.77358   0.00014   0.00531   0.02817   0.03406  -1.73952
   D83       -1.06070  -0.00002  -0.00146  -0.00202  -0.00349  -1.06420
   D84        3.09093   0.00005  -0.00083   0.00151   0.00061   3.09153
   D85        1.06604  -0.00004  -0.00141  -0.00092  -0.00223   1.06381
   D86        1.06566  -0.00004  -0.00102  -0.00216  -0.00319   1.06246
   D87       -1.06590   0.00004  -0.00039   0.00137   0.00091  -1.06499
   D88       -3.09079  -0.00006  -0.00096  -0.00106  -0.00193  -3.09272
   D89       -3.13843  -0.00002  -0.00129  -0.00207  -0.00338   3.14138
   D90        1.01320   0.00006  -0.00066   0.00146   0.00073   1.01393
   D91       -1.01169  -0.00004  -0.00124  -0.00097  -0.00211  -1.01380
   D92        0.02944  -0.00003  -0.00219  -0.00160  -0.00378   0.02566
   D93       -3.12556  -0.00001  -0.00165   0.00602   0.00451  -3.12105
   D94        2.16429  -0.00021  -0.00303  -0.00595  -0.00891   2.15537
   D95       -0.99072  -0.00019  -0.00248   0.00167  -0.00062  -0.99134
   D96       -2.09967   0.00000  -0.00217  -0.00286  -0.00517  -2.10485
   D97        1.02851   0.00002  -0.00162   0.00476   0.00312   1.03163
   D98        3.13075   0.00008   0.00140   0.01413   0.01564  -3.13680
   D99        0.01485  -0.00024  -0.00363  -0.00084  -0.00463   0.01022
   D100       0.00080   0.00006   0.00096   0.00749   0.00843   0.00923
   D101      -3.11509  -0.00027  -0.00407  -0.00748  -0.01185  -3.12694
   D102      -3.13059  -0.00007  -0.00161  -0.01051  -0.01216   3.14043
   D103      -0.00085  -0.00006  -0.00121  -0.00636  -0.00765  -0.00849
   D104       0.00070  -0.00006  -0.00113  -0.00468  -0.00580  -0.00511
   D105       3.13044  -0.00005  -0.00073  -0.00053  -0.00129   3.12915
   D106      -0.00201  -0.00003  -0.00045  -0.00765  -0.00807  -0.01008
   D107       3.09624   0.00003   0.00227  -0.00302  -0.00162   3.09462
   D108       3.11583   0.00027   0.00427   0.00621   0.01067   3.12650
   D109      -0.06911   0.00033   0.00699   0.01084   0.01712  -0.05198
   D110      -0.00202   0.00005   0.00090   0.00000   0.00091  -0.00110
   D111       3.12882  -0.00004  -0.00018   0.00300   0.00266   3.13148
   D112      -3.13179   0.00004   0.00052  -0.00412  -0.00358  -3.13537
   D113      -0.00096  -0.00004  -0.00056  -0.00113  -0.00182  -0.00279
   D114       0.00243  -0.00001  -0.00027   0.00459   0.00428   0.00672
   D115      -3.09046  -0.00021  -0.00175  -0.00126  -0.00362  -3.09408
   D116      -3.12818   0.00007   0.00083   0.00153   0.00250  -3.12568
   D117       0.06211  -0.00013  -0.00065  -0.00432  -0.00541   0.05671
   D118      -1.16527   0.00131   0.03279   0.02990   0.05994  -1.10532
   D119       0.86692  -0.00081   0.01976   0.01628   0.03909   0.90601
   D120       2.84882  -0.00039   0.02229   0.01806   0.04043   2.88925
   D121       1.92099   0.00147   0.03514   0.03625   0.06861   1.98960
   D122      -2.33000  -0.00064   0.02211   0.02263   0.04776  -2.28225
   D123      -0.34811  -0.00023   0.02464   0.02440   0.04910  -0.29901
   D124      -1.13629  -0.00071   0.02323   0.15464   0.18004  -0.95625
   D125       3.03392   0.00088   0.03549   0.16194   0.19462  -3.05464
   D126       1.05053   0.00082   0.03319   0.16080   0.19463   1.24516
   D127       1.99696  -0.00090   0.02199   0.07706   0.10122   2.09818
   D128      -0.11601   0.00070   0.03426   0.08435   0.11580  -0.00022
   D129      -2.09941   0.00064   0.03196   0.08321   0.11581  -1.98360
         Item               Value     Threshold  Converged?
 Maximum Force            0.005094     0.000450     NO 
 RMS     Force            0.000638     0.000300     NO 
 Maximum Displacement     0.311126     0.001800     NO 
 RMS     Displacement     0.081033     0.001200     NO 
 Predicted change in Energy=-3.979650D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384200   -2.648108    3.075848
      2          6           0       -3.197553   -3.208699    1.638458
      3          6           0       -1.947126   -2.701447    0.977790
      4          6           0       -1.741499   -1.736429    0.008673
      5          7           0       -0.659287   -3.130066    1.338427
      6          6           0        0.271056   -2.440187    0.617007
      7          7           0       -0.353205   -1.562753   -0.204981
      8          6           0       -2.046014    4.208471    2.700646
      9          6           0       -2.224915    4.281363    1.158704
     10          6           0       -1.203604    3.464937    0.416695
     11          6           0       -1.254939    2.182756   -0.102110
     12          7           0        0.113905    3.890924    0.191416
     13          6           0        0.817700    2.895860   -0.425412
     14          7           0        0.011367    1.823992   -0.622151
     15          6           0        5.226591    0.279539    2.435484
     16          6           0        5.713527   -0.106078    1.023472
     17          6           0        4.594648   -0.197739    0.021157
     18          6           0        3.233642    0.024589    0.133250
     19          7           0        4.793514   -0.556441   -1.321158
     20          6           0        3.594094   -0.553319   -1.978263
     21          7           0        2.608573   -0.206998   -1.119470
     22          1           0       -4.312387   -3.037204    3.507378
     23          1           0       -3.445338   -1.553690    3.068263
     24          1           0       -2.561915   -2.942430    3.740502
     25          1           0       -4.055029   -2.920838    1.020644
     26          1           0       -3.189112   -4.306789    1.667560
     27          1           0       -2.482140   -1.183007   -0.546021
     28          1           0       -0.455252   -3.851903    2.021190
     29          1           0        1.336204   -2.585050    0.692676
     30          1           0       -2.130939    3.175951    3.058917
     31          1           0       -2.821653    4.804301    3.193540
     32          1           0       -1.072678    4.603611    3.017263
     33          1           0       -3.221597    3.913581    0.891201
     34          1           0       -2.181825    5.328558    0.830475
     35          1           0       -2.090149    1.501913   -0.102197
     36          1           0        0.484995    4.799768    0.447157
     37          1           0        1.854999    2.965927   -0.709958
     38          1           0        4.740786    1.263204    2.438994
     39          1           0        4.524675   -0.462186    2.836535
     40          1           0        6.078696    0.331072    3.120418
     41          1           0        6.238849   -1.071151    1.068448
     42          1           0        6.451238    0.631960    0.675882
     43          1           0        2.674237    0.331303    1.002253
     44          1           0        5.690012   -0.777492   -1.741778
     45          1           0        3.471659   -0.785170   -3.023890
     46          8           0       -0.121083    0.016454   -3.519326
     47          1           0       -0.093610   -0.722682   -4.157479
     48          1           0       -0.544035    0.811936   -3.908299
     49         42           0        0.524053   -0.069769   -1.404054
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554088   0.000000
     3  C    2.543595   1.502450   0.000000
     4  C    3.596830   2.635122   1.383014   0.000000
     5  N    3.267425   2.557147   1.404387   2.209446   0.000000
     6  C    4.410219   3.696650   2.262466   2.217143   1.364521
     7  N    4.596604   3.767987   2.288265   1.415335   2.220870
     8  C    6.996013   7.580811   7.122148   6.533091   7.591626
     9  C    7.282647   7.568171   6.990675   6.145737   7.577121
    10  C    7.013945   7.071489   6.236341   5.245000   6.681313
    11  C    6.162014   5.989250   5.049827   3.950826   5.536789
    12  N    7.957112   7.966451   6.951662   5.928155   7.155960
    13  C    7.787834   7.592592   6.398678   5.309993   6.450147
    14  N    6.723448   6.382437   5.184120   4.018343   5.369947
    15  C    9.117395   9.152555   7.904009   7.649040   6.890029
    16  C    9.666581   9.455782   8.088487   7.698394   7.060910
    17  C    8.888052   8.508816   7.069548   6.520313   6.159348
    18  C    7.719975   7.353915   5.914801   5.279084   5.153561
    19  N    9.517549   8.924739   7.437906   6.772535   6.590142
    20  C    8.867286   8.139913   6.637607   5.815172   5.977567
    21  N    7.711876   7.094186   5.601354   4.747103   5.026379
    22  H    1.095054   2.182916   3.479369   4.532373   4.249484
    23  H    1.096151   2.201089   2.816392   3.506786   3.638596
    24  H    1.097516   2.212131   2.840531   4.006752   3.070043
    25  H    2.179049   1.095364   2.119722   2.789145   3.416991
    26  H    2.184619   1.098509   2.143696   3.384411   2.809452
    27  H    4.009759   3.063852   2.216732   1.078198   3.265727
    28  H    3.337688   2.842606   2.153583   3.190593   1.014320
    29  H    5.288260   4.673157   3.297740   3.265007   2.167030
    30  H    5.957400   6.627150   6.237683   5.795440   6.700127
    31  H    7.474537   8.171153   7.874681   7.354676   8.430388
    32  H    7.611439   8.212696   7.634657   7.049471   7.924591
    33  H    6.917723   7.161413   6.737238   5.906959   7.508556
    34  H    8.373446   8.635351   8.034785   7.126239   8.609556
    35  H    5.384906   5.142576   4.342242   3.258943   5.057469
    36  H    8.794973   8.894712   7.903481   6.918917   8.061390
    37  H    8.561479   8.316811   7.030205   5.963504   6.904972
    38  H    9.039875   9.146366   7.910863   7.544818   7.047897
    39  H    8.208887   8.283207   7.096015   6.991812   6.019582
    40  H    9.920882  10.038674   8.843124   8.666773   7.781733
    41  H    9.955879   9.692250   8.347232   8.077851   7.203909
    42  H   10.642111  10.429592   9.040756   8.554261   8.071640
    43  H    7.062672   6.885803   5.527673   4.976087   4.817309
    44  H   10.442703   9.814560   8.332078   7.694868   7.438808
    45  H    9.363768   8.490546   7.003484   6.105600   6.449268
    46  O    7.825864   6.816819   5.562865   4.259710   5.812745
    47  H    8.176569   7.029056   5.807066   4.593479   6.026646
    48  H    8.295586   7.346644   6.179513   4.823977   6.563596
    49  Mo   6.480108   5.741090   4.325001   3.147424   4.276319
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354717   0.000000
     8  C    7.342685   6.679469   0.000000
     9  C    7.190448   6.286225   1.553995   0.000000
    10  C    6.089765   5.136860   2.545374   1.503398   0.000000
    11  C    4.921118   3.853900   3.547500   2.633373   1.384117
    12  N    6.347346   5.487979   3.326007   2.560892   1.402871
    13  C    5.464325   4.615066   4.438022   3.699534   2.262446
    14  N    4.448165   3.431761   4.578159   3.769758   2.290864
    15  C    5.938105   6.442066   8.270284   8.553929   7.454507
    16  C    5.935804   6.358949   9.035415   9.071206   7.808139
    17  C    4.906838   5.137670   8.407898   8.237889   6.869598
    18  C    3.884077   3.936943   7.209103   6.997680   5.621876
    19  N    5.268549   5.361645   9.255185   8.877636   7.426779
    20  C    4.619337   4.443496   8.739431   8.189968   6.700755
    21  N    3.669668   3.383266   7.466916   6.978400   5.511407
    22  H    5.451479   5.624121   7.634597   7.964623   7.841855
    23  H    4.539397   4.502832   5.941023   6.259687   6.102688
    24  H    4.246669   4.727446   7.244504   7.678700   7.344866
    25  H    4.371380   4.129171   7.595103   7.432366   7.019508
    26  H    4.069475   4.367896   8.653531   8.657076   8.118290
    27  H    3.242410   2.189265   6.308652   5.729886   4.915777
    28  H    2.119480   3.194755   8.243895   8.368130   7.527987
    29  H    1.077613   2.169097   7.850049   7.748960   6.567278
    30  H    6.578261   6.022349   1.096206   2.200357   2.815102
    31  H    8.287701   7.627749   1.095250   2.184060   3.481788
    32  H    7.561875   6.994608   1.097162   2.210370   2.841949
    33  H    7.255631   6.278497   2.177853   1.095535   2.121022
    34  H    8.149576   7.204595   2.184165   1.098275   2.145043
    35  H    4.651096   3.524162   3.896579   3.055057   2.215552
    36  H    7.245106   6.450545   3.440036   2.849326   2.152689
    37  H    5.787554   5.063606   5.328606   4.676320   3.297486
    38  H    6.083850   6.397295   7.402954   7.698664   6.653804
    39  H    5.189611   5.852844   8.062721   8.418631   7.354666
    40  H    6.904754   7.484263   9.012288   9.402291   8.376343
    41  H    6.139431   6.731900   9.958787  10.014632   8.740194
    42  H    6.901899   7.203689   9.438983   9.424802   8.166367
    43  H    3.688475   3.769650   6.340169   6.295168   5.019980
    44  H    6.139503   6.284811  10.219641   9.831118   8.377300
    45  H    5.122408   4.814609   9.388902   8.695677   7.194381
    46  O    4.826811   3.678676   7.743798   6.670796   5.343795
    47  H    5.087093   4.049117   8.669604   7.605573   6.300104
    48  H    5.631968   4.403422   7.580932   6.366851   5.116543
    49  Mo   3.125312   2.106266   6.461977   5.749514   4.335213
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208558   0.000000
    13  C    2.215598   1.366000   0.000000
    14  N    1.415163   2.223649   1.355647   0.000000
    15  C    7.216083   6.649624   5.870961   6.239633   0.000000
    16  C    7.420594   6.929943   5.922839   6.240822   1.542590
    17  C    6.316615   6.068213   4.902562   5.050515   2.540890
    18  C    4.986025   4.968369   3.793821   3.767165   3.055672
    19  N    6.750783   6.630662   5.341146   5.387393   3.872826
    20  C    5.875303   6.047357   4.692179   4.508501   4.779108
    21  N    4.655392   4.973405   3.649201   3.334325   4.441670
    22  H    7.044457   8.864910   8.774159   7.705782  10.155877
    23  H    5.367508   7.112544   7.083626   6.080847   8.886141
    24  H    6.537690   8.151734   7.928572   6.955091   8.529066
    25  H    5.928554   8.029180   7.724541   6.461251   9.919307
    26  H    6.999068   8.960549   8.503718   7.285075   9.614997
    27  H    3.609909   5.747003   5.247918   3.907098   8.393625
    28  H    6.447093   7.976427   7.289621   6.278596   7.037314
    29  H    5.484313   6.609352   5.617771   4.787861   5.135987
    30  H    3.427229   3.711209   4.573124   4.468504   7.931653
    31  H    4.493150   4.297035   5.475751   5.609612   9.264035
    32  H    3.952751   3.146635   4.282751   4.706036   7.662693
    33  H    2.801815   3.408194   4.368655   4.136264   9.325393
    34  H    3.409530   2.783085   4.061086   4.382031   9.107869
    35  H    1.077554   3.263654   3.240855   2.188711   7.840198
    36  H    3.190269   1.014450   2.120598   3.197340   6.846068
    37  H    3.264131   2.167834   1.077899   2.170416   5.336489
    38  H    6.576588   5.776206   5.124548   5.661492   1.097094
    39  H    7.002520   6.738035   5.971468   6.128545   1.097125
    40  H    8.221655   7.538589   6.843181   7.283413   1.094473
    41  H    8.253180   7.931350   6.881690   7.072588   2.172054
    42  H    7.899077   7.142643   6.170482   6.676658   2.172593
    43  H    4.481732   4.459110   3.473026   3.457988   2.927685
    44  H    7.725538   7.524913   6.242256   6.345730   4.333774
    45  H    6.299692   6.593827   5.229299   4.954765   5.832509
    46  O    4.201888   5.369948   4.329503   3.417361   8.007908
    47  H    5.122136   6.343604   5.277562   4.358339   8.530894
    48  H    4.107506   5.169208   4.281070   3.483030   8.592273
    49  Mo   3.151784   4.289620   3.136706   2.112001   6.080948
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504968   0.000000
    18  C    2.638067   1.383594   0.000000
    19  N    2.558621   1.403576   2.210453   0.000000
    20  C    3.701680   2.263896   2.218646   1.367628   0.000000
    21  N    3.774006   2.290330   1.419031   2.221882   1.352301
    22  H   10.736863   9.977553   8.814866  10.601244   9.938530
    23  H    9.495344   8.704300   7.464184   9.388302   8.719047
    24  H    9.160244   8.519580   7.443382   9.242061   8.735478
    25  H   10.166000   9.123111   7.911240   9.453630   8.550302
    26  H    9.864978   8.954432   7.897259   9.312350   8.566939
    27  H    8.413800   7.167522   5.881314   7.343607   6.274428
    28  H    7.285635   6.546338   5.674455   7.041372   6.578259
    29  H    5.041397   4.094833   3.274667   4.485954   4.044740
    30  H    8.743592   8.114388   6.875270   9.003547   8.488618
    31  H   10.083169   9.491361   8.299254  10.349436   9.829214
    32  H    8.497585   8.009257   6.915878   8.936456   8.563176
    33  H    9.798551   8.874324   7.574224   9.440214   8.639483
    34  H    9.586923   8.781545   7.612194   9.376465   8.709003
    35  H    8.046746   6.898590   5.529979   7.287490   6.328840
    36  H    7.192844   6.484273   5.518689   7.097834   6.648662
    37  H    5.227832   4.248410   3.356058   4.627689   4.125305
    38  H    2.196556   2.828718   3.020283   4.177635   4.911906
    39  H    2.197129   2.828636   3.035040   4.167442   4.904749
    40  H    2.172931   3.476702   4.136597   4.708181   5.740378
    41  H    1.099705   2.136133   3.332644   2.839743   4.067595
    42  H    1.099881   2.136350   3.319078   2.854561   4.075862
    43  H    3.070673   2.220453   1.078042   3.267670   3.242248
    44  H    2.845692   2.154966   3.192620   1.014639   2.121097
    45  H    4.676353   3.298256   3.268011   2.167698   1.077998
    46  O    7.395586   5.900764   4.959390   5.414186   4.062272
    47  H    7.806747   6.302089   5.480819   5.652993   4.286820
    48  H    8.020112   6.547223   5.587922   6.087297   4.765823
    49  Mo   5.729296   4.314782   3.116741   4.297908   3.160488
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.793035   0.000000
    23  H    7.483350   1.773530   0.000000
    24  H    7.604989   1.768469   1.777904   0.000000
    25  H    7.506570   2.502722   2.536446   3.102818   0.000000
    26  H    7.628169   2.501704   3.099545   2.559676   1.757605
    27  H    5.215055   4.818494   3.758750   4.634243   2.819304
    28  H    5.704042   4.213072   3.913919   2.867263   3.850502
    29  H    3.249297   6.327208   5.437855   4.961077   5.411627
    30  H    7.167024   6.600237   4.908894   6.171296   6.710254
    31  H    8.555847   7.988115   6.389736   7.770359   8.119141
    32  H    7.335266   8.313722   6.598824   7.725519   8.336560
    33  H    7.417065   7.506505   5.889033   7.453763   6.886265
    34  H    7.575789   9.038311   7.346393   8.776216   8.461535
    35  H    5.102275   6.210551   4.607067   5.894157   4.968123
    36  H    5.659647   9.684934   7.917332   8.948263   8.974879
    37  H    3.286796   9.584370   7.924359   8.615359   8.519238
    38  H    4.401192  10.079429   8.680064   8.527058   9.842981
    39  H    4.403015   9.228998   8.047745   7.562309   9.107894
    40  H    5.505263  10.930216   9.708876   9.260695  10.847872
    41  H    4.325812  11.006467   9.900283   9.385894  10.458850
    42  H    4.323566  11.719034  10.413586  10.168829  11.096075
    43  H    2.189929   8.150791   6.728358   6.755192   7.473940
    44  H    3.194996  11.519892  10.353435  10.140840  10.353296
    45  H    2.169336  10.407713   9.249314   9.317445   8.807404
    46  O    3.641464   8.733064   7.544028   8.210831   6.686923
    47  H    4.098441   9.050145   8.008496   8.567258   6.880239
    48  H    4.330673   9.165621   7.917459   8.756212   7.110215
    49  Mo   2.108327   7.504597   6.161145   6.651453   5.914030
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.893297   0.000000
    28  H    2.793915   4.221593   0.000000
    29  H    4.938954   4.252040   2.564991   0.000000
    30  H    7.684205   5.667401   7.299009   7.128065   0.000000
    31  H    9.245302   7.067350   9.050089   8.839944   1.773903
    32  H    9.257226   6.940355   8.536340   7.929898   1.777601
    33  H    8.257014   5.346739   8.320594   7.940099   2.536262
    34  H    9.723952   6.662237   9.416991   8.661450   3.098751
    35  H    6.170963   2.749443   5.987070   5.392123   3.577248
    36  H    9.895344   6.751584   8.843814   7.437767   4.037472
    37  H    9.164499   6.004274   7.699301   5.748903   5.489648
    38  H    9.721277   8.189318   7.303266   5.426773   7.159854
    39  H    8.697700   7.813880   6.079033   4.389650   7.588326
    40  H   10.464837   9.435206   7.835691   6.073626   8.688799
    41  H    9.985727   8.869875   7.311039   5.144806   9.594436
    42  H   10.877087   9.197413   8.343530   6.042600   9.263072
    43  H    7.505557   5.592719   5.322701   3.223552   5.950765
    44  H   10.144869   8.269120   7.834297   5.305609   9.992180
    45  H    8.875662   6.461102   7.090720   4.648936   9.169521
    46  O    7.416672   3.981688   6.765587   5.160666   7.569360
    47  H    7.507266   4.354263   6.935327   5.388580   8.451415
    48  H    8.017978   4.363595   7.544409   6.020281   7.526548
    49  Mo   6.416755   3.318542   5.195755   3.373797   6.123871
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769255   0.000000
    33  H    2.500820   3.100666   0.000000
    34  H    2.503658   2.556911   1.756978   0.000000
    35  H    4.722578   4.515175   2.843090   3.939732   0.000000
    36  H    4.298437   3.011688   3.836838   2.745629   4.220071
    37  H    6.363018   5.014527   5.406810   4.924521   4.251694
    38  H    8.384461   6.729717   8.533447   8.187612   7.292209
    39  H    9.046097   7.551512   9.106942   9.084830   7.499982
    40  H    9.961492   8.331109  10.212699   9.922444   8.859240
    41  H   11.005892   9.458290  10.694813  10.579256   8.795640
    42  H   10.475378   8.824137  10.216611   9.829126   8.620761
    43  H    7.417160   6.029284   6.899704   6.970180   5.028868
    44  H   11.312039   9.866039  10.409396  10.289128   8.271325
    45  H   10.464435   9.283614   9.066746   9.175820   6.685862
    46  O    8.676354   8.042048   6.652333   7.168394   4.214330
    47  H    9.593083   8.989155   7.534482   8.115284   5.037887
    48  H    8.459470   7.913259   6.310685   6.748200   4.165687
    49  Mo   7.489204   6.628580   5.930023   6.438698   3.316485
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564917   0.000000
    38  H    5.881025   4.598144   0.000000
    39  H    7.050979   5.608631   1.783736   0.000000
    40  H    7.642320   6.281230   1.767261   1.767719   0.000000
    41  H    8.243817   6.219234   3.093833   2.536801   2.490473
    42  H    7.281414   5.337918   2.536272   3.094708   2.490999
    43  H    5.006805   3.247162   2.683895   2.723662   4.009608
    44  H    7.936591   5.457578   4.748087   4.734805   5.002093
    45  H    7.222178   4.694528   5.970730   5.963031   6.767212
    46  O    6.243429   4.527343   7.790618   7.887276   9.089688
    47  H    7.213523   5.411868   8.415972   8.385263   9.600809
    48  H    5.994306   4.541412   8.271705   8.532760   9.669263
    49  Mo   5.209693   3.386537   5.858897   5.843077   7.175344
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760626   0.000000
    43  H    3.831151   3.802979   0.000000
    44  H    2.878338   2.900190   4.225403   0.000000
    45  H    4.948369   4.957264   4.253495   2.562218   0.000000
    46  O    7.917025   7.821383   5.325187   6.128528   3.714277
    47  H    8.217772   8.248120   5.949344   6.268085   3.741667
    48  H    8.620994   8.365462   5.890824   6.788478   4.411204
    49  Mo   6.306736   6.320608   3.251840   5.225137   3.438611
                   46         47         48         49
    46  O    0.000000
    47  H    0.976892   0.000000
    48  H    0.981315   1.618650   0.000000
    49  Mo   2.213145   2.896404   2.861723   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.571921   -2.814936    2.011100
      2          6           0       -4.046900   -3.351925    0.650518
      3          6           0       -2.672749   -2.842663    0.319281
      4          6           0       -2.237177   -1.862566   -0.553884
      5          7           0       -1.510720   -3.287073    0.970810
      6          6           0       -0.432094   -2.591772    0.507087
      7          7           0       -0.837706   -1.695592   -0.424362
      8          6           0       -3.161613    4.036924    2.096155
      9          6           0       -2.964322    4.137847    0.558042
     10          6           0       -1.797098    3.326789    0.068168
     11          6           0       -1.726153    2.054206   -0.471536
     12          7           0       -0.462762    3.746759    0.174092
     13          6           0        0.365613    2.757297   -0.273924
     14          7           0       -0.373074    1.695052   -0.678591
     15          6           0        3.949255    0.058951    3.513504
     16          6           0        4.760196   -0.305779    2.252975
     17          6           0        3.914839   -0.371703    1.009612
     18          6           0        2.567497   -0.141189    0.795450
     19          7           0        4.429487   -0.708577   -0.252005
     20          6           0        3.423247   -0.685114   -1.177930
     21          7           0        2.261233   -0.346367   -0.574861
     22          1           0       -5.577830   -3.204503    2.199596
     23          1           0       -4.626063   -1.720125    2.009411
     24          1           0       -3.934467   -3.126862    2.848295
     25          1           0       -4.729794   -3.047008   -0.149797
     26          1           0       -4.049093   -4.450387    0.660356
     27          1           0       -2.821019   -1.294102   -1.259920
     28          1           0       -1.479053   -4.022131    1.669044
     29          1           0        0.583166   -2.745878    0.833813
     30          1           0       -3.333372    2.999017    2.404239
     31          1           0       -4.031161    4.629905    2.399197
     32          1           0       -2.291734    4.419238    2.644709
     33          1           0       -3.868586    3.782210    0.052053
     34          1           0       -2.840348    5.190219    0.269334
     35          1           0       -2.538942    1.379725   -0.685014
     36          1           0       -0.161238    4.648239    0.528388
     37          1           0        1.441109    2.824531   -0.299485
     38          1           0        3.479896    1.046009    3.418463
     39          1           0        3.169219   -0.684345    3.720237
     40          1           0        4.611847    0.092245    4.383984
     41          1           0        5.256314   -1.275383    2.404915
     42          1           0        5.562113    0.432637    2.106661
     43          1           0        1.816521    0.154598    1.510097
     44          1           0        5.400129   -0.929002   -0.448883
     45          1           0        3.555081   -0.897898   -2.226463
     46          8           0        0.189328   -0.060994   -3.555806
     47          1           0        0.367140   -0.789150   -4.182295
     48          1           0       -0.125241    0.744244   -4.020154
     49         42           0        0.306711   -0.188660   -1.349467
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1876808      0.1484731      0.1182104
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2049.8576949381 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12984 LenP2D=   50980.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.65D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999971   -0.007261    0.001852    0.000976 Ang=  -0.87 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92437130     A.U. after   18 cycles
            NFock= 18  Conv=0.26D-08     -V/T= 2.0505
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12984 LenP2D=   50980.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000257597   -0.000048883   -0.000299968
      3        6           0.000100444    0.000325832   -0.000897976
      4        6          -0.000128246   -0.000215897    0.001150420
      5        7           0.000099427    0.000217696   -0.000076198
      6        6           0.001633371    0.000239126   -0.000352308
      7        7          -0.002363396    0.001010678   -0.000166469
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000236631   -0.000200467   -0.000117760
     10        6          -0.000163615   -0.000724497   -0.000542527
     11        6          -0.000001593    0.000292243    0.000889901
     12        7           0.000076323   -0.000476119   -0.000203627
     13        6           0.001129755   -0.000001728   -0.000443761
     14        7          -0.001580846    0.000688079    0.001275630
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000028746    0.000104308   -0.000157412
     17        6           0.000314360    0.000177521   -0.000063417
     18        6           0.000431591   -0.000634480   -0.000354326
     19        7          -0.000332782   -0.000010584   -0.000097838
     20        6          -0.000060802   -0.000365449   -0.000910506
     21        7          -0.000656081    0.000820880    0.002419661
     22        1          -0.000008427    0.000019363   -0.000091638
     23        1           0.000048597    0.000039507    0.000060119
     24        1          -0.000041259    0.000028769   -0.000083396
     25        1          -0.000128925   -0.000187261    0.000064067
     26        1           0.000051984    0.000051235    0.000006700
     27        1          -0.000455089    0.000490702    0.000330737
     28        1           0.000142383   -0.000005184    0.000054782
     29        1           0.000233202    0.000081644    0.000214429
     30        1           0.000029685   -0.000005573    0.000074722
     31        1          -0.000021248   -0.000051236   -0.000151180
     32        1           0.000068989   -0.000035379   -0.000035611
     33        1          -0.000093284    0.000167230    0.000036152
     34        1           0.000106792   -0.000019317   -0.000117584
     35        1          -0.000235850   -0.000332053   -0.000164498
     36        1           0.000109303   -0.000008087   -0.000010178
     37        1           0.000102364    0.000095465    0.000205506
     38        1          -0.000003163   -0.000006001    0.000008496
     39        1           0.000041980   -0.000000311   -0.000073581
     40        1          -0.000055286    0.000018831    0.000011910
     41        1           0.000025582    0.000046346   -0.000026348
     42        1          -0.000014089   -0.000107857    0.000121737
     43        1          -0.000012875   -0.000095174    0.000080048
     44        1           0.000041210    0.000030896    0.000004269
     45        1          -0.000079907   -0.000101073    0.000021963
     46        8          -0.001865571    0.002710901    0.002942965
     47        1           0.000073509   -0.000017765   -0.001011784
     48        1           0.002093105   -0.003078390    0.001514374
     49       42           0.001459210   -0.000978567   -0.005292437
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005292437 RMS     0.000816976

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003997836 RMS     0.000474308
 Search for a local minimum.
 Step number   7 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7
 DE= -5.26D-04 DEPred=-3.98D-04 R= 1.32D+00
 TightC=F SS=  1.41D+00  RLast= 4.52D-01 DXNew= 3.0514D+00 1.3560D+00
 Trust test= 1.32D+00 RLast= 4.52D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00183   0.00230   0.00230   0.00230   0.00289
     Eigenvalues ---    0.00317   0.00457   0.00538   0.00744   0.00779
     Eigenvalues ---    0.00856   0.01217   0.01360   0.01389   0.01407
     Eigenvalues ---    0.01416   0.01496   0.01836   0.01840   0.01859
     Eigenvalues ---    0.01894   0.01909   0.01928   0.02008   0.02108
     Eigenvalues ---    0.02123   0.02174   0.02211   0.02279   0.02303
     Eigenvalues ---    0.03441   0.03888   0.04037   0.04108   0.04902
     Eigenvalues ---    0.05301   0.05322   0.05338   0.05343   0.05358
     Eigenvalues ---    0.05446   0.05553   0.05559   0.05569   0.06618
     Eigenvalues ---    0.07115   0.09422   0.09432   0.09452   0.11309
     Eigenvalues ---    0.12796   0.12867   0.12924   0.13408   0.14481
     Eigenvalues ---    0.14668   0.15424   0.15788   0.15921   0.15989
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16028
     Eigenvalues ---    0.16067   0.16584   0.19532   0.20405   0.22061
     Eigenvalues ---    0.22215   0.22747   0.22777   0.23158   0.23228
     Eigenvalues ---    0.23568   0.23834   0.24593   0.24739   0.24907
     Eigenvalues ---    0.25190   0.27372   0.27429   0.28012   0.31800
     Eigenvalues ---    0.32014   0.32138   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33842   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34096   0.34109   0.34205   0.34237
     Eigenvalues ---    0.34257   0.34392   0.35730   0.36029   0.36195
     Eigenvalues ---    0.36318   0.36352   0.36371   0.39177   0.39543
     Eigenvalues ---    0.40239   0.42776   0.42835   0.43057   0.45270
     Eigenvalues ---    0.45423   0.45444   0.45556   0.45570   0.45583
     Eigenvalues ---    0.49402   0.49602   0.50150   0.53001   0.54136
     Eigenvalues ---    0.54379   0.54875   0.578061000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-1.54773755D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.90246    3.35145   -4.66450    1.41059
 Iteration  1 RMS(Cart)=  0.04121134 RMS(Int)=  0.00155066
 Iteration  2 RMS(Cart)=  0.00103240 RMS(Int)=  0.00135300
 New curvilinear step failed, DQL= 1.81D-05 SP=-1.25D-01.
 ITry= 1 IFail=1 DXMaxC= 2.04D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03505441 RMS(Int)=  0.00148752
 Iteration  2 RMS(Cart)=  0.00080536 RMS(Int)=  0.00135756
 New curvilinear step failed, DQL= 1.37D-05 SP=-1.23D-01.
 ITry= 2 IFail=1 DXMaxC= 1.84D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02902873 RMS(Int)=  0.00144310
 Iteration  2 RMS(Cart)=  0.00061368 RMS(Int)=  0.00136138
 New curvilinear step failed, DQL= 1.54D-05 SP=-7.53D-02.
 ITry= 3 IFail=1 DXMaxC= 1.63D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02324248 RMS(Int)=  0.00141344
 Iteration  2 RMS(Cart)=  0.00045740 RMS(Int)=  0.00136440
 New curvilinear step failed, DQL= 2.35D-05 SP=-3.12D-02.
 ITry= 4 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01793329 RMS(Int)=  0.00139461
 Iteration  2 RMS(Cart)=  0.00033432 RMS(Int)=  0.00136657
 New curvilinear step failed, DQL= 3.49D-05 SP=-1.16D-02.
 ITry= 5 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01367210 RMS(Int)=  0.00138313
 Iteration  2 RMS(Cart)=  0.00024181 RMS(Int)=  0.00136784
 New curvilinear step failed, DQL= 4.52D-05 SP=-4.00D-03.
 ITry= 6 IFail=1 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01167128 RMS(Int)=  0.00137619
 Iteration  2 RMS(Cart)=  0.00017701 RMS(Int)=  0.00136818
 New curvilinear step failed, DQL= 5.07D-05 SP=-1.71D-03.
 ITry= 7 IFail=1 DXMaxC= 8.19D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01301963 RMS(Int)=  0.00137184
 Iteration  2 RMS(Cart)=  0.00014299 RMS(Int)=  0.00136754
 New curvilinear step failed, DQL= 3.99D-05 SP=-2.75D-03.
 ITry= 8 IFail=1 DXMaxC= 6.35D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01693781 RMS(Int)=  0.00136909
 Iteration  2 RMS(Cart)=  0.00015459 RMS(Int)=  0.00136591
 New curvilinear step failed, DQL= 8.84D-07 SP=-2.89D-01.
 ITry= 9 IFail=1 DXMaxC= 8.91D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02209838 RMS(Int)=  0.00136789
 Iteration  2 RMS(Cart)=  0.00021440 RMS(Int)=  0.00136326
 New curvilinear step failed, DQL= 1.25D-06 SP=-4.15D-01.
 ITry=10 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00825054 RMS(Int)=  0.01113552 XScale=  5.02104979
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00825020 RMS(Int)=  0.00839617 XScale=  2.51057816
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00824927 RMS(Int)=  0.00568462 XScale=  1.67381460
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00824829 RMS(Int)=  0.00306688 XScale=  1.25519101
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00825095 RMS(Int)=  0.00130436 XScale=  1.00317626
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00037685 RMS(Int)=  0.00127556 XScale=  1.00255972
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000596 RMS(Int)=  0.00127544 XScale=  1.00290978
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00000596 RMS(Int)=  0.00127535 XScale=  1.00326100
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00000596 RMS(Int)=  0.00127528 XScale=  1.00361334
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00000596 RMS(Int)=  0.00127524 XScale=  1.00396659
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00000598 RMS(Int)=  0.00127523 XScale=  1.00431934
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000061 RMS(Int)=  0.00127523 XScale=  1.00431444
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00127523 XScale=  1.00431359
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00011168 RMS(Int)=  0.00015903 XScale=  5.05970172
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00011164 RMS(Int)=  0.00012096 XScale=  2.52992029
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00011159 RMS(Int)=  0.00008378 XScale=  1.68666267
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00011152 RMS(Int)=  0.00004951 XScale=  1.26503624
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00011141 RMS(Int)=  0.00003046 XScale=  1.01206151
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000188 RMS(Int)=  0.00003046 XScale=  1.01207252
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00009   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00420   0.00011   0.00003   0.00000   0.00000  -5.00419
    Z1        5.81251   0.00007   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00024   0.00001   0.00000   0.00001  -3.86640
    Y8        7.95286   0.00013  -0.00005   0.00000  -0.00001   7.95285
    Z8        5.10348   0.00013   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00003  -0.00001   0.00000   0.00000   9.87682
   Y15        0.52825  -0.00028   0.00001   0.00000   0.00000   0.52826
   Z15        4.60240  -0.00046   0.00000   0.00000   0.00000   4.60240
    R1        2.93680  -0.00018   0.00073  -0.00115  -0.00102   2.93578
    R2        2.06935  -0.00004   0.00112  -0.00116  -0.00004   2.06931
    R3        2.07143   0.00004  -0.00210   0.00225   0.00015   2.07157
    R4        2.07401  -0.00009   0.00039  -0.00047  -0.00007   2.07393
    R5        2.83922   0.00010  -0.00109  -0.00012  -0.00011   2.83911
    R6        2.06994   0.00002   0.00021   0.00010   0.00031   2.07024
    R7        2.07588  -0.00005  -0.00009  -0.00018  -0.00027   2.07561
    R8        2.61352  -0.00080  -0.00192   0.00226   0.00213   2.61564
    R9        2.65391   0.00061   0.00056  -0.00263  -0.00257   2.65134
   R10        2.67460   0.00020  -0.00076   0.00065   0.00116   2.67575
   R11        2.03750   0.00039  -0.00005  -0.00077  -0.00081   2.03668
   R12        2.57857  -0.00010   0.00078  -0.00169  -0.00140   2.57718
   R13        1.91679   0.00007   0.00011  -0.00010   0.00001   1.91679
   R14        2.56004   0.00004   0.00007   0.00066   0.00091   2.56095
   R15        2.03639   0.00023  -0.00015  -0.00037  -0.00052   2.03588
   R16        3.98027  -0.00105  -0.00128   0.01097   0.01140   3.99167
   R17        2.93663  -0.00020   0.00038   0.00006   0.00022   2.93685
   R18        2.07153   0.00003  -0.00225   0.00235   0.00010   2.07163
   R19        2.06972  -0.00008   0.00127  -0.00157  -0.00030   2.06942
   R20        2.07334   0.00004   0.00073  -0.00058   0.00015   2.07348
   R21        2.84101  -0.00043  -0.00134   0.00170   0.00171   2.84272
   R22        2.07026   0.00002   0.00001   0.00005   0.00006   2.07032
   R23        2.07544   0.00002  -0.00003  -0.00025  -0.00029   2.07515
   R24        2.61560  -0.00103  -0.00221   0.00227   0.00273   2.61834
   R25        2.65104   0.00045   0.00010  -0.00180  -0.00243   2.64861
   R26        2.67427  -0.00037  -0.00162   0.00166   0.00174   2.67602
   R27        2.03628   0.00039  -0.00011  -0.00066  -0.00077   2.03551
   R28        2.58137  -0.00053   0.00122  -0.00103  -0.00072   2.58064
   R29        1.91703   0.00003   0.00000   0.00006   0.00006   1.91709
   R30        2.56180   0.00002  -0.00026   0.00028   0.00012   2.56192
   R31        2.03693   0.00005  -0.00017   0.00009  -0.00008   2.03685
   R32        3.99110  -0.00034  -0.00027   0.00888   0.01075   4.00185
   R33        2.91507   0.00044   0.00099   0.00052   0.00124   2.91631
   R34        2.07321   0.00000  -0.00039   0.00056   0.00017   2.07337
   R35        2.07327  -0.00005  -0.00024   0.00050   0.00026   2.07353
   R36        2.06825  -0.00003   0.00034  -0.00065  -0.00032   2.06794
   R37        2.84398   0.00029  -0.00031  -0.00031  -0.00023   2.84374
   R38        2.07814  -0.00003  -0.00008  -0.00029  -0.00038   2.07776
   R39        2.07847  -0.00012  -0.00004  -0.00033  -0.00037   2.07810
   R40        2.61461   0.00002  -0.00114  -0.00048  -0.00066   2.61396
   R41        2.65237   0.00026   0.00059   0.00061   0.00092   2.65329
   R42        2.68158  -0.00009  -0.00095  -0.00241  -0.00270   2.67888
   R43        2.03720   0.00004  -0.00015  -0.00006  -0.00021   2.03700
   R44        2.58444   0.00009   0.00052  -0.00046  -0.00045   2.58399
   R45        1.91739   0.00003   0.00003   0.00010   0.00013   1.91752
   R46        2.55548   0.00042   0.00061   0.00121   0.00176   2.55724
   R47        2.03712   0.00001   0.00002   0.00003   0.00005   2.03717
   R48        3.98416  -0.00011  -0.00030  -0.00304  -0.00276   3.98140
   R49        1.84606   0.00068   0.00048   0.00079   0.00127   1.84733
   R50        1.85442  -0.00400  -0.00044  -0.00840  -0.00884   1.84558
   R51        4.18224  -0.00340  -0.00900  -0.00878  -0.01778   4.16446
    A1        1.91570  -0.00010  -0.00122   0.00069  -0.00053   1.91517
    A2        1.93954   0.00010   0.00080  -0.00047   0.00033   1.93987
    A3        1.95347  -0.00004  -0.00044   0.00070   0.00026   1.95374
    A4        1.88621   0.00001   0.00084  -0.00084   0.00000   1.88621
    A5        1.87666   0.00008  -0.00098   0.00089  -0.00009   1.87657
    A6        1.88991  -0.00004   0.00101  -0.00099   0.00002   1.88993
    A7        1.96587  -0.00014  -0.00277  -0.00222  -0.00207   1.96380
    A8        1.91013   0.00000  -0.00016   0.00223   0.00192   1.91205
    A9        1.91453   0.00004   0.00216  -0.00237  -0.00169   1.91284
   A10        1.89101   0.00018   0.00066   0.00170   0.00144   1.89245
   A11        1.92063  -0.00001   0.00054   0.00046   0.00013   1.92076
   A12        1.85840  -0.00006  -0.00036   0.00044   0.00046   1.85887
   A13        2.30157  -0.00024  -0.00291   0.00166   0.00089   2.30246
   A14        2.14985   0.00003   0.00226  -0.00213  -0.00148   2.14837
   A15        1.83026   0.00021   0.00023  -0.00009  -0.00014   1.83012
   A16        1.91478  -0.00040   0.00070  -0.00075  -0.00013   1.91465
   A17        2.23511  -0.00007  -0.00131   0.00069  -0.00062   2.23449
   A18        2.13312   0.00046   0.00066  -0.00013   0.00055   2.13367
   A19        1.91257   0.00017  -0.00064   0.00125   0.00089   1.91346
   A20        2.18280   0.00004   0.00034  -0.00044  -0.00028   2.18252
   A21        2.18772  -0.00021   0.00045  -0.00083  -0.00058   2.18714
   A22        1.91142  -0.00068  -0.00020   0.00020   0.00092   1.91234
   A23        2.17588   0.00028  -0.00017  -0.00217  -0.00285   2.17303
   A24        2.19586   0.00040   0.00045   0.00200   0.00195   2.19781
   A25        1.85556   0.00071  -0.00008  -0.00052  -0.00143   1.85413
   A26        2.19132   0.00173  -0.00238   0.01279   0.01451   2.20583
   A27        2.23014  -0.00244   0.00222  -0.01038  -0.01109   2.21905
   A28        1.93859   0.00014   0.00123  -0.00106   0.00017   1.93876
   A29        1.91717  -0.00019  -0.00061   0.00064   0.00003   1.91720
   A30        1.95150  -0.00005  -0.00076   0.00008  -0.00068   1.95082
   A31        1.88647   0.00002   0.00058  -0.00035   0.00023   1.88670
   A32        1.88982  -0.00004   0.00080  -0.00074   0.00006   1.88988
   A33        1.87807   0.00013  -0.00126   0.00147   0.00022   1.87829
   A34        1.96714  -0.00066  -0.00421   0.00116   0.00011   1.96725
   A35        1.90845   0.00015  -0.00015   0.00104   0.00085   1.90930
   A36        1.91426   0.00026   0.00257  -0.00269  -0.00184   1.91242
   A37        1.89148   0.00036   0.00130   0.00130   0.00163   1.89311
   A38        1.92159   0.00004   0.00092  -0.00101  -0.00106   1.92053
   A39        1.85752  -0.00012  -0.00025   0.00023   0.00039   1.85791
   A40        2.29543  -0.00001  -0.00284   0.00284   0.00334   2.29877
   A41        2.15598  -0.00031   0.00208  -0.00300  -0.00374   2.15224
   A42        1.82961   0.00031   0.00010  -0.00010  -0.00023   1.82937
   A43        1.91707  -0.00059   0.00083  -0.00124  -0.00093   1.91614
   A44        2.23202   0.00048  -0.00027  -0.00073  -0.00068   2.23134
   A45        2.13336   0.00012  -0.00069   0.00245   0.00205   2.13541
   A46        1.91260   0.00020  -0.00050   0.00151   0.00144   1.91405
   A47        2.18353   0.00000   0.00009  -0.00019  -0.00033   2.18320
   A48        2.18705  -0.00020   0.00044  -0.00132  -0.00111   2.18594
   A49        1.91245  -0.00089  -0.00074  -0.00034   0.00009   1.91254
   A50        2.17447   0.00028  -0.00011  -0.00214  -0.00289   2.17157
   A51        2.19627   0.00062   0.00092   0.00250   0.00279   2.19906
   A52        1.85298   0.00098   0.00030   0.00022  -0.00032   1.85266
   A53        2.19024  -0.00020  -0.00671   0.00664   0.00631   2.19655
   A54        2.23739  -0.00078   0.00561  -0.00669  -0.00582   2.23156
   A55        1.94641   0.00002  -0.00012  -0.00016  -0.00028   1.94613
   A56        1.94717  -0.00011  -0.00021  -0.00036  -0.00057   1.94660
   A57        1.91649   0.00009  -0.00027   0.00085   0.00058   1.91707
   A58        1.89832   0.00003   0.00051   0.00042   0.00092   1.89924
   A59        1.87605  -0.00003   0.00007  -0.00005   0.00002   1.87607
   A60        1.87672   0.00001   0.00004  -0.00070  -0.00066   1.87605
   A61        1.97162   0.00012  -0.00170  -0.00290  -0.00350   1.96811
   A62        1.90999   0.00005   0.00031  -0.00058  -0.00067   1.90932
   A63        1.91055  -0.00015   0.00042   0.00076   0.00096   1.91151
   A64        1.90597  -0.00005   0.00051   0.00020   0.00037   1.90634
   A65        1.90609   0.00004   0.00058   0.00203   0.00226   1.90835
   A66        1.85604  -0.00001  -0.00002   0.00071   0.00084   1.85688
   A67        2.30174  -0.00027  -0.00184  -0.00412  -0.00450   2.29725
   A68        2.14977   0.00043   0.00204   0.00430   0.00490   2.15467
   A69        1.83166  -0.00016  -0.00022  -0.00015  -0.00040   1.83126
   A70        1.91299   0.00020   0.00079   0.00032   0.00072   1.91371
   A71        2.24140  -0.00013  -0.00029  -0.00064  -0.00076   2.24064
   A72        2.12878  -0.00007  -0.00043   0.00030   0.00004   2.12882
   A73        1.91204   0.00015  -0.00006   0.00010   0.00022   1.91226
   A74        2.18624  -0.00010  -0.00017  -0.00047  -0.00071   2.18553
   A75        2.18488  -0.00005   0.00020   0.00036   0.00049   2.18536
   A76        1.91197  -0.00018  -0.00052  -0.00094  -0.00109   1.91089
   A77        2.17142   0.00015  -0.00007   0.00184   0.00159   2.17301
   A78        2.19975   0.00002   0.00055  -0.00088  -0.00050   2.19925
   A79        1.85606  -0.00001   0.00001   0.00074   0.00059   1.85664
   A80        2.14606   0.00144  -0.00085   0.00623   0.00777   2.15383
   A81        2.28035  -0.00143   0.00064  -0.00683  -0.00817   2.27217
   A82        1.94607  -0.00038  -0.00128  -0.00103  -0.00259   1.94348
   A83        2.19775   0.00087   0.00220   0.00496   0.00688   2.20464
   A84        2.13657  -0.00046  -0.00239   0.00117  -0.00150   2.13507
   A85        1.90045  -0.00075  -0.01298  -0.01459  -0.01958   1.88087
   A86        1.86379   0.00008   0.00370  -0.00369  -0.00230   1.86149
   A87        2.03792  -0.00014   0.00387   0.00116   0.00266   2.04057
   A88        1.82182  -0.00009  -0.00242   0.00341   0.00122   1.82304
   A89        1.82157   0.00012   0.00122   0.00602   0.00429   1.82586
   A90        2.00397   0.00068   0.00383   0.00683   0.01143   2.01540
    D1        3.12997   0.00006  -0.00146   0.00608   0.00493   3.13490
    D2        1.02531  -0.00008  -0.00033   0.00384   0.00313   1.02845
    D3       -1.00760  -0.00003  -0.00103   0.00339   0.00244  -1.00517
    D4        1.04455   0.00005  -0.00222   0.00698   0.00507   1.04962
    D5       -1.06010  -0.00009  -0.00109   0.00474   0.00327  -1.05683
    D6       -3.09302  -0.00004  -0.00180   0.00429   0.00258  -3.09044
    D7       -1.07088   0.00006  -0.00378   0.00810   0.00463  -1.06625
    D8        3.10765  -0.00008  -0.00265   0.00586   0.00283   3.11049
    D9        1.07474  -0.00003  -0.00335   0.00541   0.00214   1.07688
   D10       -1.80184   0.00003   0.00761   0.00824   0.01426  -1.78758
   D11        1.27132  -0.00004   0.00481  -0.00448  -0.00047   1.27085
   D12        0.31375   0.00006   0.00603   0.01080   0.01633   0.33009
   D13       -2.89627  -0.00001   0.00323  -0.00193   0.00160  -2.89467
   D14        2.33915   0.00008   0.00631   0.01253   0.01778   2.35694
   D15       -0.87087   0.00002   0.00352  -0.00019   0.00305  -0.86782
   D16        3.06683   0.00048  -0.00204  -0.00223  -0.00190   3.06493
   D17       -0.09465   0.00021   0.00173  -0.01333  -0.01136  -0.10601
   D18       -0.01551   0.00054   0.00036   0.00887   0.01091  -0.00460
   D19        3.10620   0.00027   0.00413  -0.00224   0.00145   3.10765
   D20       -3.08280  -0.00023   0.00380  -0.00027   0.00189  -3.08091
   D21        0.07323  -0.00009  -0.00136   0.00102  -0.00098   0.07225
   D22        0.00609  -0.00030   0.00159  -0.00999  -0.00939  -0.00330
   D23       -3.12107  -0.00016  -0.00357  -0.00869  -0.01226  -3.13333
   D24        0.01939  -0.00058  -0.00219  -0.00466  -0.00861   0.01078
   D25       -3.01052  -0.00042  -0.00418  -0.02081  -0.02747  -3.03799
   D26       -3.10370  -0.00032  -0.00569   0.00566   0.00022  -3.10348
   D27        0.14958  -0.00016  -0.00768  -0.01049  -0.01864   0.13094
   D28        0.00599  -0.00006  -0.00305   0.00749   0.00435   0.01034
   D29       -3.12820   0.00015  -0.00634   0.00314  -0.00179  -3.12999
   D30        3.13309  -0.00020   0.00210   0.00619   0.00723   3.14033
   D31       -0.00109   0.00002  -0.00118   0.00185   0.00109   0.00000
   D32       -0.01527   0.00038   0.00317  -0.00178   0.00251  -0.01276
   D33        3.01135   0.00058   0.00342   0.01684   0.02374   3.03509
   D34        3.11881   0.00017   0.00641   0.00261   0.00874   3.12755
   D35       -0.13776   0.00036   0.00666   0.02122   0.02996  -0.10780
   D36        1.06613  -0.00018   0.01609  -0.01539   0.00116   1.06729
   D37        3.02395  -0.00059   0.00973  -0.02005  -0.00749   3.01646
   D38       -0.98978   0.00031   0.02058  -0.01299   0.00850  -0.98127
   D39       -1.93972  -0.00027   0.01497  -0.03614  -0.02271  -1.96243
   D40        0.01810  -0.00069   0.00862  -0.04080  -0.03136  -0.01326
   D41        2.28756   0.00022   0.01946  -0.03374  -0.01537   2.27220
   D42       -1.03916  -0.00012   0.00026  -0.00231  -0.00241  -1.04157
   D43        1.06575   0.00001  -0.00093   0.00082   0.00032   1.06607
   D44        3.09649   0.00010   0.00014   0.00015   0.00022   3.09672
   D45       -3.12525  -0.00011  -0.00084  -0.00162  -0.00282  -3.12807
   D46       -1.02034   0.00002  -0.00204   0.00151  -0.00010  -1.02043
   D47        1.01040   0.00011  -0.00097   0.00085  -0.00019   1.01021
   D48        1.07411  -0.00011   0.00162  -0.00394  -0.00268   1.07143
   D49       -3.10416   0.00002   0.00042  -0.00081   0.00005  -3.10412
   D50       -1.07342   0.00011   0.00150  -0.00147  -0.00005  -1.07347
   D51        1.68228   0.00002  -0.00663  -0.01643  -0.02120   1.66108
   D52       -1.37743   0.00009   0.00052  -0.01152  -0.00991  -1.38734
   D53       -0.43233   0.00000  -0.00464  -0.01938  -0.02346  -0.45579
   D54        2.79115   0.00007   0.00250  -0.01446  -0.01218   2.77897
   D55       -2.45747  -0.00008  -0.00560  -0.01984  -0.02427  -2.48174
   D56        0.76601  -0.00001   0.00155  -0.01492  -0.01299   0.75302
   D57       -3.05984  -0.00012   0.00510   0.00088   0.00395  -3.05590
   D58        0.04097   0.00012   0.00463   0.01421   0.01878   0.05975
   D59        0.01116  -0.00021  -0.00102  -0.00350  -0.00597   0.00519
   D60        3.11198   0.00003  -0.00148   0.00984   0.00886   3.12084
   D61        3.06910   0.00004  -0.00481  -0.00054  -0.00382   3.06528
   D62       -0.07373   0.00002  -0.00201   0.00039  -0.00091  -0.07464
   D63       -0.00910   0.00010   0.00081   0.00310   0.00469  -0.00441
   D64        3.13126   0.00008   0.00361   0.00403   0.00760   3.13885
   D65       -0.00924   0.00023   0.00087   0.00264   0.00511  -0.00413
   D66        3.06033   0.00024   0.00040   0.00453   0.00720   3.06753
   D67       -3.11279   0.00000   0.00113  -0.00972  -0.00868  -3.12147
   D68       -0.04322   0.00001   0.00066  -0.00783  -0.00659  -0.04982
   D69        0.00364   0.00004  -0.00030  -0.00157  -0.00166   0.00198
   D70       -3.14103   0.00000   0.00298   0.00582   0.00761  -3.13342
   D71       -3.13671   0.00005  -0.00310  -0.00250  -0.00457  -3.14128
   D72        0.00180   0.00001   0.00017   0.00489   0.00470   0.00650
   D73        0.00332  -0.00016  -0.00034  -0.00061  -0.00205   0.00127
   D74       -3.06365  -0.00021   0.00159  -0.00332  -0.00487  -3.06852
   D75       -3.13515  -0.00012  -0.00362  -0.00811  -0.01149   3.13655
   D76        0.08107  -0.00016  -0.00169  -0.01082  -0.01431   0.06676
   D77       -0.69812   0.00002   0.00905  -0.03557  -0.02716  -0.72529
   D78       -2.68357   0.00030   0.01112  -0.02674  -0.01682  -2.70039
   D79        1.49012  -0.00049   0.00740  -0.03870  -0.03226   1.45786
   D80        2.35542   0.00011   0.00754  -0.03278  -0.02423   2.33119
   D81        0.36997   0.00039   0.00961  -0.02395  -0.01389   0.35608
   D82       -1.73952  -0.00040   0.00589  -0.03591  -0.02932  -1.76885
   D83       -1.06420   0.00003  -0.00128   0.00226   0.00094  -1.06326
   D84        3.09153  -0.00002  -0.00101   0.00439   0.00331   3.09484
   D85        1.06381   0.00005  -0.00140   0.00343   0.00214   1.06594
   D86        1.06246   0.00000  -0.00086   0.00243   0.00152   1.06398
   D87       -1.06499  -0.00005  -0.00059   0.00455   0.00390  -1.06109
   D88       -3.09272   0.00003  -0.00098   0.00359   0.00273  -3.08999
   D89        3.14138   0.00000  -0.00112   0.00188   0.00072  -3.14109
   D90        1.01393  -0.00005  -0.00085   0.00400   0.00309   1.01702
   D91       -1.01380   0.00003  -0.00123   0.00304   0.00192  -1.01188
   D92        0.02566  -0.00011  -0.00222  -0.00329  -0.00542   0.02024
   D93       -3.12105  -0.00012  -0.00253   0.00561   0.00334  -3.11771
   D94        2.15537   0.00000  -0.00260  -0.00584  -0.00837   2.14700
   D95       -0.99134  -0.00002  -0.00291   0.00305   0.00039  -0.99095
   D96       -2.10485  -0.00003  -0.00202  -0.00374  -0.00590  -2.11075
   D97        1.03163  -0.00004  -0.00233   0.00515   0.00286   1.03449
   D98       -3.13680  -0.00032  -0.00009   0.00181   0.00196  -3.13484
   D99        0.01022  -0.00003  -0.00371   0.00644   0.00256   0.01278
   D100       0.00923  -0.00031   0.00022  -0.00590  -0.00562   0.00361
   D101      -3.12694  -0.00002  -0.00340  -0.00127  -0.00502  -3.13196
   D102       3.14043   0.00019  -0.00051  -0.00186  -0.00254   3.13790
   D103      -0.00849   0.00006  -0.00059  -0.00253  -0.00325  -0.01174
   D104      -0.00511   0.00018  -0.00068   0.00498   0.00423  -0.00088
   D105       3.12915   0.00005  -0.00076   0.00431   0.00351   3.13267
   D106      -0.01008   0.00033   0.00031   0.00475   0.00503  -0.00505
   D107       3.09462   0.00035   0.00303   0.00799   0.00992   3.10454
   D108       3.12650   0.00006   0.00375   0.00047   0.00447   3.13097
   D109      -0.05198   0.00008   0.00647   0.00371   0.00936  -0.04262
   D110      -0.00110   0.00003   0.00091  -0.00217  -0.00120  -0.00230
   D111       3.13148  -0.00010  -0.00056   0.00010  -0.00057   3.13091
   D112      -3.13537   0.00015   0.00102  -0.00149  -0.00048  -3.13585
   D113      -0.00279   0.00002  -0.00046   0.00077   0.00015  -0.00263
   D114       0.00672  -0.00021  -0.00074  -0.00153  -0.00229   0.00443
   D115      -3.09408  -0.00032  -0.00202  -0.00552  -0.00812  -3.10220
   D116      -3.12568  -0.00008   0.00076  -0.00386  -0.00294  -3.12863
   D117       0.05671  -0.00019  -0.00051  -0.00785  -0.00877   0.04793
   D118      -1.10532   0.00030   0.02974  -0.03761  -0.01077  -1.11609
   D119       0.90601  -0.00056   0.01727  -0.05409  -0.03323   0.87278
   D120       2.88925  -0.00014   0.01956  -0.04145  -0.02168   2.86756
   D121       1.98960   0.00038   0.03194  -0.03323  -0.00430   1.98530
   D122      -2.28225  -0.00048   0.01948  -0.04970  -0.02676  -2.30901
   D123      -0.29901  -0.00006   0.02177  -0.03707  -0.01521  -0.31422
   D124      -0.95625  -0.00070   0.01346  -0.00571   0.01018  -0.94606
   D125      -3.05464   0.00024   0.02567   0.00767   0.03026  -3.02438
   D126       1.24516  -0.00006   0.02330  -0.00344   0.02048   1.26564
   D127       2.09818  -0.00031   0.01886   0.07388   0.09518   2.19336
   D128      -0.00022   0.00063   0.03107   0.08725   0.11526   0.11504
   D129      -1.98360   0.00034   0.02870   0.07615   0.10548  -1.87812
         Item               Value     Threshold  Converged?
 Maximum Force            0.003998     0.000450     NO 
 RMS     Force            0.000481     0.000300     NO 
 Maximum Displacement     0.202857     0.001800     NO 
 RMS     Displacement     0.041217     0.001200     NO 
 Predicted change in Energy=-2.372345D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384201   -2.648105    3.075848
      2          6           0       -3.214397   -3.194023    1.631322
      3          6           0       -1.966125   -2.686034    0.967288
      4          6           0       -1.759286   -1.700125    0.018055
      5          7           0       -0.680122   -3.126631    1.314499
      6          6           0        0.250647   -2.433883    0.597790
      7          7           0       -0.370731   -1.537101   -0.206093
      8          6           0       -2.046012    4.208466    2.700646
      9          6           0       -2.177890    4.323121    1.156388
     10          6           0       -1.163118    3.489080    0.423215
     11          6           0       -1.231543    2.212296   -0.110572
     12          7           0        0.168843    3.884059    0.237999
     13          6           0        0.864508    2.881514   -0.375077
     14          7           0        0.038845    1.831540   -0.607000
     15          6           0        5.226590    0.279542    2.435484
     16          6           0        5.719563   -0.134903    1.033050
     17          6           0        4.603856   -0.227521    0.027479
     18          6           0        3.245686    0.010457    0.137522
     19          7           0        4.796322   -0.612907   -1.308867
     20          6           0        3.596746   -0.604522   -1.965148
     21          7           0        2.616998   -0.230164   -1.110055
     22          1           0       -4.308467   -3.040208    3.512977
     23          1           0       -3.443474   -1.553490    3.080515
     24          1           0       -2.555588   -2.950856    3.728688
     25          1           0       -4.075770   -2.896472    1.023311
     26          1           0       -3.210487   -4.292214    1.650598
     27          1           0       -2.499496   -1.131715   -0.521001
     28          1           0       -0.476771   -3.857015    1.988324
     29          1           0        1.314527   -2.587846    0.669306
     30          1           0       -2.178301    3.171839    3.031831
     31          1           0       -2.813108    4.821158    3.185824
     32          1           0       -1.068183    4.560212    3.052871
     33          1           0       -3.179016    3.998833    0.851678
     34          1           0       -2.087249    5.375621    0.856552
     35          1           0       -2.084808    1.555878   -0.146544
     36          1           0        0.556238    4.778651    0.518723
     37          1           0        1.912013    2.930791   -0.624235
     38          1           0        4.752199    1.268729    2.418995
     39          1           0        4.513641   -0.448163    2.843082
     40          1           0        6.073648    0.332486    3.126278
     41          1           0        6.230144   -1.106510    1.097849
     42          1           0        6.469866    0.586952    0.679102
     43          1           0        2.691016    0.334659    1.003070
     44          1           0        5.689640   -0.853413   -1.725727
     45          1           0        3.468592   -0.852411   -3.006430
     46          8           0       -0.106435    0.042321   -3.517940
     47          1           0       -0.108329   -0.694805   -4.160026
     48          1           0       -0.436688    0.867446   -3.922815
     49         42           0        0.538899   -0.061685   -1.413378
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553550   0.000000
     3  C    2.541339   1.502390   0.000000
     4  C    3.590142   2.636610   1.384140   0.000000
     5  N    3.262419   2.554890   1.403027   2.209136   0.000000
     6  C    4.404405   3.694933   2.261456   2.216827   1.363782
     7  N    4.592001   3.769340   2.289575   1.415946   2.221380
     8  C    6.996006   7.570035   7.109503   6.495380   7.588854
     9  C    7.330587   7.603115   7.014902   6.144145   7.600467
    10  C    7.045191   7.094444   6.250829   5.239028   6.692929
    11  C    6.197638   6.016161   5.069026   3.949949   5.553290
    12  N    7.959064   7.967868   6.946659   5.911783   7.143484
    13  C    7.780559   7.587836   6.388428   5.294361   6.429490
    14  N    6.734080   6.391396   5.187172   4.012060   5.365867
    15  C    9.117396   9.163110   7.917410   7.652810   6.909983
    16  C    9.662698   9.462123   8.098295   7.708003   7.070051
    17  C    8.885991   8.514547   7.077582   6.531326   6.162928
    18  C    7.723802   7.364292   5.926427   5.290568   5.161256
    19  N    9.502038   8.915070   7.430304   6.776338   6.572085
    20  C    8.849944   8.125994   6.624002   5.815541   5.950523
    21  N    7.706012   7.092585   5.599255   4.752396   5.013879
    22  H    1.095031   2.182035   3.477432   4.528645   4.243307
    23  H    1.096229   2.200906   2.816193   3.498093   3.637265
    24  H    1.097478   2.211811   2.836006   3.995901   3.062119
    25  H    2.180106   1.095526   2.120855   2.794259   3.415873
    26  H    2.182799   1.098367   2.143634   3.389707   2.806118
    27  H    4.002433   3.065402   2.217069   1.077767   3.264792
    28  H    3.331265   2.839296   2.152182   3.190451   1.014324
    29  H    5.279501   4.669483   3.295620   3.265043   2.164530
    30  H    5.943727   6.599934   6.214662   5.744080   6.698096
    31  H    7.491872   8.174390   7.873831   7.326148   8.439125
    32  H    7.571282   8.170386   7.593684   6.991392   7.890505
    33  H    7.012191   7.235073   6.794991   5.932005   7.565111
    34  H    8.425411   8.678106   8.063325   7.132799   8.630064
    35  H    5.453963   5.195993   4.387314   3.276372   5.102321
    36  H    8.787643   8.889269   7.892087   6.898323   8.040853
    37  H    8.536075   8.299455   7.008681   5.944438   6.868057
    38  H    9.053953   9.165328   7.929910   7.548380   7.074546
    39  H    8.201820   8.290397   7.107322   6.992696   6.040359
    40  H    9.916521  10.046837   8.854978   8.668760   7.801374
    41  H    9.936027   9.687190   8.348099   8.083893   7.202750
    42  H   10.644840  10.439705   9.053255   8.566600   8.081878
    43  H    7.078245   6.907981   5.551110   4.991572   4.841703
    44  H   10.421643   9.799495   8.319950   7.697025   7.415145
    45  H    9.336991   8.464882   6.977733   6.098921   6.407366
    46  O    7.839655   6.829953   5.569528   4.274493   5.807224
    47  H    8.179523   7.030893   5.805665   4.603551   6.017570
    48  H    8.368287   7.420218   6.235343   4.885912   6.591007
    49  Mo   6.498726   5.759251   4.339346   3.164670   4.280329
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.355197   0.000000
     8  C    7.336037   6.653363   0.000000
     9  C    7.201869   6.282068   1.554114   0.000000
    10  C    6.091855   5.127026   2.546313   1.504304   0.000000
    11  C    4.928047   3.848129   3.542739   2.637488   1.385564
    12  N    6.328708   5.466017   3.327980   2.558001   1.401583
    13  C    5.438450   4.591136   4.437566   3.698621   2.262227
    14  N    4.437365   3.417048   4.575689   3.772456   2.292051
    15  C    5.958171   6.450436   8.270277   8.533050   7.428238
    16  C    5.948428   6.371288   9.052617   9.069672   7.802336
    17  C    4.913625   5.149375   8.428792   8.244686   6.872242
    18  C    3.893187   3.948605   7.224607   7.003737   5.623165
    19  N    5.254946   5.363644   9.281129   8.892776   7.439174
    20  C    4.594736   4.439015   8.762146   8.208049   6.717005
    21  N    3.656874   3.384044   7.481078   6.990001   5.520232
    22  H    5.445316   5.621083   7.636875   8.019444   7.878543
    23  H    4.537130   4.499313   5.941156   6.311776   6.139119
    24  H    4.236123   4.717500   7.250685   7.724644   7.371425
    25  H    4.371835   4.133599   7.577170   7.466068   7.044070
    26  H    4.067094   4.370603   8.644083   8.691059   8.139209
    27  H    3.242009   2.189782   6.253174   5.715969   4.901958
    28  H    2.118496   3.195107   8.247539   8.396460   7.542264
    29  H    1.077339   2.170365   7.849167   7.758588   6.567215
    30  H    6.576356   5.993795   1.096257   2.200622   2.817112
    31  H    8.289761   7.609059   1.095092   2.184069   3.482659
    32  H    7.528884   6.948706   1.097241   2.210047   2.841026
    33  H    7.294305   6.296976   2.178607   1.095566   2.123035
    34  H    8.156045   7.201484   2.182804   1.098123   2.144957
    35  H    4.682582   3.536683   3.891558   3.060054   2.216170
    36  H    7.219438   6.424434   3.443487   2.844219   2.151348
    37  H    5.747452   5.034661   5.324776   4.672954   3.296250
    38  H    6.106561   6.403763   7.411953   7.677865   6.626014
    39  H    5.211290   5.860064   8.045715   8.389677   7.320057
    40  H    6.924838   7.492000   9.007400   9.375154   8.345143
    41  H    6.145435   6.742198   9.965575  10.008964   8.731260
    42  H    6.914531   7.217266   9.472179   9.432414   8.170083
    43  H    3.712745   3.786800   6.350399   6.295838   5.014074
    44  H    6.122031   6.285286  10.249669   9.848915   8.392585
    45  H    5.083958   4.801155   9.412441   8.717680   7.215520
    46  O    4.816465   3.678690   7.732369   6.668247   5.341294
    47  H    5.078393   4.051160   8.652485   7.597823   6.294725
    48  H    5.639776   4.427213   7.590953   6.385277   5.127244
    49  Mo   3.123333   2.112301   6.468474   5.762913   4.344867
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208478   0.000000
    13  C    2.216133   1.365617   0.000000
    14  N    1.416087   2.223457   1.355712   0.000000
    15  C    7.205929   6.588041   5.804935   6.211127   0.000000
    16  C    7.425300   6.898888   5.886692   6.231149   1.543246
    17  C    6.326424   6.051343   4.879638   5.047932   2.538385
    18  C    4.995520   4.947914   3.765067   3.762245   3.045820
    19  N    6.764084   6.635439   5.342480   5.394582   3.873211
    20  C    5.889507   6.062321   4.705943   4.520799   4.775304
    21  N    4.666459   4.973685   3.646087   3.339245   4.431774
    22  H    7.084234   8.872275   8.771740   7.720573  10.153769
    23  H    5.408958   7.120090   7.083014   6.097765   8.885160
    24  H    6.568954   8.143925   7.909139   6.957053   8.524678
    25  H    5.956075   8.037976   7.729615   6.476269   9.930518
    26  H    7.023290   8.959172   8.495370   7.290766   9.628150
    27  H    3.599801   5.731850   5.238685   3.902749   8.391951
    28  H    6.466187   7.962706   7.265842   6.273852   7.059701
    29  H    5.489267   6.586667   5.586336   4.773604   5.161931
    30  H    3.419323   3.717774   4.577117   4.466904   7.972039
    31  H    4.491519   4.296494   5.474221   5.608652   9.264234
    32  H    3.942939   3.148162   4.278335   4.697427   7.637373
    33  H    2.812524   3.405575   4.370746   4.144820   9.327153
    34  H    3.416751   2.774404   4.055904   4.384379   9.052916
    35  H    1.077145   3.263012   3.241605   2.190414   7.858272
    36  H    3.190352   1.014482   2.119679   3.196938   6.762259
    37  H    3.265275   2.165827   1.077856   2.171959   5.232344
    38  H    6.564616   5.709978   5.051935   5.629308   1.097183
    39  H    6.986362   6.665725   5.895716   6.092940   1.097263
    40  H    8.208330   7.471449   6.774375   7.252818   1.094306
    41  H    8.255394   7.898386   6.845721   7.061928   2.171987
    42  H    7.910564   7.125193   6.147873   6.675409   2.173733
    43  H    4.489118   4.420965   3.423724   3.444849   2.912728
    44  H    7.740160   7.535188   6.249467   6.355471   4.337474
    45  H    6.314245   6.621843   5.258086   4.972325   5.829778
    46  O    4.193425   5.379759   4.345266   3.419939   7.996292
    47  H    5.109885   6.354955   5.297387   4.362118   8.538821
    48  H    4.119904   5.174842   4.282058   3.485718   8.535005
    49  Mo   3.162714   4.293354   3.137915   2.117687   6.074917
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504843   0.000000
    18  C    2.634989   1.383245   0.000000
    19  N    2.562311   1.404060   2.210225   0.000000
    20  C    3.703524   2.264280   2.218708   1.367391   0.000000
    21  N    3.771987   2.289453   1.417602   2.221592   1.353232
    22  H   10.730900   9.974437   8.818473  10.584854   9.921432
    23  H    9.495564   8.708544   7.473420   9.383262   8.713436
    24  H    9.147359   8.507240   7.437784   9.213769   8.704957
    25  H   10.177176   9.135145   7.927079   9.453451   8.547013
    26  H    9.869671   8.956573   7.904717   9.295414   8.544655
    27  H    8.423873   7.181643   5.894516   7.356551   6.287102
    28  H    7.291174   6.544532   5.677983   7.014357   6.542338
    29  H    5.055055   4.099117   3.280754   4.465025   4.010293
    30  H    8.792378   8.159622   6.913103   9.044961   8.519499
    31  H   10.099676   9.511870   8.315286  10.374716   9.851739
    32  H    8.496898   8.015448   6.914405   8.954235   8.580009
    33  H    9.813531   8.894632   7.595654   9.462669   8.662352
    34  H    9.557371   8.766610   7.598828   9.377369   8.719628
    35  H    8.072075   6.924523   5.557264   7.307843   6.344659
    36  H    7.146151   6.456492   5.487633   7.098400   6.662796
    37  H    5.161638   4.200676   3.299592   4.620146   4.139422
    38  H    2.197002   2.824910   3.009642   4.176057   4.905594
    39  H    2.197406   2.825676   3.022929   4.164821   4.897370
    40  H    2.173805   3.475119   4.127194   4.711246   5.738959
    41  H    1.099505   2.136148   3.328188   2.844604   4.070471
    42  H    1.099686   2.137749   3.319788   2.862242   4.082461
    43  H    3.064879   2.219635   1.077933   3.267300   3.242334
    44  H    2.850965   2.155087   3.192316   1.014709   2.121197
    45  H    4.679646   3.299078   3.267823   2.168398   1.078026
    46  O    7.394942   5.901665   4.959852   5.417227   4.067323
    47  H    7.825974   6.321253   5.496884   5.673748   4.307345
    48  H    7.966475   6.496988   5.548030   6.033950   4.718870
    49  Mo   5.729716   4.315952   3.120447   4.294230   3.154290
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.788107   0.000000
    23  H    7.486079   1.773574   0.000000
    24  H    7.587571   1.768361   1.777949   0.000000
    25  H    7.513560   2.504644   2.536826   3.103704   0.000000
    26  H    7.621092   2.498306   3.098315   2.558632   1.757925
    27  H    5.228602   4.815361   3.746987   4.623016   2.825581
    28  H    5.685543   4.204002   3.911577   2.858579   3.847946
    29  H    3.228191   6.317369   5.433452   4.946654   5.410718
    30  H    7.191921   6.584727   4.892011   6.173763   6.667753
    31  H    8.570676   8.009008   6.406606   7.795206   8.113729
    32  H    7.338815   8.275115   6.558973   7.686693   8.292576
    33  H    7.438185   7.609616   5.988818   7.547452   6.955490
    34  H    7.577751   9.100361   7.402563   8.820359   8.509379
    35  H    5.121062   6.281780   4.682740   5.962358   5.015566
    36  H    5.655782   9.683257   7.915585   8.929312   8.978731
    37  H    3.274853   9.563666   7.906654   8.573282   8.516157
    38  H    4.388616  10.092542   8.693192   8.539551   9.860520
    39  H    4.389997   9.219384   8.037027   7.551276   9.115030
    40  H    5.496500  10.923045   9.702299   9.252402  10.856303
    41  H    4.324078  10.983367   9.884819   9.354786  10.460468
    42  H    4.325893  11.720051  10.422216  10.162424  11.111397
    43  H    2.188561   8.165912   6.746321   6.763908   7.498667
    44  H    3.195094  11.497314  10.344266  10.106122  10.348649
    45  H    2.169941  10.381318   9.236832   9.276639   8.793998
    46  O    3.645442   8.751734   7.564526   8.214078   6.709329
    47  H    4.116506   9.056326   8.017853   8.562164   6.888752
    48  H    4.294341   9.249401   7.996770   8.809919   7.202372
    49  Mo   2.106866   7.525791   6.187072   6.660631   5.938741
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.900013   0.000000
    28  H    2.788667   4.220827   0.000000
    29  H    4.933919   4.252519   2.561122   0.000000
    30  H    7.660634   5.589844   7.306771   7.138301   0.000000
    31  H    9.250319   7.019659   9.066597   8.846671   1.773964
    32  H    9.215275   6.871627   8.504866   7.902748   1.777747
    33  H    8.329509   5.354299   8.385013   7.975559   2.537404
    34  H    9.765204   6.664310   9.440133   8.661637   3.097868
    35  H    6.220696   2.745057   6.036792   5.421397   3.566811
    36  H    9.886858   6.734312   8.820519   7.406954   4.046636
    37  H    9.142575   5.998001   7.655459   5.699613   5.491410
    38  H    9.742633   8.184912   7.334906   5.454555   7.213128
    39  H    8.709817   7.808226   6.103695   4.420167   7.610659
    40  H   10.476672   9.431082   7.858425   6.100351   8.727285
    41  H    9.978966   8.878509   7.303488   5.151825   9.630499
    42  H   10.883901   9.211053   8.349770   6.054499   9.327795
    43  H    7.526951   5.604860   5.345627   3.247639   5.989633
    44  H   10.121126   8.281954   7.800027   5.280725  10.037007
    45  H    8.839132   6.470969   7.038544   4.600301   9.194704
    46  O    7.425438   4.010829   6.757286   5.144895   7.548908
    47  H    7.505204   4.376193   6.923693   5.378715   8.423689
    48  H    8.085727   4.452433   7.567278   6.007776   7.530640
    49  Mo   6.429870   3.342625   5.196892   3.364619   6.131781
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769332   0.000000
    33  H    2.501669   3.100970   0.000000
    34  H    2.501961   2.554839   1.757135   0.000000
    35  H    4.721987   4.505087   2.856881   3.949259   0.000000
    36  H    4.297410   3.018007   3.830287   2.731031   4.219475
    37  H    6.357421   5.005765   5.407181   4.915692   4.253604
    38  H    8.392953   6.716584   8.533119   8.129320   7.308154
    39  H    9.031306   7.502306   9.105957   9.024108   7.516221
    40  H    9.956212   8.299687  10.209197   9.858251   8.875159
    41  H   11.012598   9.444545  10.707821  10.547762   8.819028
    42  H   10.506463   8.845550  10.235802   9.807500   8.648870
    43  H    7.428894   6.015692   6.921442   6.947271   5.061767
    44  H   11.341112   9.889920  10.432659  10.293155   8.290992
    45  H   10.487762   9.305587   9.089018   9.196651   6.694703
    46  O    8.666246   8.031927   6.647428   7.176621   4.191792
    47  H    9.576179   8.975656   7.521737   8.119868   5.008001
    48  H    8.474194   7.918048   6.334171   6.774241   4.177374
    49  Mo   7.498719   6.625106   5.953250   6.450856   3.332449
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561067   0.000000
    38  H    5.791086   4.482226   0.000000
    39  H    6.955809   5.496189   1.784511   0.000000
    40  H    7.550466   6.175495   1.767209   1.767267   0.000000
    41  H    8.195347   6.157242   3.093785   2.534885   2.491931
    42  H    7.250314   5.288317   2.538193   3.095333   2.492069
    43  H    4.953880   3.161465   2.669420   2.705628   3.993772
    44  H    7.944150   5.459300   4.749842   4.735105   5.009568
    45  H    7.253783   4.733963   5.965075   5.955866   6.767600
    46  O    6.258322   4.559706   7.769015   7.877074   9.078725
    47  H    7.231256   5.452389   8.412117   8.394461   9.610536
    48  H    6.000889   4.544713   8.203909   8.486103   9.610429
    49  Mo   5.211734   3.385720   5.848844   5.836557   7.169190
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760860   0.000000
    43  H    3.822484   3.801094   0.000000
    44  H    2.885963   2.909743   4.224879   0.000000
    45  H    4.953367   4.966141   4.253217   2.563837   0.000000
    46  O    7.923229   7.820455   5.324540   6.132606   3.720619
    47  H    8.245666   8.266361   5.962692   6.290264   3.761647
    48  H    8.576142   8.304023   5.859243   6.732046   4.364502
    49  Mo   6.307788   6.322623   3.260049   5.220587   3.427267
                   46         47         48         49
    46  O    0.000000
    47  H    0.977565   0.000000
    48  H    0.976638   1.613914   0.000000
    49  Mo   2.203737   2.892027   2.848215   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.562878   -2.828111    2.032098
      2          6           0       -4.050094   -3.358148    0.664754
      3          6           0       -2.680510   -2.842546    0.324794
      4          6           0       -2.254994   -1.846253   -0.536704
      5          7           0       -1.513985   -3.286521    0.965566
      6          6           0       -0.440552   -2.585693    0.500288
      7          7           0       -0.853681   -1.680363   -0.419637
      8          6           0       -3.193780    4.032562    2.061020
      9          6           0       -2.951894    4.164056    0.531487
     10          6           0       -1.788505    3.338393    0.054271
     11          6           0       -1.723226    2.067502   -0.493781
     12          7           0       -0.452146    3.735781    0.198008
     13          6           0        0.373142    2.740212   -0.240912
     14          7           0       -0.369764    1.692585   -0.675102
     15          6           0        3.941705    0.108995    3.505996
     16          6           0        4.757755   -0.289939    2.258389
     17          6           0        3.915962   -0.371896    1.013712
     18          6           0        2.570335   -0.135550    0.797388
     19          7           0        4.424341   -0.742586   -0.241488
     20          6           0        3.417085   -0.727392   -1.166130
     21          7           0        2.259808   -0.362707   -0.567005
     22          1           0       -5.563843   -3.225253    2.230697
     23          1           0       -4.624736   -1.733631    2.033957
     24          1           0       -3.914079   -3.137730    2.861347
     25          1           0       -4.741431   -3.054229   -0.128886
     26          1           0       -4.047715   -4.456483    0.672826
     27          1           0       -2.846025   -1.272209   -1.231497
     28          1           0       -1.475990   -4.024167    1.660754
     29          1           0        0.575595   -2.740104    0.823185
     30          1           0       -3.398590    2.992335    2.339876
     31          1           0       -4.056614    4.639678    2.354544
     32          1           0       -2.329954    4.380734    2.641120
     33          1           0       -3.849812    3.842814   -0.007784
     34          1           0       -2.795081    5.219800    0.273246
     35          1           0       -2.541060    1.411255   -0.740217
     36          1           0       -0.145970    4.627368    0.572847
     37          1           0        1.449683    2.792531   -0.231100
     38          1           0        3.482220    1.098158    3.386669
     39          1           0        3.153953   -0.623342    3.723058
     40          1           0        4.598273    0.154641    4.380262
     41          1           0        5.240741   -1.262040    2.433476
     42          1           0        5.568925    0.435973    2.102303
     43          1           0        1.823375    0.178998    1.508057
     44          1           0        5.392248   -0.978247   -0.434501
     45          1           0        3.543051   -0.963918   -2.210318
     46          8           0        0.192345   -0.064739   -3.554656
     47          1           0        0.346604   -0.794801   -4.186200
     48          1           0       -0.033609    0.764663   -4.018184
     49         42           0        0.314566   -0.191556   -1.357969
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1874713      0.1484518      0.1180978
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2049.8294930423 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12976 LenP2D=   50991.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001570    0.000744    0.000341 Ang=   0.20 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92460075     A.U. after   16 cycles
            NFock= 16  Conv=0.85D-08     -V/T= 2.0505
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12976 LenP2D=   50991.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000146449   -0.000076584   -0.000493453
      3        6          -0.000202418    0.002219863   -0.000707099
      4        6           0.000308427   -0.001325276    0.000463441
      5        7           0.000385059   -0.000593272    0.000057149
      6        6           0.001826784    0.000750799   -0.000313541
      7        7          -0.001877781    0.000848142   -0.000704042
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000235416   -0.000459173   -0.000493078
     10        6          -0.000648221   -0.001943813    0.000244849
     11        6           0.000512140    0.001677132    0.000074449
     12        7           0.000838631    0.000114571   -0.000174567
     13        6           0.001144662   -0.000157651   -0.000038231
     14        7          -0.001557160    0.000035970    0.000773518
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000154802    0.000066119   -0.000001855
     17        6           0.000245865   -0.000675985   -0.000166470
     18        6           0.000251398    0.000040931   -0.000058809
     19        7           0.000259417    0.000280992    0.000276918
     20        6          -0.000391160   -0.000109358   -0.000249898
     21        7          -0.000380333    0.000341905    0.001387412
     22        1          -0.000040015    0.000061947   -0.000016475
     23        1           0.000068941   -0.000030471    0.000065865
     24        1          -0.000003450    0.000006079   -0.000084825
     25        1          -0.000017224   -0.000165472    0.000213863
     26        1           0.000049616   -0.000057689   -0.000181678
     27        1          -0.000529346    0.000689515    0.000194793
     28        1           0.000122324   -0.000112537   -0.000065519
     29        1           0.000456780    0.000090940   -0.000123536
     30        1           0.000013064    0.000037292    0.000076955
     31        1          -0.000111398   -0.000002697   -0.000124955
     32        1           0.000026844   -0.000062370   -0.000012753
     33        1          -0.000039860    0.000133471    0.000083574
     34        1           0.000059200    0.000044525   -0.000295725
     35        1          -0.000288401   -0.000718903   -0.000063546
     36        1           0.000014801    0.000031185   -0.000085333
     37        1           0.000004701   -0.000088428   -0.000313637
     38        1           0.000003966   -0.000076297    0.000046343
     39        1           0.000052773    0.000112790   -0.000141787
     40        1           0.000078047    0.000047220    0.000022517
     41        1           0.000170332   -0.000017899   -0.000071407
     42        1          -0.000015338   -0.000054481    0.000082663
     43        1          -0.000060549   -0.000033756    0.000060872
     44        1           0.000001899    0.000093810   -0.000050533
     45        1           0.000076199   -0.000021792    0.000012585
     46        8           0.000290858   -0.000848253    0.002628454
     47        1          -0.000201719   -0.000046403   -0.000231551
     48        1          -0.000253612    0.000654476   -0.000009088
     49       42          -0.000420402   -0.000644842   -0.001724712
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002628454 RMS     0.000567536

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002586189 RMS     0.000449552
 Search for a local minimum.
 Step number   8 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8
 DE= -2.29D-04 DEPred=-2.37D-04 R= 9.67D-01
 TightC=F SS=  1.41D+00  RLast= 2.31D-01 DXNew= 3.0514D+00 6.9277D-01
 Trust test= 9.67D-01 RLast= 2.31D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00169   0.00230   0.00230   0.00230   0.00289
     Eigenvalues ---    0.00343   0.00453   0.00531   0.00743   0.00764
     Eigenvalues ---    0.00823   0.01211   0.01317   0.01389   0.01403
     Eigenvalues ---    0.01463   0.01548   0.01818   0.01842   0.01863
     Eigenvalues ---    0.01885   0.01908   0.01925   0.02015   0.02089
     Eigenvalues ---    0.02123   0.02167   0.02235   0.02289   0.02303
     Eigenvalues ---    0.03219   0.03907   0.04030   0.04060   0.04769
     Eigenvalues ---    0.05302   0.05319   0.05336   0.05343   0.05363
     Eigenvalues ---    0.05390   0.05553   0.05562   0.05569   0.06636
     Eigenvalues ---    0.07015   0.09403   0.09420   0.09432   0.10842
     Eigenvalues ---    0.12827   0.12860   0.12899   0.13583   0.14478
     Eigenvalues ---    0.14658   0.15685   0.15837   0.15959   0.15996
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16021   0.16037
     Eigenvalues ---    0.16151   0.16764   0.19330   0.20382   0.21996
     Eigenvalues ---    0.22193   0.22750   0.22788   0.23152   0.23271
     Eigenvalues ---    0.23578   0.23834   0.24514   0.24731   0.24913
     Eigenvalues ---    0.25871   0.27400   0.27449   0.28011   0.31798
     Eigenvalues ---    0.32061   0.32218   0.33708   0.33719   0.33762
     Eigenvalues ---    0.33785   0.33843   0.33906   0.34022   0.34028
     Eigenvalues ---    0.34089   0.34096   0.34112   0.34205   0.34239
     Eigenvalues ---    0.34266   0.34394   0.35746   0.36060   0.36195
     Eigenvalues ---    0.36318   0.36356   0.36395   0.39182   0.40238
     Eigenvalues ---    0.41600   0.42764   0.42846   0.43062   0.45267
     Eigenvalues ---    0.45423   0.45523   0.45570   0.45583   0.45696
     Eigenvalues ---    0.49433   0.49603   0.50625   0.53061   0.54229
     Eigenvalues ---    0.54380   0.54868   0.594721000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-1.22474534D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.89237   -0.00766    3.05311   -4.18595    1.24812
 Iteration  1 RMS(Cart)=  0.01345389 RMS(Int)=  0.00123805
 Iteration  2 RMS(Cart)=  0.00019467 RMS(Int)=  0.00122782
 New curvilinear step failed, DQL= 2.47D-05 SP=-3.28D-03.
 ITry= 1 IFail=1 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01237933 RMS(Int)=  0.00123551
 Iteration  2 RMS(Cart)=  0.00016142 RMS(Int)=  0.00122823
 New curvilinear step failed, DQL= 2.84D-05 SP=-1.60D-03.
 ITry= 2 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01184225 RMS(Int)=  0.00123360
 Iteration  2 RMS(Cart)=  0.00013330 RMS(Int)=  0.00122851
 New curvilinear step failed, DQL= 2.99D-05 SP=-1.04D-03.
 ITry= 3 IFail=1 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01191517 RMS(Int)=  0.00123214
 Iteration  2 RMS(Cart)=  0.00011225 RMS(Int)=  0.00122864
 New curvilinear step failed, DQL= 2.77D-05 SP=-1.34D-03.
 ITry= 4 IFail=1 DXMaxC= 9.69D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01258764 RMS(Int)=  0.00123103
 Iteration  2 RMS(Cart)=  0.00010091 RMS(Int)=  0.00122859
 New curvilinear step failed, DQL= 1.84D-05 SP=-3.51D-03.
 ITry= 5 IFail=1 DXMaxC= 8.79D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01377276 RMS(Int)=  0.00123019
 Iteration  2 RMS(Cart)=  0.00010207 RMS(Int)=  0.00122836
 New curvilinear step failed, DQL= 1.24D-06 SP=-8.92D-02.
 ITry= 6 IFail=1 DXMaxC= 7.90D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01535336 RMS(Int)=  0.00122959
 Iteration  2 RMS(Cart)=  0.00011418 RMS(Int)=  0.00122793
 New curvilinear step failed, DQL= 5.95D-07 SP=-3.04D-01.
 ITry= 7 IFail=1 DXMaxC= 8.88D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01722233 RMS(Int)=  0.00122924
 Iteration  2 RMS(Cart)=  0.00013609 RMS(Int)=  0.00122729
 New curvilinear step failed, DQL= 7.72D-07 SP=-3.48D-01.
 ITry= 8 IFail=1 DXMaxC= 9.92D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01929716 RMS(Int)=  0.00122920
 Iteration  2 RMS(Cart)=  0.00016571 RMS(Int)=  0.00122644
 New curvilinear step failed, DQL= 9.77D-07 SP=-3.84D-01.
 ITry= 9 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02151855 RMS(Int)=  0.00122958
 Iteration  2 RMS(Cart)=  0.00020205 RMS(Int)=  0.00122537
 New curvilinear step failed, DQL= 1.21D-06 SP=-4.13D-01.
 ITry=10 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00269528 RMS(Int)=  0.00581337 XScale=  5.06561576
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00269548 RMS(Int)=  0.00442694 XScale=  2.53285229
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00269632 RMS(Int)=  0.00307544 XScale=  1.68861918
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00269857 RMS(Int)=  0.00183680 XScale=  1.26643566
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00270543 RMS(Int)=  0.00115837 XScale=  1.01289368
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00006841 RMS(Int)=  0.00115694 XScale=  1.01270897
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000061 RMS(Int)=  0.00115694 XScale=  1.01279275
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00000061 RMS(Int)=  0.00115694 XScale=  1.01287653
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00000061 RMS(Int)=  0.00115694 XScale=  1.01296028
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00000061 RMS(Int)=  0.00115694 XScale=  1.01304394
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00000061 RMS(Int)=  0.00115694 XScale=  1.01312727
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000003 RMS(Int)=  0.00115694 XScale=  1.01312668
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00010163 RMS(Int)=  0.00014535 XScale=  5.06073738
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00010161 RMS(Int)=  0.00011056 XScale=  2.53036998
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00010159 RMS(Int)=  0.00007658 XScale=  1.68691384
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00010155 RMS(Int)=  0.00004526 XScale=  1.26518519
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00010148 RMS(Int)=  0.00002786 XScale=  1.01214649
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000061 RMS(Int)=  0.00002786 XScale=  1.01214471
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00023   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00419  -0.00002   0.00003   0.00000   0.00000  -5.00420
    Z1        5.81251  -0.00014   0.00000   0.00000   0.00000   5.81251
    X8       -3.86640  -0.00044   0.00001   0.00000   0.00000  -3.86640
    Y8        7.95285   0.00023  -0.00004   0.00000   0.00001   7.95285
    Z8        5.10348   0.00024   0.00000   0.00000   0.00000   5.10348
   X15        9.87682  -0.00010  -0.00001   0.00000   0.00000   9.87682
   Y15        0.52826  -0.00016   0.00001   0.00000   0.00000   0.52826
   Z15        4.60240  -0.00034   0.00000   0.00000   0.00000   4.60240
    R1        2.93578   0.00014   0.00078   0.00000   0.00026   2.93605
    R2        2.06931   0.00001   0.00102  -0.00094   0.00008   2.06938
    R3        2.07157  -0.00003  -0.00191   0.00184  -0.00007   2.07150
    R4        2.07393  -0.00005   0.00037  -0.00037   0.00000   2.07393
    R5        2.83911   0.00019  -0.00095   0.00047   0.00056   2.83967
    R6        2.07024  -0.00015   0.00013  -0.00033  -0.00020   2.07004
    R7        2.07561   0.00005  -0.00003   0.00006   0.00003   2.07565
    R8        2.61564  -0.00149  -0.00213   0.00027  -0.00019   2.61546
    R9        2.65134   0.00140   0.00102  -0.00054   0.00006   2.65140
   R10        2.67575  -0.00052  -0.00091  -0.00091  -0.00067   2.67508
   R11        2.03668   0.00063   0.00013   0.00005   0.00017   2.03686
   R12        2.57718   0.00027   0.00091  -0.00056  -0.00008   2.57709
   R13        1.91679   0.00006   0.00009  -0.00005   0.00003   1.91682
   R14        2.56095  -0.00029  -0.00008   0.00012   0.00019   2.56114
   R15        2.03588   0.00043  -0.00001   0.00022   0.00021   2.03609
   R16        3.99167  -0.00259  -0.00337   0.00061  -0.00120   3.99047
   R17        2.93685  -0.00025   0.00027  -0.00015  -0.00013   2.93672
   R18        2.07163  -0.00001  -0.00204   0.00196  -0.00008   2.07155
   R19        2.06942   0.00002   0.00119  -0.00118   0.00002   2.06944
   R20        2.07348   0.00000   0.00063  -0.00058   0.00006   2.07354
   R21        2.84272  -0.00090  -0.00149  -0.00001  -0.00026   2.84246
   R22        2.07032  -0.00003   0.00000  -0.00006  -0.00006   2.07026
   R23        2.07515   0.00013   0.00003   0.00003   0.00005   2.07521
   R24        2.61834  -0.00196  -0.00244  -0.00038  -0.00044   2.61789
   R25        2.64861   0.00122   0.00051   0.00030   0.00018   2.64879
   R26        2.67602  -0.00124  -0.00180  -0.00043  -0.00070   2.67532
   R27        2.03551   0.00067   0.00004   0.00029   0.00034   2.03585
   R28        2.58064  -0.00037   0.00116  -0.00068  -0.00031   2.58033
   R29        1.91709   0.00001  -0.00001   0.00005   0.00004   1.91713
   R30        2.56192  -0.00013  -0.00024   0.00008  -0.00006   2.56186
   R31        2.03685   0.00007  -0.00011   0.00015   0.00004   2.03689
   R32        4.00185  -0.00169  -0.00204  -0.00074  -0.00087   4.00098
   R33        2.91631   0.00023   0.00071  -0.00002   0.00044   2.91675
   R34        2.07337  -0.00007  -0.00039   0.00032  -0.00007   2.07331
   R35        2.07353  -0.00016  -0.00027   0.00018  -0.00009   2.07343
   R36        2.06794   0.00008   0.00036  -0.00033   0.00003   2.06797
   R37        2.84374   0.00037  -0.00024   0.00044   0.00058   2.84432
   R38        2.07776   0.00009  -0.00001   0.00001   0.00000   2.07776
   R39        2.07810  -0.00007   0.00002  -0.00026  -0.00024   2.07787
   R40        2.61396   0.00045  -0.00093   0.00082   0.00081   2.61476
   R41        2.65329  -0.00019   0.00048  -0.00061  -0.00040   2.65289
   R42        2.67888   0.00046  -0.00050  -0.00054  -0.00041   2.67847
   R43        2.03700   0.00007  -0.00010   0.00008  -0.00002   2.03698
   R44        2.58399   0.00031   0.00047  -0.00012  -0.00013   2.58386
   R45        1.91752   0.00000   0.00001   0.00005   0.00006   1.91758
   R46        2.55724   0.00008   0.00036   0.00040   0.00071   2.55794
   R47        2.03717  -0.00002   0.00002  -0.00005  -0.00003   2.03714
   R48        3.98140   0.00044  -0.00019   0.00198   0.00234   3.98374
   R49        1.84733   0.00019   0.00022   0.00023   0.00045   1.84778
   R50        1.84558   0.00064   0.00094  -0.00199  -0.00105   1.84453
   R51        4.16446  -0.00224  -0.00486  -0.00550  -0.01036   4.15410
    A1        1.91517   0.00003  -0.00102   0.00127   0.00025   1.91542
    A2        1.93987   0.00009   0.00068  -0.00034   0.00034   1.94021
    A3        1.95374  -0.00011  -0.00045   0.00014  -0.00031   1.95342
    A4        1.88621  -0.00004   0.00076  -0.00090  -0.00014   1.88607
    A5        1.87657   0.00006  -0.00084   0.00080  -0.00004   1.87653
    A6        1.88993  -0.00002   0.00088  -0.00099  -0.00010   1.88983
    A7        1.96380   0.00025  -0.00208   0.00009   0.00073   1.96453
    A8        1.91205  -0.00018  -0.00047   0.00041  -0.00022   1.91183
    A9        1.91284   0.00008   0.00220  -0.00101  -0.00017   1.91267
   A10        1.89245   0.00008   0.00036   0.00108   0.00059   1.89304
   A11        1.92076  -0.00021   0.00043  -0.00016  -0.00052   1.92025
   A12        1.85887  -0.00003  -0.00042  -0.00042  -0.00047   1.85839
   A13        2.30246  -0.00033  -0.00278   0.00088   0.00009   2.30255
   A14        2.14837   0.00007   0.00228  -0.00075   0.00006   2.14844
   A15        1.83012   0.00028   0.00024   0.00025   0.00024   1.83036
   A16        1.91465  -0.00039   0.00058  -0.00131  -0.00083   1.91382
   A17        2.23449   0.00005  -0.00101   0.00142   0.00045   2.23494
   A18        2.13367   0.00035   0.00050  -0.00012   0.00042   2.13409
   A19        1.91346  -0.00015  -0.00067   0.00089   0.00049   1.91395
   A20        2.18252   0.00019   0.00033  -0.00011   0.00003   2.18256
   A21        2.18714  -0.00004   0.00046  -0.00077  -0.00050   2.18664
   A22        1.91234  -0.00105  -0.00047  -0.00165  -0.00129   1.91104
   A23        2.17303   0.00075   0.00043   0.00026   0.00025   2.17328
   A24        2.19781   0.00030   0.00011   0.00139   0.00105   2.19886
   A25        1.85413   0.00131   0.00033   0.00177   0.00138   1.85550
   A26        2.20583   0.00090  -0.00367   0.00691   0.00698   2.21280
   A27        2.21905  -0.00221   0.00291  -0.00740  -0.00716   2.21189
   A28        1.93876   0.00015   0.00109  -0.00071   0.00038   1.93914
   A29        1.91720  -0.00024  -0.00059  -0.00009  -0.00068   1.91652
   A30        1.95082   0.00002  -0.00059   0.00051  -0.00008   1.95074
   A31        1.88670   0.00002   0.00050  -0.00054  -0.00004   1.88666
   A32        1.88988  -0.00007   0.00070  -0.00055   0.00015   1.89003
   A33        1.87829   0.00013  -0.00112   0.00140   0.00028   1.87857
   A34        1.96725  -0.00069  -0.00380  -0.00006  -0.00092   1.96633
   A35        1.90930   0.00015  -0.00020   0.00068   0.00040   1.90969
   A36        1.91242   0.00037   0.00257  -0.00088   0.00013   1.91255
   A37        1.89311   0.00036   0.00098   0.00130   0.00137   1.89448
   A38        1.92053  -0.00001   0.00091  -0.00110  -0.00109   1.91944
   A39        1.85791  -0.00014  -0.00030   0.00011   0.00019   1.85810
   A40        2.29877  -0.00038  -0.00306   0.00104   0.00097   2.29974
   A41        2.15224  -0.00002   0.00244  -0.00139  -0.00145   2.15079
   A42        1.82937   0.00041   0.00016   0.00068   0.00060   1.82997
   A43        1.91614  -0.00035   0.00077  -0.00140  -0.00105   1.91509
   A44        2.23134   0.00055   0.00004   0.00021   0.00055   2.23189
   A45        2.13541  -0.00020  -0.00098   0.00126   0.00056   2.13597
   A46        1.91405  -0.00031  -0.00061   0.00023   0.00002   1.91407
   A47        2.18320   0.00019   0.00012   0.00023   0.00014   2.18333
   A48        2.18594   0.00012   0.00052  -0.00046  -0.00016   2.18578
   A49        1.91254  -0.00099  -0.00084  -0.00116  -0.00095   1.91158
   A50        2.17157   0.00070   0.00041   0.00036   0.00022   2.17180
   A51        2.19906   0.00029   0.00049   0.00079   0.00073   2.19979
   A52        1.85266   0.00123   0.00050   0.00162   0.00136   1.85403
   A53        2.19655  -0.00040  -0.00675   0.00437   0.00326   2.19980
   A54        2.23156  -0.00083   0.00557  -0.00569  -0.00429   2.22727
   A55        1.94613   0.00008  -0.00006   0.00016   0.00010   1.94623
   A56        1.94660  -0.00010  -0.00012  -0.00030  -0.00042   1.94619
   A57        1.91707  -0.00001  -0.00031   0.00033   0.00003   1.91709
   A58        1.89924  -0.00002   0.00028   0.00017   0.00045   1.89969
   A59        1.87607  -0.00003   0.00008  -0.00018  -0.00010   1.87596
   A60        1.87605   0.00008   0.00015  -0.00019  -0.00005   1.87601
   A61        1.96811   0.00055  -0.00097   0.00074   0.00082   1.96893
   A62        1.90932  -0.00005   0.00044  -0.00017  -0.00009   1.90923
   A63        1.91151  -0.00025   0.00017  -0.00076  -0.00081   1.91070
   A64        1.90634  -0.00016   0.00041   0.00018   0.00028   1.90662
   A65        1.90835  -0.00014   0.00015   0.00038   0.00020   1.90855
   A66        1.85688   0.00002  -0.00016  -0.00044  -0.00047   1.85641
   A67        2.29725   0.00031  -0.00087  -0.00106  -0.00052   2.29673
   A68        2.15467  -0.00018   0.00101   0.00113   0.00077   2.15544
   A69        1.83126  -0.00013  -0.00017  -0.00006  -0.00024   1.83102
   A70        1.91371   0.00012   0.00061   0.00010   0.00036   1.91407
   A71        2.24064  -0.00004  -0.00005  -0.00057  -0.00046   2.24018
   A72        2.12882  -0.00008  -0.00051   0.00047   0.00012   2.12893
   A73        1.91226   0.00014  -0.00006  -0.00002   0.00010   1.91236
   A74        2.18553  -0.00004  -0.00009   0.00000  -0.00017   2.18537
   A75        2.18536  -0.00009   0.00012   0.00002   0.00007   2.18543
   A76        1.91089   0.00013  -0.00035   0.00026   0.00028   1.91116
   A77        2.17301  -0.00015  -0.00024   0.00047   0.00006   2.17307
   A78        2.19925   0.00001   0.00055  -0.00072  -0.00034   2.19891
   A79        1.85664  -0.00026  -0.00004  -0.00030  -0.00051   1.85613
   A80        2.15383   0.00089  -0.00112   0.00466   0.00582   2.15965
   A81        2.27217  -0.00063   0.00098  -0.00417  -0.00511   2.26707
   A82        1.94348   0.00004  -0.00038  -0.00178  -0.00213   1.94135
   A83        2.20464   0.00042   0.00070   0.00198   0.00272   2.20735
   A84        2.13507  -0.00046  -0.00183  -0.00030  -0.00209   2.13298
   A85        1.88087   0.00038  -0.00912  -0.00781  -0.00972   1.87115
   A86        1.86149  -0.00036   0.00403  -0.00275  -0.00069   1.86079
   A87        2.04057  -0.00063   0.00368  -0.00516  -0.00372   2.03686
   A88        1.82304  -0.00037  -0.00179   0.00201   0.00048   1.82352
   A89        1.82586  -0.00047   0.00052   0.00241   0.00026   1.82612
   A90        2.01540   0.00143   0.00051   0.01090   0.01207   2.02747
    D1        3.13490   0.00004  -0.00208   0.00063  -0.00117   3.13373
    D2        1.02845  -0.00010  -0.00081  -0.00109  -0.00225   1.02620
    D3       -1.00517  -0.00001  -0.00129  -0.00024  -0.00145  -1.00662
    D4        1.04962   0.00001  -0.00279   0.00115  -0.00137   1.04825
    D5       -1.05683  -0.00013  -0.00152  -0.00057  -0.00245  -1.05928
    D6       -3.09044  -0.00003  -0.00201   0.00028  -0.00165  -3.09210
    D7       -1.06625   0.00005  -0.00409   0.00256  -0.00126  -1.06750
    D8        3.11049  -0.00008  -0.00282   0.00084  -0.00234   3.10815
    D9        1.07688   0.00001  -0.00331   0.00169  -0.00154   1.07534
   D10       -1.78758  -0.00010   0.00476  -0.00250   0.00081  -1.78676
   D11        1.27085   0.00014   0.00471   0.00451   0.00849   1.27934
   D12        0.33009  -0.00012   0.00303  -0.00117   0.00142   0.33150
   D13       -2.89467   0.00012   0.00298   0.00583   0.00910  -2.88557
   D14        2.35694  -0.00022   0.00302  -0.00114   0.00090   2.35784
   D15       -0.86782   0.00002   0.00297   0.00586   0.00858  -0.85924
   D16        3.06493   0.00033  -0.00053   0.00017   0.00182   3.06675
   D17       -0.10601   0.00037   0.00356  -0.00017   0.00364  -0.10236
   D18       -0.00460   0.00012  -0.00051  -0.00585  -0.00483  -0.00943
   D19        3.10765   0.00017   0.00358  -0.00619  -0.00300   3.10464
   D20       -3.08091  -0.00010   0.00230  -0.00159  -0.00078  -3.08168
   D21        0.07225  -0.00009  -0.00145  -0.00208  -0.00412   0.06813
   D22       -0.00330   0.00006   0.00220   0.00384   0.00513   0.00183
   D23       -3.13333   0.00007  -0.00155   0.00335   0.00179  -3.13155
   D24        0.01078  -0.00025  -0.00134   0.00579   0.00285   0.01363
   D25       -3.03799  -0.00014  -0.00088  -0.00798  -0.01108  -3.04907
   D26       -3.10348  -0.00029  -0.00516   0.00607   0.00115  -3.10233
   D27        0.13094  -0.00018  -0.00469  -0.00770  -0.01278   0.11816
   D28        0.01034  -0.00024  -0.00315  -0.00033  -0.00356   0.00678
   D29       -3.12999   0.00006  -0.00505   0.00187  -0.00191  -3.13190
   D30        3.14033  -0.00025   0.00060   0.00017  -0.00020   3.14013
   D31        0.00000   0.00005  -0.00131   0.00236   0.00144   0.00145
   D32       -0.01276   0.00029   0.00272  -0.00328   0.00045  -0.01231
   D33        3.03509   0.00040   0.00051   0.01164   0.01536   3.05044
   D34        3.12755  -0.00001   0.00458  -0.00551  -0.00122   3.12632
   D35       -0.10780   0.00010   0.00237   0.00940   0.01368  -0.09411
   D36        1.06729  -0.00030   0.00643  -0.00744  -0.00060   1.06669
   D37        3.01646  -0.00072   0.00269  -0.00993  -0.00470   3.01175
   D38       -0.98127   0.00042   0.00918  -0.00156   0.00843  -0.97284
   D39       -1.96243  -0.00040   0.00819  -0.02475  -0.01796  -1.98038
   D40       -0.01326  -0.00082   0.00445  -0.02724  -0.02206  -0.03532
   D41        2.27220   0.00032   0.01094  -0.01887  -0.00893   2.26327
   D42       -1.04157  -0.00013   0.00054  -0.00232  -0.00209  -1.04366
   D43        1.06607  -0.00003  -0.00084  -0.00024  -0.00068   1.06539
   D44        3.09672   0.00009   0.00014  -0.00022  -0.00015   3.09656
   D45       -3.12807  -0.00009  -0.00038  -0.00114  -0.00184  -3.12991
   D46       -1.02043   0.00001  -0.00176   0.00094  -0.00043  -1.02086
   D47        1.01021   0.00013  -0.00078   0.00095   0.00010   1.01031
   D48        1.07143  -0.00010   0.00179  -0.00316  -0.00169   1.06974
   D49       -3.10412   0.00000   0.00041  -0.00108  -0.00028  -3.10440
   D50       -1.07347   0.00012   0.00139  -0.00107   0.00025  -1.07322
   D51        1.66108   0.00016  -0.00306  -0.00511  -0.00651   1.65457
   D52       -1.38734   0.00000   0.00107  -0.01050  -0.00849  -1.39583
   D53       -0.45579   0.00017  -0.00104  -0.00682  -0.00737  -0.46316
   D54        2.77897   0.00001   0.00309  -0.01221  -0.00935   2.76962
   D55       -2.48174   0.00014  -0.00174  -0.00709  -0.00777  -2.48951
   D56        0.75302  -0.00002   0.00238  -0.01248  -0.00976   0.74327
   D57       -3.05590  -0.00019   0.00337  -0.00034   0.00112  -3.05477
   D58        0.05975  -0.00011   0.00098   0.00300   0.00392   0.06368
   D59        0.00519  -0.00006  -0.00012   0.00422   0.00275   0.00794
   D60        3.12084   0.00001  -0.00251   0.00756   0.00555   3.12639
   D61        3.06528   0.00010  -0.00324   0.00215   0.00032   3.06560
   D62       -0.07464   0.00001  -0.00124  -0.00005  -0.00064  -0.07528
   D63       -0.00441   0.00001   0.00006  -0.00206  -0.00126  -0.00567
   D64        3.13885  -0.00008   0.00206  -0.00425  -0.00222   3.13663
   D65       -0.00413   0.00009   0.00014  -0.00488  -0.00325  -0.00738
   D66        3.06753   0.00021   0.00015  -0.00078   0.00150   3.06903
   D67       -3.12147   0.00001   0.00220  -0.00798  -0.00587  -3.12734
   D68       -0.04982   0.00013   0.00221  -0.00389  -0.00112  -0.05093
   D69        0.00198   0.00005   0.00003  -0.00096  -0.00075   0.00123
   D70       -3.13342  -0.00018   0.00162  -0.00070  -0.00016  -3.13358
   D71       -3.14128   0.00014  -0.00198   0.00124   0.00020  -3.14108
   D72        0.00650  -0.00009  -0.00038   0.00150   0.00080   0.00730
   D73        0.00127  -0.00008  -0.00011   0.00351   0.00241   0.00368
   D74       -3.06852  -0.00023   0.00123  -0.00124  -0.00285  -3.07137
   D75        3.13655   0.00015  -0.00168   0.00324   0.00180   3.13836
   D76        0.06676   0.00000  -0.00034  -0.00150  -0.00345   0.06331
   D77       -0.72529   0.00006   0.01308  -0.01249   0.00001  -0.72528
   D78       -2.70039   0.00048   0.01285  -0.00704   0.00460  -2.69579
   D79        1.45786  -0.00075   0.01291  -0.02146  -0.00944   1.44842
   D80        2.33119   0.00030   0.01222  -0.00708   0.00609   2.33728
   D81        0.35608   0.00071   0.01199  -0.00164   0.01068   0.36677
   D82       -1.76885  -0.00051   0.01205  -0.01605  -0.00336  -1.77221
   D83       -1.06326   0.00005  -0.00111   0.00199   0.00084  -1.06242
   D84        3.09484  -0.00008  -0.00130   0.00137   0.00001   3.09485
   D85        1.06594   0.00007  -0.00145   0.00243   0.00108   1.06702
   D86        1.06398   0.00001  -0.00088   0.00211   0.00119   1.06518
   D87       -1.06109  -0.00012  -0.00107   0.00149   0.00036  -1.06074
   D88       -3.08999   0.00003  -0.00122   0.00255   0.00143  -3.08856
   D89       -3.14109   0.00004  -0.00097   0.00190   0.00089  -3.14020
   D90        1.01702  -0.00009  -0.00116   0.00128   0.00005   1.01707
   D91       -1.01188   0.00006  -0.00131   0.00234   0.00113  -1.01075
   D92        0.02024  -0.00002  -0.00146   0.00069  -0.00071   0.01954
   D93       -3.11771  -0.00017  -0.00308  -0.00245  -0.00533  -3.12304
   D94        2.14700   0.00017  -0.00125   0.00110  -0.00008   2.14692
   D95       -0.99095   0.00002  -0.00288  -0.00204  -0.00470  -0.99565
   D96       -2.11075   0.00002  -0.00113   0.00088  -0.00037  -2.11112
   D97        1.03449  -0.00013  -0.00275  -0.00226  -0.00500   1.02949
   D98       -3.13484  -0.00013  -0.00093   0.00093   0.00020  -3.13464
   D99        0.01278  -0.00009  -0.00357   0.00162  -0.00208   0.01070
   D100       0.00361   0.00000   0.00052   0.00364   0.00419   0.00780
   D101      -3.13196   0.00005  -0.00212   0.00433   0.00191  -3.13004
   D102       3.13790   0.00006   0.00033  -0.00030  -0.00006   3.13784
   D103      -0.01174   0.00004   0.00007   0.00031   0.00030  -0.01145
   D104      -0.00088  -0.00006  -0.00086  -0.00272  -0.00363  -0.00451
   D105       3.13267  -0.00008  -0.00112  -0.00212  -0.00328   3.12939
   D106      -0.00505   0.00007   0.00001  -0.00327  -0.00327  -0.00832
   D107       3.10454   0.00008   0.00214   0.00203   0.00326   3.10780
   D108       3.13097   0.00002   0.00253  -0.00392  -0.00116   3.12981
   D109      -0.04262   0.00004   0.00466   0.00139   0.00536  -0.03726
   D110      -0.00230   0.00011   0.00091   0.00076   0.00172  -0.00058
   D111       3.13091  -0.00001  -0.00065   0.00146   0.00069   3.13161
   D112      -3.13585   0.00012   0.00119   0.00016   0.00136  -3.13448
   D113      -0.00263   0.00000  -0.00038   0.00085   0.00034  -0.00229
   D114       0.00443  -0.00011  -0.00056   0.00150   0.00091   0.00534
   D115      -3.10220  -0.00016  -0.00139  -0.00453  -0.00644  -3.10864
   D116      -3.12863   0.00001   0.00104   0.00078   0.00195  -3.12668
   D117       0.04793  -0.00004   0.00021  -0.00524  -0.00540   0.04253
   D118      -1.11609   0.00000   0.02411  -0.01604   0.00537  -1.11072
   D119       0.87278   0.00012   0.01623  -0.02507  -0.00561   0.86717
   D120       2.86756   0.00002   0.01640  -0.01542   0.00110   2.86866
   D121       1.98530   0.00004   0.02572  -0.00924   0.01370   1.99900
   D122      -2.30901   0.00015   0.01783  -0.01827   0.00272  -2.30629
   D123      -0.31422   0.00006   0.01800  -0.00862   0.00943  -0.30480
   D124      -0.94606  -0.00010   0.01275   0.03481   0.04978  -0.89628
   D125      -3.02438   0.00013   0.02082   0.04593   0.06396  -2.96042
   D126       1.26564   0.00017   0.02006   0.03649   0.05710   1.32274
   D127       2.19336  -0.00020   0.00938  -0.02384  -0.01224   2.18112
   D128       0.11504   0.00002   0.01745  -0.01273   0.00194   0.11698
   D129      -1.87812   0.00006   0.01669  -0.02217  -0.00492  -1.88304
         Item               Value     Threshold  Converged?
 Maximum Force            0.002582     0.000450     NO 
 RMS     Force            0.000455     0.000300     NO 
 Maximum Displacement     0.124428     0.001800     NO 
 RMS     Displacement     0.013609     0.001200     NO 
 Predicted change in Energy=-1.177554D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384201   -2.648107    3.075848
      2          6           0       -3.218508   -3.184140    1.626999
      3          6           0       -1.972873   -2.670914    0.961366
      4          6           0       -1.770120   -1.678351    0.018352
      5          7           0       -0.685891   -3.119947    1.293961
      6          6           0        0.242573   -2.421433    0.579946
      7          7           0       -0.382731   -1.515876   -0.211125
      8          6           0       -2.046013    4.208469    2.700646
      9          6           0       -2.175316    4.333166    1.157020
     10          6           0       -1.164500    3.496797    0.421321
     11          6           0       -1.236527    2.221091   -0.113956
     12          7           0        0.167495    3.890626    0.233202
     13          6           0        0.860772    2.887779   -0.381714
     14          7           0        0.032900    1.838948   -0.610723
     15          6           0        5.226591    0.279541    2.435484
     16          6           0        5.717626   -0.134080    1.031873
     17          6           0        4.601334   -0.224454    0.026291
     18          6           0        3.243023    0.014501    0.137827
     19          7           0        4.792867   -0.602594   -1.312034
     20          6           0        3.592522   -0.593683   -1.966757
     21          7           0        2.612764   -0.223732   -1.109168
     22          1           0       -4.307265   -3.042989    3.513114
     23          1           0       -3.443153   -1.553577    3.088604
     24          1           0       -2.553696   -2.955672    3.724015
     25          1           0       -4.082658   -2.884193    1.024317
     26          1           0       -3.213211   -4.282446    1.639062
     27          1           0       -2.512314   -1.103963   -0.511750
     28          1           0       -0.480063   -3.857623    1.959058
     29          1           0        1.306590   -2.578697    0.643501
     30          1           0       -2.187237    3.171237    3.026060
     31          1           0       -2.808895    4.824746    3.187945
     32          1           0       -1.065746    4.550391    3.055847
     33          1           0       -3.178437    4.018456    0.848958
     34          1           0       -2.075748    5.386602    0.863257
     35          1           0       -2.091997    1.567422   -0.152863
     36          1           0        0.556301    4.785045    0.512596
     37          1           0        1.907730    2.936022   -0.633450
     38          1           0        4.752734    1.268970    2.420528
     39          1           0        4.514090   -0.448501    2.843134
     40          1           0        6.074557    0.331490    3.125268
     41          1           0        6.227717   -1.106033    1.095319
     42          1           0        6.468526    0.587407    0.678835
     43          1           0        2.689468    0.336096    1.005048
     44          1           0        5.686240   -0.839211   -1.731077
     45          1           0        3.463505   -0.837203   -3.008945
     46          8           0       -0.123083    0.052938   -3.517906
     47          1           0       -0.174174   -0.692511   -4.148617
     48          1           0       -0.457722    0.877997   -3.917950
     49         42           0        0.535378   -0.050534   -1.423140
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553689   0.000000
     3  C    2.542322   1.502689   0.000000
     4  C    3.590818   2.636849   1.384040   0.000000
     5  N    3.267817   2.555227   1.403058   2.209283   0.000000
     6  C    4.408447   3.695555   2.261841   2.217768   1.363740
     7  N    4.592925   3.768744   2.288537   1.415594   2.220413
     8  C    6.996010   7.561622   7.096221   6.474988   7.585141
     9  C    7.340401   7.603881   7.009736   6.131809   7.601712
    10  C    7.052194   7.092780   6.243859   5.226023   6.691178
    11  C    6.204551   6.014623   5.062631   3.938004   5.550866
    12  N    7.965564   7.966178   6.940116   5.900340   7.141541
    13  C    7.785921   7.585753   6.382200   5.284996   6.425949
    14  N    6.738030   6.388307   5.180101   4.002250   5.360515
    15  C    9.117397   9.163538   7.918995   7.657012   6.914986
    16  C    9.661336   9.461053   8.098412   7.712220   7.070299
    17  C    8.884968   8.513045   7.076703   6.535236   6.160001
    18  C    7.722795   7.362087   5.924124   5.292601   5.157304
    19  N    9.502741   8.915404   7.431119   6.782328   6.568491
    20  C    8.850039   8.125004   6.622871   5.820232   5.942989
    21  N    7.704255   7.089031   5.594987   4.753618   5.004419
    22  H    1.095070   2.182372   3.478397   4.529095   4.247930
    23  H    1.096191   2.201248   2.816968   3.498722   3.643727
    24  H    1.097476   2.211708   2.837371   3.997184   3.069339
    25  H    2.179990   1.095421   2.121471   2.795327   3.415598
    26  H    2.182809   1.098385   2.143535   3.389767   2.803184
    27  H    4.001928   3.065957   2.217296   1.077859   3.265058
    28  H    3.338288   2.839529   2.152243   3.190582   1.014340
    29  H    5.284378   4.670154   3.296122   3.266126   2.164724
    30  H    5.941378   6.588756   6.199971   5.721783   6.695760
    31  H    7.495804   8.169858   7.863937   7.308601   8.438748
    32  H    7.562673   8.154690   7.573440   6.965612   7.879252
    33  H    7.031674   7.244607   6.798065   5.926792   7.574140
    34  H    8.435885   8.680254   8.058770   7.121856   8.630097
    35  H    5.464893   5.197526   4.383970   3.266185   5.103123
    36  H    8.794861   8.888137   7.886029   6.887090   8.040054
    37  H    8.540839   8.297248   7.002875   5.936654   6.864149
    38  H    9.054427   9.165183   7.930046   7.550151   7.078869
    39  H    8.202160   8.291911   7.110617   6.998802   6.047840
    40  H    9.917084  10.048160   8.857654   8.673600   7.808314
    41  H    9.934257   9.686712   8.349639   8.090291   7.203700
    42  H   10.643799  10.438497   9.052829   8.570017   8.081370
    43  H    7.076944   6.905293   5.548103   4.991943   4.839500
    44  H   10.423605   9.801526   8.322644   7.704672   7.413277
    45  H    9.337835   8.464596   6.977111   6.104334   6.398704
    46  O    7.836334   6.821317   5.559224   4.267928   5.791201
    47  H    8.143804   6.988128   5.767263   4.569744   5.981301
    48  H    8.361274   7.407385   6.220786   4.873579   6.572643
    49  Mo   6.507794   5.763201   4.340920   3.169070   4.277316
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.355298   0.000000
     8  C    7.327386   6.634232   0.000000
     9  C    7.197486   6.268689   1.554043   0.000000
    10  C    6.085266   5.112538   2.545361   1.504165   0.000000
    11  C    4.921612   3.834492   3.539339   2.637719   1.385329
    12  N    6.322021   5.452562   3.330003   2.556960   1.401678
    13  C    5.430901   4.579036   4.437856   3.697928   2.262189
    14  N    4.428600   3.404008   4.571835   3.771241   2.290709
    15  C    5.964789   6.456977   8.270281   8.535489   7.433279
    16  C    5.950834   6.377206   9.050780   9.070307   7.805107
    17  C    4.912437   5.154128   8.425568   8.244600   6.873762
    18  C    3.889980   3.950938   7.220201   7.003429   5.624324
    19  N    5.252898   5.369627   9.274600   8.888955   7.436381
    20  C    4.587867   4.442446   8.754335   8.203644   6.712988
    21  N    3.647026   3.383653   7.474175   6.987606   5.518375
    22  H    5.448930   5.621743   7.639176   8.031441   7.887012
    23  H    4.542149   4.500646   5.941690   6.323936   6.149222
    24  H    4.241427   4.719261   7.254649   7.736911   7.380515
    25  H    4.372555   4.133771   7.567289   7.466314   7.042463
    26  H    4.065407   4.369063   8.636257   8.691280   8.136137
    27  H    3.242982   2.189788   6.225661   5.697432   4.884078
    28  H    2.118206   3.194205   8.250090   8.402748   7.544573
    29  H    1.077452   2.171123   7.844578   7.756366   6.562566
    30  H    6.570038   5.975335   1.096216   2.200803   2.817205
    31  H    8.283732   7.592327   1.095102   2.183514   3.481622
    32  H    7.513196   6.923815   1.097270   2.209949   2.839109
    33  H    7.297111   6.290355   2.178816   1.095535   2.123898
    34  H    8.149864   7.187823   2.182860   1.098152   2.144071
    35  H    4.679550   3.525863   3.888412   3.061384   2.216399
    36  H    7.213618   6.411486   3.448483   2.842746   2.151527
    37  H    5.739982   5.024337   5.326105   4.672157   3.296302
    38  H    6.111331   6.407337   7.412292   7.680080   6.631267
    39  H    5.221143   5.869126   8.046280   8.393776   7.326455
    40  H    6.933201   7.499389   9.008602   9.378049   8.350715
    41  H    6.149620   6.750762   9.963714  10.009977   8.734139
    42  H    6.915590   7.221880   9.470860   9.432676   8.172757
    43  H    3.711061   3.787781   6.347842   6.298078   5.018350
    44  H    6.121909   6.292896  10.242410   9.843711   8.388470
    45  H    5.075857   4.804365   9.402820   8.711158   7.208933
    46  O    4.800896   3.669250   7.722466   6.662353   5.335000
    47  H    5.051946   4.028061   8.627617   7.577056   6.278167
    48  H    5.622074   4.413253   7.577633   6.375236   5.117316
    49  Mo   3.117571   2.111665   6.465933   5.763845   4.344558
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208878   0.000000
    13  C    2.216942   1.365451   0.000000
    14  N    1.415718   2.222545   1.355678   0.000000
    15  C    7.213955   6.594272   5.813767   6.219771   0.000000
    16  C    7.431016   6.902179   5.892273   6.237553   1.543477
    17  C    6.330954   6.052736   4.883059   5.053118   2.539522
    18  C    4.999880   4.948971   3.768391   3.767469   3.046968
    19  N    6.764775   6.631052   5.339435   5.395391   3.874297
    20  C    5.888594   6.056373   4.700574   4.519671   4.776236
    21  N    4.667403   4.970839   3.644196   3.340478   4.432825
    22  H    7.091940   8.880108   8.777944   7.725048  10.153565
    23  H    5.419751   7.129477   7.091722   6.105505   8.885456
    24  H    6.577524   8.152450   7.915903   6.961955   8.524070
    25  H    5.954835   8.036656   7.728524   6.474507   9.932910
    26  H    7.019711   8.955708   8.490759   7.284931   9.626850
    27  H    3.583554   5.716839   5.227678   3.892125   8.395887
    28  H    6.466868   7.964501   7.264812   6.270393   7.064630
    29  H    5.484446   6.581642   5.579621   4.765600   5.171763
    30  H    3.415601   3.723217   4.580790   4.464325   7.979695
    31  H    4.489311   4.296741   5.473643   5.605414   9.262511
    32  H    3.937316   3.150159   4.276983   4.690702   7.630106
    33  H    2.815801   3.404520   4.371292   4.146518   9.334936
    34  H    3.417557   2.768945   4.051817   4.382336   9.048653
    35  H    1.077323   3.263683   3.242616   2.190559   7.868920
    36  H    3.190715   1.014503   2.119461   3.196136   6.768211
    37  H    3.266091   2.165819   1.077877   2.172343   5.243099
    38  H    6.572776   5.716807   5.061667   5.638279   1.097148
    39  H    6.995763   6.673279   5.905687   6.102673   1.097214
    40  H    8.216758   7.478293   6.783589   7.261657   1.094325
    41  H    8.261176   7.901653   6.851004   7.068185   2.172121
    42  H    7.916141   7.128312   6.153323   6.681811   2.173247
    43  H    4.496533   4.426147   3.431956   3.453496   2.913132
    44  H    7.739847   7.529030   6.244708   6.355154   4.338562
    45  H    6.310660   6.612682   5.249005   4.968129   5.830728
    46  O    4.186588   5.374300   4.340506   3.415534   8.007073
    47  H    5.088827   6.349978   5.298976   4.355210   8.571087
    48  H    4.108626   5.167097   4.275817   3.478777   8.546092
    49  Mo   3.164473   4.290868   3.134347   2.117226   6.083207
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505148   0.000000
    18  C    2.635347   1.383672   0.000000
    19  N    2.562926   1.403848   2.210185   0.000000
    20  C    3.703928   2.264127   2.218403   1.367322   0.000000
    21  N    3.772567   2.289908   1.417384   2.222058   1.353606
    22  H   10.729247   9.973224   8.817463  10.585366   9.921428
    23  H    9.495524   8.709655   7.474684   9.386267   8.716582
    24  H    9.144604   8.504538   7.435363   9.212533   8.702866
    25  H   10.178838   9.136847   7.928045   9.457228   8.549933
    26  H    9.865974   8.951839   7.899393   9.292338   8.539725
    27  H    8.429434   7.187976   5.898883   7.365969   6.296543
    28  H    7.289430   6.538815   5.672002   7.007071   6.530795
    29  H    5.058085   4.096186   3.275692   4.459061   3.997401
    30  H    8.797088   8.161742   6.913364   9.043380   8.515190
    31  H   10.096542   9.507995   8.310680  10.367865   9.844210
    32  H    8.488515   8.005820   6.903234   8.941756   8.566652
    33  H    9.819213   8.899657   7.600823   9.463914   8.662907
    34  H    9.552122   8.761728   7.594409   9.369111   8.712180
    35  H    8.080155   6.931348   5.564037   7.311224   6.346207
    36  H    7.148896   6.457079   5.487898   7.092561   6.655565
    37  H    5.168572   4.204684   3.303508   4.615875   4.132197
    38  H    2.197254   2.825882   3.010589   4.175690   4.905491
    39  H    2.197276   2.827086   3.024677   4.167359   4.899532
    40  H    2.174041   3.476078   4.128301   4.712207   5.739787
    41  H    1.099505   2.136615   3.328781   2.847384   4.072231
    42  H    1.099559   2.138069   3.320359   2.861380   4.082344
    43  H    3.064559   2.219778   1.077924   3.267154   3.242163
    44  H    2.851682   2.154830   3.192324   1.014741   2.121199
    45  H    4.680133   3.298904   3.267443   2.168351   1.078008
    46  O    7.406034   5.912562   4.969561   5.427905   4.077978
    47  H    7.865280   6.360378   5.527269   5.720645   4.354110
    48  H    7.978720   6.508954   5.557919   6.045794   4.730483
    49  Mo   5.734960   4.320080   3.126050   4.294569   3.152247
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.786381   0.000000
    23  H    7.487583   1.773485   0.000000
    24  H    7.583895   1.768362   1.777850   0.000000
    25  H    7.513886   2.503952   2.537871   3.103417   0.000000
    26  H    7.613665   2.499056   3.098511   2.557795   1.757543
    27  H    5.234323   4.814686   3.745819   4.623012   2.827490
    28  H    5.673161   4.210248   3.919745   2.868544   3.847076
    29  H    3.213066   6.321836   5.439619   4.953129   5.411316
    30  H    7.187902   6.583946   4.889284   6.177414   6.653407
    31  H    8.564269   8.015741   6.410550   7.803038   8.107497
    32  H    7.326052   8.268976   6.550692   7.681239   8.276588
    33  H    7.440996   7.631250   6.011126   7.569327   6.963830
    34  H    7.572876   9.113694   7.415392   8.832095   8.512325
    35  H    5.124210   6.293067   4.698230   5.975092   5.016510
    36  H    5.652169   9.692033   7.925249   8.938903   8.977695
    37  H    3.272221   9.569155   7.914678   8.579270   8.515154
    38  H    4.389349  10.093082   8.694001   8.539941   9.862166
    39  H    4.391612   9.219357   8.037361   7.550859   9.118375
    40  H    5.497520  10.923358   9.702660   9.252604  10.859264
    41  H    4.325055  10.981046   9.884291   9.351172  10.462826
    42  H    4.326870  11.718813  10.422676  10.160070  11.113004
    43  H    2.188424   8.164734   6.746933   6.761604   7.498821
    44  H    3.195597  11.499058  10.348211  10.106136  10.354010
    45  H    2.170083  10.382081   9.240953   9.275094   8.797838
    46  O    3.655602   8.747993   7.566355   8.210057   6.703489
    47  H    4.150304   9.017168   7.987805   8.530086   6.843900
    48  H    4.304759   9.241960   7.994820   8.802827   7.191679
    49  Mo   2.108105   7.534758   6.200296   6.668989   5.945244
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.901282   0.000000
    28  H    2.784415   4.221087   0.000000
    29  H    4.931784   4.253642   2.560952   0.000000
    30  H    7.650736   5.558697   7.311485   7.137587   0.000000
    31  H    9.246807   6.994662   9.072880   8.844341   1.773910
    32  H    9.199885   6.840470   8.499452   7.891216   1.777835
    33  H    8.338491   5.341762   8.399176   7.979981   2.537721
    34  H    9.766584   6.648960   9.444717   8.656470   3.098062
    35  H    6.220054   2.727960   6.040667   5.419860   3.561859
    36  H    9.884206   6.719085   8.823946   7.403024   4.055722
    37  H    9.137539   5.989414   7.653513   5.692460   5.496917
    38  H    9.740902   8.185963   7.340101   5.462442   7.221391
    39  H    8.709770   7.813785   6.111078   4.434431   7.618645
    40  H   10.476633   9.435188   7.865860   6.112435   8.736775
    41  H    9.975789   8.886552   7.301480   5.156585   9.635053
    42  H   10.879960   9.215949   8.347464   6.055663   9.333161
    43  H    7.521603   5.606513   5.342597   3.246396   5.992059
    44  H   10.119977   8.292957   7.794306   5.276909  10.035223
    45  H    8.834715   6.482095   7.025363   4.585351   9.188023
    46  O    7.412068   4.010463   6.739218   5.127062   7.537109
    47  H    7.457923   4.343155   6.885870   5.358615   8.393865
    48  H    8.068660   4.444290   7.547571   5.989020   7.514616
    49  Mo   6.429469   3.350936   5.192717   3.355201   6.130891
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769544   0.000000
    33  H    2.501505   3.101093   0.000000
    34  H    2.501472   2.554760   1.757257   0.000000
    35  H    4.720709   4.499679   2.862090   3.952075   0.000000
    36  H    4.299257   3.025595   3.827410   2.722594   4.220120
    37  H    6.357428   5.005863   5.407244   4.910557   4.254626
    38  H    8.391109   6.710147   8.540080   8.124540   7.318589
    39  H    9.030622   7.494581   9.116217   9.021879   7.528634
    40  H    9.955350   8.293846  10.217298   9.853848   8.886296
    41  H   11.009704   9.435752  10.714327  10.543040   8.827398
    42  H   10.503391   8.838592  10.240358   9.801577   8.656483
    43  H    7.425969   6.005639   6.929390   6.945142   5.071423
    44  H   11.333336   9.876830  10.432449  10.282985   8.293589
    45  H   10.478650   9.290963   9.087146   9.187656   6.693507
    46  O    8.657493   8.020594   6.643043   7.173246   4.182559
    47  H    9.550237   8.954732   7.496303   8.104966   4.975077
    48  H    8.461595   7.905063   6.323621   6.767974   4.161976
    49  Mo   7.497641   6.617661   5.959155   6.450429   3.336838
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560989   0.000000
    38  H    5.797675   4.494429   0.000000
    39  H    6.963154   5.507699   1.784727   0.000000
    40  H    7.557205   6.186598   1.767128   1.767213   0.000000
    41  H    8.198129   6.163533   3.093928   2.534506   2.492112
    42  H    7.252738   5.295182   2.538103   3.094691   2.491132
    43  H    4.958433   3.171026   2.670375   2.706178   3.994268
    44  H    7.936158   5.452918   4.748862   4.738143   5.010531
    45  H    7.243118   4.722356   5.964667   5.958325   6.768456
    46  O    6.252947   4.555926   7.779288   7.887816   9.089559
    47  H    7.229393   5.464153   8.442481   8.421635   9.643890
    48  H    5.993581   4.540790   8.214500   8.496515   9.621655
    49  Mo   5.208679   3.380308   5.856703   5.847189   7.177497
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760450   0.000000
    43  H    3.821922   3.801428   0.000000
    44  H    2.890139   2.907729   4.224733   0.000000
    45  H    4.955614   4.965821   4.252987   2.563883   0.000000
    46  O    7.934590   7.832471   5.333642   6.143038   3.730283
    47  H    8.285775   8.310713   5.984876   6.341173   3.814774
    48  H    8.588616   8.317920   5.868081   6.743848   4.375411
    49  Mo   6.313433   6.326730   3.268897   5.219983   3.421630
                   46         47         48         49
    46  O    0.000000
    47  H    0.977804   0.000000
    48  H    0.976085   1.612483   0.000000
    49  Mo   2.198254   2.888568   2.841214   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.556771   -2.837085    2.043494
      2          6           0       -4.048830   -3.356982    0.670303
      3          6           0       -2.681921   -2.836042    0.326421
      4          6           0       -2.263079   -1.833031   -0.530379
      5          7           0       -1.510050   -3.288348    0.951488
      6          6           0       -0.440169   -2.581689    0.486972
      7          7           0       -0.861471   -1.667610   -0.420659
      8          6           0       -3.187822    4.023626    2.071520
      9          6           0       -2.945706    4.165380    0.543012
     10          6           0       -1.786181    3.337515    0.060671
     11          6           0       -1.724762    2.067796   -0.489945
     12          7           0       -0.448908    3.733801    0.199817
     13          6           0        0.373927    2.738035   -0.242731
     14          7           0       -0.372385    1.691559   -0.673739
     15          6           0        3.949737    0.100045    3.506200
     16          6           0        4.762490   -0.297852    2.255827
     17          6           0        3.918430   -0.377413    1.012162
     18          6           0        2.572006   -0.140113    0.799135
     19          7           0        4.424650   -0.740644   -0.245849
     20          6           0        3.415013   -0.724837   -1.167778
     21          7           0        2.257953   -0.364703   -0.564649
     22          1           0       -5.556310   -3.237062    2.243793
     23          1           0       -4.620272   -1.742780    2.053523
     24          1           0       -3.903867   -3.151564    2.867674
     25          1           0       -4.745231   -3.050635   -0.117810
     26          1           0       -4.043342   -4.455353    0.671542
     27          1           0       -2.859152   -1.253027   -1.215997
     28          1           0       -1.466579   -4.033287    1.638556
     29          1           0        0.578463   -2.739331    0.800727
     30          1           0       -3.399523    2.982810    2.342766
     31          1           0       -4.046694    4.634239    2.369410
     32          1           0       -2.321527    4.361885    2.653856
     33          1           0       -3.845516    3.853803    0.001294
     34          1           0       -2.782056    5.222035    0.292743
     35          1           0       -2.544361    1.414344   -0.738703
     36          1           0       -0.140557    4.625185    0.573407
     37          1           0        1.450566    2.789376   -0.237024
     38          1           0        3.490215    1.089438    3.389259
     39          1           0        3.162726   -0.632680    3.724387
     40          1           0        4.608622    0.144602    4.378800
     41          1           0        5.245589   -1.270296    2.428683
     42          1           0        5.573792    0.427725    2.099760
     43          1           0        1.826700    0.171689    1.512731
     44          1           0        5.392861   -0.972337   -0.442282
     45          1           0        3.538925   -0.956834   -2.213208
     46          8           0        0.174540   -0.062178   -3.553176
     47          1           0        0.277492   -0.800608   -4.185807
     48          1           0       -0.057479    0.767163   -4.012634
     49         42           0        0.314845   -0.188656   -1.363053
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1875107      0.1483677      0.1181654
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2050.1497596469 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12977 LenP2D=   50990.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000828   -0.000888    0.000211 Ang=  -0.14 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92471823     A.U. after   16 cycles
            NFock= 16  Conv=0.59D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12977 LenP2D=   50990.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000050448   -0.000072178   -0.000405164
      3        6          -0.000397350    0.001431966   -0.000985034
      4        6           0.000517099   -0.000917433    0.000807044
      5        7           0.000296879   -0.000429971    0.000762853
      6        6           0.001225029    0.000586846   -0.000452762
      7        7          -0.001074081    0.000494839   -0.001542229
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000143049   -0.000421671   -0.000519629
     10        6          -0.000721571   -0.001399979    0.000097414
     11        6           0.000660863    0.001543963    0.000219673
     12        7           0.000773659    0.000204207   -0.000033183
     13        6           0.000833612   -0.000191840    0.000239296
     14        7          -0.001085913   -0.000156035   -0.000196075
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000148982    0.000075257   -0.000000581
     17        6          -0.000029229    0.000008991   -0.000031397
     18        6           0.000251411   -0.000381777    0.000278781
     19        7           0.000276855   -0.000014682    0.000326264
     20        6          -0.000513887   -0.000047102   -0.000267633
     21        7          -0.000054742    0.000556040    0.000857009
     22        1          -0.000026840    0.000045269   -0.000059201
     23        1           0.000066788   -0.000009488    0.000031263
     24        1          -0.000002288    0.000020013   -0.000082080
     25        1          -0.000031751   -0.000075661    0.000138394
     26        1           0.000054209   -0.000059487   -0.000157786
     27        1          -0.000439711    0.000699952    0.000327493
     28        1           0.000052216   -0.000051727    0.000006855
     29        1           0.000353333    0.000152892   -0.000174917
     30        1           0.000017865    0.000011473    0.000051416
     31        1          -0.000087223   -0.000011445   -0.000056450
     32        1          -0.000005844   -0.000075373   -0.000022077
     33        1          -0.000030914    0.000086520    0.000081963
     34        1          -0.000022009    0.000055331   -0.000235439
     35        1          -0.000094505   -0.000691160    0.000127449
     36        1          -0.000034337    0.000009778   -0.000007327
     37        1          -0.000015915   -0.000149802   -0.000276601
     38        1          -0.000029840   -0.000079332    0.000033744
     39        1           0.000003329    0.000138418   -0.000101135
     40        1           0.000090245    0.000026230   -0.000008500
     41        1           0.000117216   -0.000049045   -0.000077372
     42        1           0.000019382    0.000008502   -0.000020283
     43        1          -0.000084049   -0.000091651    0.000074319
     44        1          -0.000045372    0.000014848   -0.000049820
     45        1           0.000067835   -0.000058411   -0.000020099
     46        8          -0.000918129   -0.001582310    0.002245439
     47        1           0.000412478   -0.000029100   -0.000147372
     48        1          -0.000014447    0.001377008   -0.000345593
     49       42          -0.000256799   -0.000430178   -0.000554149
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002245439 RMS     0.000489236

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002371445 RMS     0.000376370
 Search for a local minimum.
 Step number   9 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9
 DE= -1.17D-04 DEPred=-1.18D-04 R= 9.98D-01
 TightC=F SS=  1.41D+00  RLast= 1.19D-01 DXNew= 3.0514D+00 3.5673D-01
 Trust test= 9.98D-01 RLast= 1.19D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00161   0.00230   0.00230   0.00230   0.00315
     Eigenvalues ---    0.00396   0.00473   0.00513   0.00741   0.00756
     Eigenvalues ---    0.00830   0.01214   0.01341   0.01389   0.01412
     Eigenvalues ---    0.01463   0.01641   0.01765   0.01842   0.01862
     Eigenvalues ---    0.01893   0.01903   0.01923   0.02017   0.02109
     Eigenvalues ---    0.02151   0.02195   0.02278   0.02286   0.02435
     Eigenvalues ---    0.02659   0.03894   0.04010   0.04048   0.04597
     Eigenvalues ---    0.05279   0.05308   0.05320   0.05332   0.05344
     Eigenvalues ---    0.05364   0.05557   0.05560   0.05570   0.06271
     Eigenvalues ---    0.06972   0.09409   0.09424   0.09432   0.10823
     Eigenvalues ---    0.12824   0.12861   0.12896   0.13641   0.14475
     Eigenvalues ---    0.14656   0.15147   0.15787   0.15986   0.15997
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16009   0.16036   0.16041
     Eigenvalues ---    0.16066   0.17105   0.19500   0.20425   0.21770
     Eigenvalues ---    0.22191   0.22750   0.22816   0.23148   0.23233
     Eigenvalues ---    0.23617   0.23765   0.24469   0.24890   0.25111
     Eigenvalues ---    0.25202   0.27383   0.27430   0.28026   0.31859
     Eigenvalues ---    0.32040   0.32157   0.33716   0.33720   0.33762
     Eigenvalues ---    0.33784   0.33843   0.33908   0.34022   0.34025
     Eigenvalues ---    0.34089   0.34095   0.34111   0.34205   0.34239
     Eigenvalues ---    0.34261   0.34392   0.35735   0.36041   0.36196
     Eigenvalues ---    0.36318   0.36356   0.36376   0.39203   0.40229
     Eigenvalues ---    0.40528   0.42767   0.42841   0.43062   0.45272
     Eigenvalues ---    0.45424   0.45485   0.45570   0.45583   0.45589
     Eigenvalues ---    0.49418   0.49613   0.50302   0.53114   0.54207
     Eigenvalues ---    0.54380   0.54877   0.628241000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-1.09632134D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.78645   -0.21839   -0.86044    0.45781   -0.16543
 Iteration  1 RMS(Cart)=  0.04584179 RMS(Int)=  0.00087613
 Iteration  2 RMS(Cart)=  0.00157284 RMS(Int)=  0.00018909
 Iteration  3 RMS(Cart)=  0.00000265 RMS(Int)=  0.00018909
 Iteration  4 RMS(Cart)=  0.00000111 RMS(Int)=  0.00018909
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00018909
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00015  -0.00001   0.00000   0.00000  -6.39521
    Y1       -5.00420   0.00002  -0.00002   0.00000   0.00000  -5.00420
    Z1        5.81251  -0.00013   0.00000   0.00000   0.00000   5.81251
    X8       -3.86640  -0.00033   0.00000   0.00000   0.00000  -3.86640
    Y8        7.95285   0.00011   0.00002   0.00000   0.00000   7.95285
    Z8        5.10348   0.00020   0.00000   0.00000   0.00000   5.10348
   X15        9.87682  -0.00009   0.00001   0.00000   0.00000   9.87682
   Y15        0.52826  -0.00006   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240  -0.00020   0.00000   0.00000   0.00000   4.60240
    R1        2.93605   0.00004  -0.00003   0.00036   0.00032   2.93636
    R2        2.06938  -0.00002   0.00013  -0.00015   0.00021   2.06960
    R3        2.07150  -0.00001  -0.00015   0.00009  -0.00017   2.07133
    R4        2.07393  -0.00006   0.00000  -0.00016  -0.00027   2.07366
    R5        2.83967  -0.00001   0.00044   0.00051   0.00074   2.84041
    R6        2.07004  -0.00007  -0.00015  -0.00013  -0.00028   2.06976
    R7        2.07565   0.00006   0.00001   0.00015   0.00017   2.07581
    R8        2.61546  -0.00123  -0.00022  -0.00206  -0.00229   2.61317
    R9        2.65140   0.00114  -0.00002   0.00189   0.00177   2.65316
   R10        2.67508  -0.00050  -0.00053  -0.00198  -0.00256   2.67252
   R11        2.03686   0.00051   0.00032   0.00073   0.00104   2.03790
   R12        2.57709   0.00055  -0.00041   0.00241   0.00183   2.57893
   R13        1.91682   0.00005   0.00000   0.00011   0.00012   1.91694
   R14        2.56114  -0.00025   0.00018  -0.00010   0.00008   2.56122
   R15        2.03609   0.00032   0.00035   0.00035   0.00070   2.03679
   R16        3.99047  -0.00237  -0.00102  -0.01261  -0.01380   3.97667
   R17        2.93672  -0.00019  -0.00023  -0.00040  -0.00064   2.93607
   R18        2.07155   0.00000  -0.00016   0.00019   0.00001   2.07155
   R19        2.06944   0.00003   0.00002  -0.00002  -0.00005   2.06939
   R20        2.07354  -0.00004   0.00014  -0.00021   0.00000   2.07354
   R21        2.84246  -0.00075  -0.00017  -0.00200  -0.00211   2.84035
   R22        2.07026  -0.00002  -0.00001  -0.00014  -0.00015   2.07012
   R23        2.07521   0.00011   0.00003   0.00033   0.00036   2.07557
   R24        2.61789  -0.00163  -0.00052  -0.00237  -0.00293   2.61497
   R25        2.64879   0.00103   0.00019   0.00111   0.00134   2.65013
   R26        2.67532  -0.00110  -0.00052  -0.00327  -0.00377   2.67155
   R27        2.03585   0.00049   0.00043   0.00073   0.00116   2.03701
   R28        2.58033  -0.00006  -0.00077   0.00142   0.00072   2.58105
   R29        1.91713  -0.00001   0.00004  -0.00005  -0.00001   1.91712
   R30        2.56186  -0.00007  -0.00002  -0.00053  -0.00054   2.56132
   R31        2.03689   0.00004   0.00016  -0.00019  -0.00003   2.03687
   R32        4.00098  -0.00153   0.00011  -0.00846  -0.00832   3.99266
   R33        2.91675   0.00011   0.00087   0.00019   0.00110   2.91785
   R34        2.07331  -0.00006  -0.00012  -0.00004  -0.00012   2.07319
   R35        2.07343  -0.00013  -0.00009  -0.00033  -0.00058   2.07285
   R36        2.06797   0.00007   0.00004   0.00007   0.00020   2.06818
   R37        2.84432   0.00013   0.00057   0.00057   0.00105   2.84537
   R38        2.07776   0.00009  -0.00006   0.00023   0.00017   2.07793
   R39        2.07787   0.00003  -0.00035   0.00011  -0.00024   2.07763
   R40        2.61476   0.00012   0.00056   0.00111   0.00150   2.61626
   R41        2.65289  -0.00006   0.00006  -0.00050  -0.00042   2.65247
   R42        2.67847   0.00046  -0.00106   0.00060  -0.00058   2.67789
   R43        2.03698   0.00008   0.00005  -0.00007  -0.00003   2.03695
   R44        2.58386   0.00026  -0.00020   0.00008  -0.00005   2.58381
   R45        1.91758  -0.00002   0.00006  -0.00002   0.00004   1.91762
   R46        2.55794  -0.00011   0.00096   0.00063   0.00161   2.55956
   R47        2.03714   0.00002  -0.00001   0.00009   0.00008   2.03722
   R48        3.98374   0.00017   0.00033   0.00470   0.00492   3.98866
   R49        1.84778   0.00010   0.00081   0.00013   0.00095   1.84873
   R50        1.84453   0.00131  -0.00436   0.00390  -0.00046   1.84407
   R51        4.15410  -0.00153  -0.01263  -0.02427  -0.03690   4.11720
    A1        1.91542  -0.00003   0.00002   0.00022   0.00012   1.91554
    A2        1.94021   0.00005   0.00058  -0.00003   0.00060   1.94081
    A3        1.95342  -0.00008  -0.00041  -0.00039  -0.00074   1.95268
    A4        1.88607   0.00000  -0.00012   0.00016  -0.00003   1.88604
    A5        1.87653   0.00007  -0.00001   0.00069   0.00061   1.87714
    A6        1.88983  -0.00001  -0.00007  -0.00062  -0.00054   1.88928
    A7        1.96453   0.00015  -0.00037   0.00393   0.00302   1.96755
    A8        1.91183  -0.00013   0.00029  -0.00205  -0.00158   1.91025
    A9        1.91267   0.00009  -0.00045   0.00122   0.00093   1.91360
   A10        1.89304   0.00005   0.00135  -0.00120   0.00030   1.89334
   A11        1.92025  -0.00016  -0.00034  -0.00145  -0.00165   1.91859
   A12        1.85839  -0.00001  -0.00046  -0.00076  -0.00128   1.85711
   A13        2.30255  -0.00033   0.00009  -0.00227  -0.00208   2.30047
   A14        2.14844   0.00009  -0.00029   0.00235   0.00187   2.15031
   A15        1.83036   0.00024   0.00030   0.00034   0.00072   1.83107
   A16        1.91382  -0.00010  -0.00141   0.00112  -0.00043   1.91339
   A17        2.23494  -0.00009   0.00058  -0.00162  -0.00099   2.23395
   A18        2.13409   0.00019   0.00071   0.00068   0.00145   2.13554
   A19        1.91395  -0.00033   0.00108  -0.00155  -0.00052   1.91343
   A20        2.18256   0.00021  -0.00015   0.00056   0.00046   2.18302
   A21        2.18664   0.00012  -0.00100   0.00102   0.00007   2.18672
   A22        1.91104  -0.00066  -0.00210  -0.00031  -0.00238   1.90867
   A23        2.17328   0.00061   0.00030   0.00160   0.00191   2.17518
   A24        2.19886   0.00004   0.00174  -0.00128   0.00047   2.19933
   A25        1.85550   0.00086   0.00221   0.00052   0.00271   1.85821
   A26        2.21280   0.00063   0.00989   0.00658   0.01664   2.22945
   A27        2.21189  -0.00150  -0.01074  -0.00658  -0.01783   2.19405
   A28        1.93914   0.00008   0.00056   0.00014   0.00072   1.93985
   A29        1.91652  -0.00012  -0.00103   0.00015  -0.00085   1.91567
   A30        1.95074   0.00001  -0.00024  -0.00011  -0.00039   1.95036
   A31        1.88666   0.00000   0.00011  -0.00042  -0.00026   1.88640
   A32        1.89003  -0.00005   0.00022  -0.00065  -0.00047   1.88957
   A33        1.87857   0.00008   0.00040   0.00088   0.00127   1.87984
   A34        1.96633  -0.00057  -0.00125  -0.00327  -0.00436   1.96197
   A35        1.90969   0.00011   0.00085   0.00004   0.00081   1.91050
   A36        1.91255   0.00029  -0.00015   0.00189   0.00170   1.91426
   A37        1.89448   0.00027   0.00208   0.00170   0.00374   1.89822
   A38        1.91944   0.00005  -0.00155  -0.00018  -0.00178   1.91766
   A39        1.85810  -0.00013   0.00014   0.00000   0.00016   1.85826
   A40        2.29974  -0.00043   0.00129  -0.00062   0.00062   2.30036
   A41        2.15079   0.00021  -0.00196   0.00003  -0.00178   2.14901
   A42        1.82997   0.00022   0.00070   0.00028   0.00095   1.83092
   A43        1.91509   0.00001  -0.00195   0.00113  -0.00078   1.91431
   A44        2.23189   0.00038   0.00116   0.00168   0.00277   2.23466
   A45        2.13597  -0.00038   0.00103  -0.00279  -0.00183   2.13414
   A46        1.91407  -0.00033   0.00082  -0.00158  -0.00076   1.91331
   A47        2.18333   0.00014   0.00002  -0.00014  -0.00011   2.18322
   A48        2.18578   0.00019  -0.00085   0.00171   0.00087   2.18665
   A49        1.91158  -0.00069  -0.00211  -0.00026  -0.00239   1.90919
   A50        2.17180   0.00060   0.00010   0.00159   0.00172   2.17352
   A51        2.19979   0.00010   0.00196  -0.00130   0.00069   2.20047
   A52        1.85403   0.00079   0.00255   0.00049   0.00302   1.85705
   A53        2.19980  -0.00046   0.00391   0.00081   0.00450   2.20430
   A54        2.22727  -0.00033  -0.00597  -0.00133  -0.00712   2.22016
   A55        1.94623   0.00006   0.00014  -0.00016  -0.00006   1.94617
   A56        1.94619  -0.00001  -0.00062  -0.00006  -0.00061   1.94558
   A57        1.91709  -0.00007   0.00027  -0.00044  -0.00023   1.91686
   A58        1.89969  -0.00006   0.00052  -0.00059   0.00001   1.89970
   A59        1.87596   0.00001  -0.00006   0.00022   0.00007   1.87603
   A60        1.87601   0.00008  -0.00024   0.00108   0.00088   1.87689
   A61        1.96893   0.00041   0.00017   0.00300   0.00291   1.97184
   A62        1.90923  -0.00001   0.00013   0.00035   0.00046   1.90969
   A63        1.91070  -0.00015  -0.00088  -0.00153  -0.00224   1.90847
   A64        1.90662  -0.00014   0.00035   0.00030   0.00072   1.90734
   A65        1.90855  -0.00014   0.00064  -0.00148  -0.00077   1.90778
   A66        1.85641   0.00002  -0.00044  -0.00087  -0.00133   1.85508
   A67        2.29673   0.00037  -0.00142   0.00231   0.00064   2.29737
   A68        2.15544  -0.00033   0.00183  -0.00212  -0.00006   2.15538
   A69        1.83102  -0.00004  -0.00042  -0.00020  -0.00061   1.83041
   A70        1.91407  -0.00003   0.00047   0.00008   0.00061   1.91468
   A71        2.24018   0.00005  -0.00051   0.00019  -0.00033   2.23985
   A72        2.12893  -0.00002  -0.00003  -0.00026  -0.00029   2.12864
   A73        1.91236   0.00013   0.00027   0.00040   0.00063   1.91299
   A74        2.18537  -0.00001  -0.00037  -0.00004  -0.00039   2.18497
   A75        2.18543  -0.00012   0.00009  -0.00039  -0.00029   2.18514
   A76        1.91116  -0.00004  -0.00020   0.00017  -0.00008   1.91108
   A77        2.17307  -0.00006   0.00079  -0.00109  -0.00028   2.17279
   A78        2.19891   0.00010  -0.00060   0.00089   0.00031   2.19922
   A79        1.85613  -0.00001  -0.00009  -0.00043  -0.00052   1.85561
   A80        2.15965   0.00050   0.00810   0.00818   0.01587   2.17551
   A81        2.26707  -0.00049  -0.00776  -0.00754  -0.01506   2.25201
   A82        1.94135   0.00026  -0.00139   0.00143  -0.00121   1.94014
   A83        2.20735   0.00016   0.00447   0.00663   0.00986   2.21721
   A84        2.13298  -0.00040  -0.00186  -0.00441  -0.00752   2.12545
   A85        1.87115   0.00061  -0.01397  -0.01112  -0.02538   1.84577
   A86        1.86079  -0.00034  -0.00093   0.00258   0.00110   1.86190
   A87        2.03686  -0.00069  -0.00286  -0.00965  -0.01254   2.02432
   A88        1.82352  -0.00042   0.00247  -0.00489  -0.00224   1.82128
   A89        1.82612  -0.00050   0.00192  -0.00509  -0.00385   1.82227
   A90        2.02747   0.00134   0.01180   0.02518   0.03715   2.06462
    D1        3.13373   0.00001  -0.00046  -0.00917  -0.00963   3.12410
    D2        1.02620  -0.00007  -0.00213  -0.00883  -0.01090   1.01530
    D3       -1.00662  -0.00002  -0.00148  -0.00744  -0.00899  -1.01560
    D4        1.04825   0.00000  -0.00069  -0.00950  -0.01005   1.03820
    D5       -1.05928  -0.00008  -0.00236  -0.00916  -0.01132  -1.07060
    D6       -3.09210  -0.00004  -0.00172  -0.00776  -0.00940  -3.10150
    D7       -1.06750   0.00004  -0.00072  -0.00841  -0.00926  -1.07676
    D8        3.10815  -0.00004  -0.00239  -0.00806  -0.01053   3.09762
    D9        1.07534   0.00000  -0.00174  -0.00667  -0.00861   1.06672
   D10       -1.78676  -0.00002   0.00323   0.00631   0.00953  -1.77723
   D11        1.27934   0.00004   0.00578   0.01505   0.02079   1.30013
   D12        0.33150  -0.00004   0.00429   0.00544   0.00970   0.34120
   D13       -2.88557   0.00001   0.00684   0.01418   0.02095  -2.86462
   D14        2.35784  -0.00012   0.00432   0.00305   0.00743   2.36527
   D15       -0.85924  -0.00006   0.00688   0.01179   0.01868  -0.84056
   D16        3.06675   0.00038   0.00732   0.01338   0.02046   3.08721
   D17       -0.10236   0.00037   0.00128   0.02085   0.02198  -0.08038
   D18       -0.00943   0.00033   0.00513   0.00571   0.01065   0.00122
   D19        3.10464   0.00032  -0.00091   0.01318   0.01218   3.11682
   D20       -3.08168  -0.00020  -0.00512  -0.00783  -0.01278  -3.09446
   D21        0.06813  -0.00008  -0.00423  -0.01130  -0.01551   0.05262
   D22        0.00183  -0.00018  -0.00314  -0.00123  -0.00423  -0.00240
   D23       -3.13155  -0.00006  -0.00225  -0.00470  -0.00696  -3.13850
   D24        0.01363  -0.00035  -0.00527  -0.00814  -0.01326   0.00037
   D25       -3.04907  -0.00017  -0.02120  -0.01459  -0.03600  -3.08507
   D26       -3.10233  -0.00034   0.00034  -0.01505  -0.01464  -3.11697
   D27        0.11816  -0.00015  -0.01559  -0.02149  -0.03739   0.08077
   D28        0.00678  -0.00004  -0.00009  -0.00391  -0.00404   0.00274
   D29       -3.13190   0.00012   0.00262  -0.00566  -0.00327  -3.13517
   D30        3.14013  -0.00017  -0.00097  -0.00043  -0.00130   3.13883
   D31        0.00145  -0.00001   0.00174  -0.00218  -0.00053   0.00092
   D32       -0.01231   0.00024   0.00321   0.00727   0.01041  -0.00189
   D33        3.05044   0.00018   0.02062   0.01449   0.03457   3.08501
   D34        3.12632   0.00008   0.00049   0.00906   0.00963   3.13595
   D35       -0.09411   0.00002   0.01790   0.01628   0.03379  -0.06032
   D36        1.06669  -0.00039  -0.03679   0.00024  -0.03668   1.03000
   D37        3.01175  -0.00075  -0.04056  -0.00907  -0.04976   2.96199
   D38       -0.97284   0.00022  -0.02723   0.02052  -0.00706  -0.97990
   D39       -1.98038  -0.00030  -0.05698  -0.00797  -0.06487  -2.04526
   D40       -0.03532  -0.00066  -0.06074  -0.01728  -0.07795  -0.11327
   D41        2.26327   0.00031  -0.04742   0.01231  -0.03525   2.22802
   D42       -1.04366  -0.00006  -0.00258  -0.00104  -0.00356  -1.04722
   D43        1.06539  -0.00001  -0.00017  -0.00101  -0.00113   1.06426
   D44        3.09656   0.00006   0.00040   0.00008   0.00051   3.09707
   D45       -3.12991  -0.00004  -0.00241  -0.00071  -0.00314  -3.13305
   D46       -1.02086   0.00001   0.00000  -0.00069  -0.00071  -1.02158
   D47        1.01031   0.00009   0.00057   0.00041   0.00092   1.01123
   D48        1.06974  -0.00007  -0.00207  -0.00185  -0.00392   1.06582
   D49       -3.10440  -0.00002   0.00034  -0.00183  -0.00149  -3.10589
   D50       -1.07322   0.00006   0.00091  -0.00073   0.00014  -1.07308
   D51        1.65457   0.00009  -0.00876  -0.00662  -0.01542   1.63915
   D52       -1.39583   0.00003  -0.01058  -0.00131  -0.01198  -1.40782
   D53       -0.46316   0.00013  -0.01047  -0.00573  -0.01620  -0.47936
   D54        2.76962   0.00006  -0.01229  -0.00042  -0.01276   2.75686
   D55       -2.48951   0.00010  -0.01097  -0.00660  -0.01754  -2.50705
   D56        0.74327   0.00003  -0.01279  -0.00129  -0.01410   0.72916
   D57       -3.05477  -0.00026  -0.00210  -0.00181  -0.00401  -3.05878
   D58        0.06368  -0.00017   0.00695  -0.00102   0.00593   0.06961
   D59        0.00794  -0.00019  -0.00066  -0.00641  -0.00710   0.00084
   D60        3.12639  -0.00011   0.00839  -0.00562   0.00284   3.12923
   D61        3.06560   0.00010   0.00255  -0.00105   0.00154   3.06714
   D62       -0.07528   0.00002   0.00075  -0.00144  -0.00067  -0.07596
   D63       -0.00567   0.00008   0.00104   0.00309   0.00417  -0.00150
   D64        3.13663   0.00000  -0.00076   0.00270   0.00195   3.13859
   D65       -0.00738   0.00023   0.00003   0.00743   0.00749   0.00011
   D66        3.06903   0.00027   0.00668   0.00693   0.01377   3.08280
   D67       -3.12734   0.00014  -0.00844   0.00663  -0.00184  -3.12919
   D68       -0.05093   0.00017  -0.00179   0.00612   0.00444  -0.04649
   D69        0.00123   0.00006  -0.00108   0.00151   0.00041   0.00164
   D70       -3.13358  -0.00016   0.00036  -0.00333  -0.00297  -3.13655
   D71       -3.14108   0.00014   0.00072   0.00191   0.00263  -3.13845
   D72        0.00730  -0.00008   0.00217  -0.00294  -0.00075   0.00655
   D73        0.00368  -0.00018   0.00064  -0.00538  -0.00474  -0.00106
   D74       -3.07137  -0.00021  -0.00675  -0.00498  -0.01168  -3.08305
   D75        3.13836   0.00005  -0.00086  -0.00043  -0.00130   3.13706
   D76        0.06331   0.00002  -0.00826  -0.00002  -0.00824   0.05507
   D77       -0.72528   0.00015  -0.01486   0.02996   0.01476  -0.71052
   D78       -2.69579   0.00047  -0.00925   0.03380   0.02468  -2.67111
   D79        1.44842  -0.00062  -0.02466   0.00991  -0.01473   1.43369
   D80        2.33728   0.00023  -0.00629   0.02944   0.02283   2.36011
   D81        0.36677   0.00056  -0.00068   0.03329   0.03275   0.39952
   D82       -1.77221  -0.00053  -0.01610   0.00940  -0.00666  -1.77886
   D83       -1.06242   0.00005   0.00227  -0.00198   0.00014  -1.06228
   D84        3.09485  -0.00004   0.00161  -0.00464  -0.00308   3.09177
   D85        1.06702   0.00004   0.00257  -0.00293  -0.00048   1.06654
   D86        1.06518   0.00000   0.00260  -0.00290  -0.00032   1.06486
   D87       -1.06074  -0.00009   0.00194  -0.00556  -0.00354  -1.06428
   D88       -3.08856  -0.00001   0.00290  -0.00385  -0.00094  -3.08950
   D89       -3.14020   0.00004   0.00208  -0.00187   0.00024  -3.13995
   D90        1.01707  -0.00004   0.00142  -0.00453  -0.00298   1.01410
   D91       -1.01075   0.00003   0.00238  -0.00282  -0.00038  -1.01113
   D92        0.01954  -0.00006  -0.00305  -0.00806  -0.01097   0.00856
   D93       -3.12304  -0.00009  -0.00461  -0.01440  -0.01885   3.14130
   D94        2.14692   0.00010  -0.00252  -0.00538  -0.00790   2.13902
   D95       -0.99565   0.00006  -0.00408  -0.01173  -0.01578  -1.01143
   D96       -2.11112  -0.00004  -0.00249  -0.00708  -0.00953  -2.12065
   D97        1.02949  -0.00008  -0.00404  -0.01342  -0.01740   1.01209
   D98       -3.13464  -0.00023  -0.00383  -0.00797  -0.01164   3.13690
   D99        0.01070  -0.00007   0.00077  -0.01070  -0.00985   0.00085
   D100       0.00780  -0.00020  -0.00248  -0.00249  -0.00484   0.00295
   D101      -3.13004  -0.00004   0.00212  -0.00522  -0.00306  -3.13310
   D102       3.13784   0.00013   0.00250   0.00632   0.00869  -3.13666
   D103      -0.01145   0.00006   0.00069   0.00271   0.00339  -0.00806
   D104      -0.00451   0.00011   0.00131   0.00141   0.00260  -0.00192
   D105       3.12939   0.00003  -0.00050  -0.00220  -0.00270   3.12669
   D106      -0.00832   0.00021   0.00277   0.00269   0.00537  -0.00294
   D107       3.10780   0.00017   0.01002   0.01040   0.02053   3.12833
   D108       3.12981   0.00007  -0.00147   0.00522   0.00372   3.13353
   D109      -0.03726   0.00003   0.00578   0.01293   0.01887  -0.01839
   D110      -0.00058   0.00002   0.00040   0.00024   0.00071   0.00013
   D111       3.13161  -0.00005  -0.00096  -0.00314  -0.00394   3.12767
   D112      -3.13448   0.00010   0.00221   0.00385   0.00601  -3.12847
   D113      -0.00229   0.00002   0.00085   0.00047   0.00136  -0.00093
   D114       0.00534  -0.00014  -0.00191  -0.00176  -0.00365   0.00169
   D115      -3.10864  -0.00012  -0.01027  -0.01044  -0.02034  -3.12897
   D116      -3.12668  -0.00006  -0.00053   0.00170   0.00109  -3.12559
   D117       0.04253  -0.00004  -0.00889  -0.00699  -0.01560   0.02693
   D118      -1.11072  -0.00010  -0.02399   0.05527   0.03175  -1.07898
   D119       0.86717   0.00026  -0.03894   0.04173   0.00284   0.87001
   D120       2.86866   0.00006  -0.02913   0.04511   0.01601   2.88467
   D121       1.99900  -0.00014  -0.01460   0.06512   0.05086   2.04987
   D122      -2.30629   0.00022  -0.02956   0.05158   0.02196  -2.28433
   D123      -0.30480   0.00002  -0.01974   0.05496   0.03512  -0.26968
   D124      -0.89628  -0.00025   0.01245  -0.01284  -0.00028  -0.89656
   D125      -2.96042  -0.00026   0.03034   0.01019   0.04070  -2.91972
   D126       1.32274  -0.00011   0.02019   0.00665   0.02660   1.34934
   D127       2.18112   0.00017   0.03138   0.06493   0.09640   2.27752
   D128       0.11698   0.00015   0.04927   0.08796   0.13738   0.25436
   D129      -1.88304   0.00031   0.03912   0.08442   0.12328  -1.75976
         Item               Value     Threshold  Converged?
 Maximum Force            0.002368     0.000450     NO 
 RMS     Force            0.000381     0.000300     NO 
 Maximum Displacement     0.254803     0.001800     NO 
 RMS     Displacement     0.045503     0.001200     NO 
 Predicted change in Energy=-2.858797D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384201   -2.648107    3.075848
      2          6           0       -3.243202   -3.135029    1.607006
      3          6           0       -2.000964   -2.615006    0.939414
      4          6           0       -1.801446   -1.588021    0.035142
      5          7           0       -0.715470   -3.106139    1.217789
      6          6           0        0.209419   -2.400393    0.504393
      7          7           0       -0.419721   -1.454989   -0.235429
      8          6           0       -2.046013    4.208469    2.700646
      9          6           0       -2.181603    4.345859    1.158981
     10          6           0       -1.175582    3.509969    0.418460
     11          6           0       -1.247147    2.232715   -0.109129
     12          7           0        0.154349    3.908206    0.220016
     13          6           0        0.845721    2.906171   -0.399202
     14          7           0        0.016487    1.856952   -0.619663
     15          6           0        5.226591    0.279541    2.435484
     16          6           0        5.710112   -0.118732    1.024206
     17          6           0        4.589628   -0.207775    0.022340
     18          6           0        3.227852    0.010355    0.143717
     19          7           0        4.780753   -0.551845   -1.324975
     20          6           0        3.578641   -0.540581   -1.976354
     21          7           0        2.596806   -0.200710   -1.107419
     22          1           0       -4.311193   -3.039530    3.508168
     23          1           0       -3.419948   -1.553878    3.129005
     24          1           0       -2.553812   -2.995662    3.703387
     25          1           0       -4.112507   -2.804839    1.028300
     26          1           0       -3.251217   -4.233132    1.579657
     27          1           0       -2.545072   -0.969127   -0.441262
     28          1           0       -0.508299   -3.872413    1.849384
     29          1           0        1.271755   -2.580341    0.531988
     30          1           0       -2.193256    3.170061    3.019590
     31          1           0       -2.802597    4.826535    3.195380
     32          1           0       -1.061348    4.540200    3.053334
     33          1           0       -3.187809    4.039989    0.852353
     34          1           0       -2.075336    5.400397    0.870860
     35          1           0       -2.100323    1.574745   -0.142555
     36          1           0        0.541688    4.804912    0.494046
     37          1           0        1.889839    2.956164   -0.662081
     38          1           0        4.746821    1.266154    2.432737
     39          1           0        4.521277   -0.456286    2.840816
     40          1           0        6.079444    0.330452    3.119467
     41          1           0        6.229297   -1.086692    1.075301
     42          1           0        6.453478    0.611803    0.674232
     43          1           0        2.672978    0.301676    1.020721
     44          1           0        5.675961   -0.764460   -1.752924
     45          1           0        3.450203   -0.757414   -3.024535
     46          8           0       -0.177315    0.095324   -3.511179
     47          1           0       -0.267980   -0.644848   -4.144428
     48          1           0       -0.421651    0.944734   -3.924786
     49         42           0        0.522231   -0.018470   -1.450950
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553857   0.000000
     3  C    2.545348   1.503083   0.000000
     4  C    3.588146   2.634890   1.382828   0.000000
     5  N    3.283947   2.557685   1.403994   2.209679   0.000000
     6  C    4.425816   3.698112   2.262983   2.218947   1.364708
     7  N    4.601764   3.766848   2.286094   1.414239   2.219370
     8  C    6.996010   7.520390   7.047253   6.384670   7.581075
     9  C    7.350931   7.569108   6.966669   6.051318   7.595082
    10  C    7.061276   7.060007   6.202255   5.150548   6.680083
    11  C    6.207537   5.978464   5.016780   3.863429   5.526912
    12  N    7.978870   7.941930   6.907620   5.836765   7.138149
    13  C    7.798604   7.565729   6.354440   5.233919   6.418710
    14  N    6.746632   6.364236   5.147741   3.949872   5.342683
    15  C    9.117397   9.169681   7.928062   7.657854   6.946487
    16  C    9.659892   9.465703   8.105508   7.717549   7.088736
    17  C    8.880377   8.510770   7.076135   6.538431   6.162278
    18  C    7.706105   7.342287   5.904758   5.278298   5.139644
    19  N    9.509366   8.924864   7.441490   6.800656   6.572559
    20  C    8.857064   8.130754   6.628494   5.838543   5.934983
    21  N    7.698176   7.077006   5.581920   4.751284   4.981894
    22  H    1.095183   2.182692   3.480787   4.524115   4.263743
    23  H    1.096103   2.201763   2.816704   3.491804   3.657385
    24  H    1.097335   2.211220   2.844308   4.000441   3.093527
    25  H    2.178864   1.095271   2.121922   2.794282   3.415633
    26  H    2.183707   1.098472   2.142749   3.388801   2.798406
    27  H    3.986625   3.061685   2.216131   1.078411   3.265993
    28  H    3.357671   2.842916   2.153408   3.190949   1.014401
    29  H    5.306010   4.674203   3.298164   3.267433   2.166990
    30  H    5.939074   6.546140   6.150700   5.630256   6.694851
    31  H    7.498188   8.130410   7.817195   7.220521   8.437670
    32  H    7.554331   8.109346   7.519874   6.871122   7.871172
    33  H    7.050754   7.214808   6.760558   5.853574   7.570544
    34  H    8.447101   8.646347   8.016041   7.043537   8.621528
    35  H    5.462503   5.152582   4.328342   3.181822   5.067448
    36  H    8.810551   8.866044   7.856119   6.824255   8.042945
    37  H    8.555435   8.282481   6.981480   5.895873   6.860980
    38  H    9.047019   9.159296   7.926286   7.534891   7.101384
    39  H    8.207064   8.305726   7.128466   7.009241   6.089290
    40  H    9.921406  10.060259   8.872505   8.677674   7.848400
    41  H    9.942814   9.706009   8.372060   8.113328   7.233827
    42  H   10.638360  10.437165   9.053187   8.566880   8.093970
    43  H    7.043734   6.867012   5.509934   4.956086   4.809742
    44  H   10.437993   9.821415   8.343163   7.732209   7.426909
    45  H    9.354062   8.479734   6.991335   6.134440   6.392703
    46  O    7.823008   6.784589   5.520811   4.248275   5.736036
    47  H    8.115188   6.937719   5.721032   4.550814   5.917058
    48  H    8.407978   7.430097   6.231085   4.898951   6.553013
    49  Mo   6.532007   5.765632   4.338473   3.173553   4.264712
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.355339   0.000000
     8  C    7.320352   6.583321   0.000000
     9  C    7.187307   6.220807   1.553703   0.000000
    10  C    6.071079   5.064554   2.540457   1.503050   0.000000
    11  C    4.895272   3.781501   3.526559   2.635656   1.383781
    12  N    6.315246   5.413026   3.329455   2.555360   1.402386
    13  C    5.420423   4.543994   4.434767   3.696663   2.262478
    14  N    4.407461   3.362568   4.561577   3.766939   2.287180
    15  C    6.006926   6.482531   8.270281   8.546680   7.449286
    16  C    5.977776   6.398994   9.038395   9.068070   7.806867
    17  C    4.922010   5.168710   8.408820   8.238756   6.871403
    18  C    3.879784   3.949148   7.209417   7.006393   5.631430
    19  N    5.259355   5.389593   9.245050   8.867465   7.417265
    20  C    4.578719   4.455767   8.721498   8.178510   6.689150
    21  N    3.624384   3.381274   7.449697   6.974313   5.507119
    22  H    5.465080   5.627508   7.636532   8.037276   7.891406
    23  H    4.558232   4.508942   5.939346   6.342033   6.166586
    24  H    4.268882   4.737330   7.291286   7.778847   7.417108
    25  H    4.372311   4.129864   7.500242   7.407965   6.991011
    26  H    4.060927   4.362337   8.600567   8.655641   8.100139
    27  H    3.244998   2.189874   6.076853   5.562550   4.762030
    28  H    2.119189   3.193468   8.269817   8.415260   7.549330
    29  H    1.077822   2.171736   7.861208   7.764731   6.564619
    30  H    6.567269   5.927197   1.096219   2.201023   2.813729
    31  H    8.279018   7.543612   1.095074   2.182568   3.477327
    32  H    7.502252   6.868037   1.097269   2.209369   2.831428
    33  H    7.289770   6.248228   2.179052   1.095458   2.125616
    34  H    8.136751   7.138714   2.183956   1.098342   2.141948
    35  H    4.642755   3.465882   3.875982   3.062625   2.216975
    36  H    7.212969   6.375170   3.452683   2.840630   2.152116
    37  H    5.733862   4.997436   5.326080   4.671633   3.297131
    38  H    6.144110   6.420038   7.407535   7.688309   6.645816
    39  H    5.275466   5.905434   8.056604   8.415328   7.352087
    40  H    6.982357   7.528763   9.013183   9.392118   8.369000
    41  H    6.187946   6.786980   9.957973  10.013133   8.740307
    42  H    6.934727   7.234637   9.449005   9.420338   8.165007
    43  H    3.692816   3.772078   6.352484   6.319928   5.046511
    44  H    6.136354   6.319569  10.207506   9.815083   8.362373
    45  H    5.065116   4.821000   9.361948   8.675392   7.173748
    46  O    4.743731   3.632185   7.680934   6.625300   5.300792
    47  H    4.992133   3.994950   8.577361   7.529625   6.237483
    48  H    5.586211   4.401139   7.562200   6.364728   5.100258
    49  Mo   3.097544   2.104365   6.457448   5.759325   4.339026
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209026   0.000000
    13  C    2.217607   1.365833   0.000000
    14  N    1.413724   2.220745   1.355394   0.000000
    15  C    7.224903   6.618395   5.841802   6.242382   0.000000
    16  C    7.430828   6.908651   5.902409   6.246839   1.544060
    17  C    6.327813   6.054096   4.887862   5.058546   2.542924
    18  C    5.002842   4.964422   3.788807   3.782265   3.052805
    19  N    6.750381   6.609287   5.319719   5.384979   3.876987
    20  C    5.870769   6.028393   4.672939   4.503079   4.780445
    21  N    4.657694   4.960935   3.636012   3.336154   4.438307
    22  H    7.090119   8.889547   8.787073   7.729382  10.155599
    23  H    5.435519   7.146480   7.108882   6.123345   8.865947
    24  H    6.601407   8.193376   7.951081   6.988781   8.536346
    25  H    5.906013   7.995271   7.696585   6.441791   9.935407
    26  H    6.976781   8.929047   8.465839   7.252863   9.642088
    27  H    3.470838   5.613604   5.149484   3.818395   8.380548
    28  H    6.454012   7.976966   7.269024   6.260769   7.104308
    29  H    5.470046   6.591447   5.581257   4.753059   5.238602
    30  H    3.400385   3.727428   4.581829   4.455489   7.984386
    31  H    4.479632   4.294141   5.469829   5.596446   9.258534
    32  H    3.919206   3.147225   4.269305   4.674661   7.620573
    33  H    2.820789   3.404003   4.372790   4.147287   9.351438
    34  H    3.417672   2.760747   4.045589   4.376458   9.054797
    35  H    1.077939   3.264972   3.243106   2.188186   7.874484
    36  H    3.190603   1.014497   2.120269   3.194784   6.796799
    37  H    3.266468   2.167120   1.077863   2.172444   5.281395
    38  H    6.582019   5.741722   5.091965   5.660587   1.097084
    39  H    7.014814   6.707268   5.942520   6.133442   1.096905
    40  H    8.229300   7.504259   6.812284   7.284967   1.094433
    41  H    8.265504   7.911101   6.862944   7.080745   2.173042
    42  H    7.908264   7.124017   6.153318   6.682770   2.172018
    43  H    4.513630   4.471206   3.484027   3.488078   2.919414
    44  H    7.721045   7.497633   6.215892   6.339221   4.339889
    45  H    6.285345   6.569458   5.205532   4.940519   5.834607
    46  O    4.157754   5.345080   4.316464   3.391424   8.037346
    47  H    5.052007   6.321158   5.279847   4.331731   8.622067
    48  H    4.110910   5.127702   4.228855   3.456580   8.532183
    49  Mo   3.162123   4.283253   3.124796   2.112824   6.109352
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505705   0.000000
    18  C    2.636957   1.384467   0.000000
    19  N    2.563191   1.403628   2.210119   0.000000
    20  C    3.704658   2.264428   2.218397   1.367295   0.000000
    21  N    3.774019   2.290796   1.417077   2.222668   1.354460
    22  H   10.729757   9.969677   8.801053  10.592985   9.928455
    23  H    9.478809   8.695784   7.453322   9.385814   8.721910
    24  H    9.151349   8.505948   7.425296   9.222392   8.711709
    25  H   10.183273   9.136950   7.911300   9.471218   8.562043
    26  H    9.876347   8.950284   7.877019   9.300608   8.539737
    27  H    8.427268   7.190169   5.884576   7.390723   6.327719
    28  H    7.310245   6.538848   5.651904   7.005484   6.514634
    29  H    5.099100   4.110608   3.269369   4.458270   3.971665
    30  H    8.789821   8.148669   6.902376   9.020235   8.487822
    31  H   10.081461   9.489860   8.299069  10.337687   9.811878
    32  H    8.466149   7.978955   6.883502   8.901048   8.523004
    33  H    9.823313   8.900615   7.609258   9.451120   8.646852
    34  H    9.544501   8.751761   7.596386   9.341137   8.681549
    35  H    8.076639   6.925317   5.560460   7.298610   6.331513
    36  H    7.157928   6.460290   5.506903   7.069183   6.625726
    37  H    5.185849   4.215187   3.334273   4.593793   4.099584
    38  H    2.197680   2.829697   3.020581   4.174526   4.906019
    39  H    2.197121   2.830235   3.027382   4.174958   4.909256
    40  H    2.174463   3.478712   4.133900   4.713609   5.742831
    41  H    1.099596   2.137694   3.328669   2.854061   4.078825
    42  H    1.099434   2.137898   3.323831   2.854630   4.076553
    43  H    3.066095   2.220327   1.077909   3.267033   3.242234
    44  H    2.851418   2.154433   3.192307   1.014762   2.121036
    45  H    4.680535   3.299067   3.267527   2.168208   1.078052
    46  O    7.434873   5.941496   4.996063   5.457175   4.106978
    47  H    7.920174   6.414776   5.571204   5.783396   4.416776
    48  H    7.951226   6.482361   5.544786   6.005312   4.690936
    49  Mo   5.748962   4.330143   3.140729   4.293643   3.144883
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.779692   0.000000
    23  H    7.481956   1.773484   0.000000
    24  H    7.581851   1.768735   1.777314   0.000000
    25  H    7.507174   2.498860   2.541162   3.101940   0.000000
    26  H    7.594746   2.503476   3.099573   2.554982   1.756655
    27  H    5.241482   4.796222   3.722116   4.613571   2.826005
    28  H    5.644977   4.231697   3.935827   2.896574   3.847624
    29  H    3.179002   6.343328   5.459872   4.986505   5.411747
    30  H    7.165123   6.579011   4.881838   6.213994   6.583934
    31  H    8.540540   8.015527   6.410553   7.842622   8.040520
    32  H    7.291789   8.259581   6.535021   7.709684   8.207310
    33  H    7.435456   7.644274   6.043871   7.617790   6.909247
    34  H    7.557440   9.120680   7.434321   8.873891   8.455811
    35  H    5.113338   6.285480   4.715166   5.990454   4.959893
    36  H    5.643089   9.704156   7.941774   8.985040   8.936178
    37  H    3.265575   9.580820   7.931371   8.615543   8.489682
    38  H    4.393969  10.086778   8.667957   8.548501   9.850539
    39  H    4.399712   9.226648   8.021896   7.566330   9.129247
    40  H    5.502497  10.930380   9.684484   9.270227  10.866411
    41  H    4.329460  10.992468   9.876431   9.364508  10.483661
    42  H    4.325318  11.715015  10.401953  10.164687  11.110304
    43  H    2.187961   8.132017   6.709075   6.737097   7.462795
    44  H    3.196199  11.515133  10.353355  10.123179  10.378461
    45  H    2.171069  10.398247   9.257396   9.291011   8.821112
    46  O    3.682587   8.728544   7.571431   8.200725   6.671098
    47  H    4.198533   8.980218   7.978977   8.505267   6.797284
    48  H    4.284937   9.287180   8.061564   8.846573   7.225980
    49  Mo   2.110707   7.555240   6.234921   6.700217   5.949062
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.903393   0.000000
    28  H    2.779652   4.221916   0.000000
    29  H    4.928144   4.255748   2.563899   0.000000
    30  H    7.615770   5.406861   7.335183   7.159720   0.000000
    31  H    9.213543   6.846983   9.096549   8.863171   1.773726
    32  H    9.161801   6.690764   8.516303   7.905862   1.777536
    33  H    8.305270   5.213232   8.413082   7.988686   2.538272
    34  H    9.730876   6.520211   9.455058   8.660833   3.099248
    35  H    6.166198   2.599676   6.014474   5.393575   3.542997
    36  H    9.861588   6.613805   8.845077   7.421347   4.065837
    37  H    9.118213   5.926644   7.660809   5.697430   5.502010
    38  H    9.743639   8.150341   7.373023   5.521273   7.220383
    39  H    8.733083   7.808222   6.160317   4.516823   7.633302
    40  H   10.500407   9.420721   7.916789   6.187216   8.747052
    41  H   10.001730   8.905242   7.331756   5.206093   9.635331
    42  H   10.884590   9.204215   8.363942   6.087715   9.317264
    43  H    7.481509   5.566003   5.313213   3.241652   5.991940
    44  H   10.140625   8.327529   7.802632   5.283491  10.009092
    45  H    8.842411   6.531573   7.009141   4.551654   9.154515
    46  O    7.355339   4.020413   6.677434   5.060255   7.494595
    47  H    7.385164   4.359329   6.811808   5.290159   8.341665
    48  H    8.069426   4.506298   7.520204   5.929301   7.504334
    49  Mo   6.417699   3.366240   5.177555   3.325208   6.125874
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770342   0.000000
    33  H    2.501363   3.101026   0.000000
    34  H    2.502322   2.555641   1.757455   0.000000
    35  H    4.712657   4.481863   2.872263   3.957682   0.000000
    36  H    4.299060   3.031461   3.823956   2.710241   4.221310
    37  H    6.355883   5.002298   5.408391   4.903754   4.254365
    38  H    8.381625   6.696219   8.552784   8.128545   7.321935
    39  H    9.037313   7.495047   9.143329   9.038626   7.541298
    40  H    9.955459   8.289588  10.236329   9.862099   8.893685
    41  H   11.001640   9.419556  10.724479  10.539974   8.828872
    42  H   10.478314   8.807102  10.234188   9.783147   8.646497
    43  H    7.428688   6.003482   6.953571   6.968924   5.075266
    44  H   11.297383   9.830100  10.413290  10.245599   8.278633
    45  H   10.438646   9.239010   9.061376   9.144633   6.674812
    46  O    8.617098   7.976920   6.607863   7.137824   4.151418
    47  H    9.499110   8.906286   7.445866   8.060064   4.929408
    48  H    8.451866   7.875960   6.328767   6.751728   4.185705
    49  Mo   7.491124   6.601346   5.961601   6.442226   3.335869
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563593   0.000000
    38  H    5.827904   4.538323   0.000000
    39  H    7.001761   5.553338   1.784432   0.000000
    40  H    7.588173   6.224729   1.767207   1.767622   0.000000
    41  H    8.209613   6.180135   3.094552   2.536097   2.491861
    42  H    7.250096   5.301750   2.536374   3.093267   2.489626
    43  H    5.009882   3.239048   2.687905   2.702491   4.001196
    44  H    7.901109   5.419197   4.744097   4.746653   5.010172
    45  H    7.195786   4.669752   5.963042   5.969943   6.770903
    46  O    6.224066   4.535955   7.806926   7.920156   9.119637
    47  H    7.202144   5.454375   8.488772   8.471492   9.695627
    48  H    5.946013   4.475945   8.199665   8.495220   9.605367
    49  Mo   5.200808   3.367657   5.880514   5.882457   7.203685
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759545   0.000000
    43  H    3.818108   3.808991   0.000000
    44  H    2.899805   2.896501   4.224649   0.000000
    45  H    4.963914   4.957347   4.253216   2.563404   0.000000
    46  O    7.967285   7.858233   5.357692   6.171834   3.758041
    47  H    8.345981   8.365205   6.018630   6.408122   3.884806
    48  H    8.565201   8.278237   5.869267   6.694714   4.324235
    49  Mo   6.331954   6.331930   3.292015   5.216188   3.405176
                   46         47         48         49
    46  O    0.000000
    47  H    0.978305   0.000000
    48  H    0.975842   1.612026   0.000000
    49  Mo   2.178728   2.876040   2.817542   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.545616   -2.850856    2.077435
      2          6           0       -4.062375   -3.323902    0.678443
      3          6           0       -2.697991   -2.799965    0.327439
      4          6           0       -2.291379   -1.764726   -0.494243
      5          7           0       -1.514108   -3.296324    0.895986
      6          6           0       -0.447409   -2.585598    0.427531
      7          7           0       -0.884846   -1.631861   -0.430362
      8          6           0       -3.158915    4.006322    2.095427
      9          6           0       -2.927523    4.158812    0.566638
     10          6           0       -1.775087    3.328077    0.075792
     11          6           0       -1.719928    2.056105   -0.466328
     12          7           0       -0.435969    3.725544    0.200169
     13          6           0        0.382151    2.728132   -0.248553
     14          7           0       -0.371462    1.682745   -0.668462
     15          6           0        3.972713    0.065587    3.512480
     16          6           0        4.775243   -0.320053    2.250994
     17          6           0        3.922364   -0.397209    1.012531
     18          6           0        2.570253   -0.177534    0.811810
     19          7           0        4.425641   -0.728680   -0.255148
     20          6           0        3.410826   -0.708743   -1.171253
     21          7           0        2.251801   -0.375287   -0.554788
     22          1           0       -5.548241   -3.244565    2.275332
     23          1           0       -4.593234   -1.757120    2.131420
     24          1           0       -3.886335   -3.206094    2.879494
     25          1           0       -4.770977   -2.986420   -0.085499
     26          1           0       -4.063367   -4.421672    0.639190
     27          1           0       -2.902034   -1.139791   -1.126324
     28          1           0       -1.461323   -4.069054    1.551052
     29          1           0        0.578580   -2.767928    0.702852
     30          1           0       -3.376820    2.965190    2.360488
     31          1           0       -4.010959    4.621111    2.404041
     32          1           0       -2.285166    4.332674    2.673404
     33          1           0       -3.833067    3.857920    0.028602
     34          1           0       -2.756708    5.215859    0.322036
     35          1           0       -2.541000    1.400194   -0.706272
     36          1           0       -0.124382    4.618794    0.566534
     37          1           0        1.458795    2.778563   -0.257548
     38          1           0        3.506777    1.053139    3.406474
     39          1           0        3.191996   -0.672693    3.732991
     40          1           0        4.640399    0.108208    4.378599
     41          1           0        5.268088   -1.289497    2.413453
     42          1           0        5.579901    0.412327    2.093192
     43          1           0        1.824287    0.106444    1.536227
     44          1           0        5.396542   -0.938957   -0.462220
     45          1           0        3.533020   -0.915222   -2.222267
     46          8           0        0.121988   -0.050586   -3.541409
     47          1           0        0.183305   -0.784447   -4.185434
     48          1           0       -0.018300    0.803252   -3.992573
     49         42           0        0.316499   -0.185600   -1.375586
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1882818      0.1481116      0.1184917
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.3392373151 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12984 LenP2D=   51026.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.002595   -0.001940    0.001622 Ang=  -0.42 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92497530     A.U. after   17 cycles
            NFock= 17  Conv=0.47D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12984 LenP2D=   51026.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000059392    0.000166473    0.000017186
      3        6          -0.000264242    0.000334645    0.000185453
      4        6           0.000069465   -0.000576656   -0.000556290
      5        7           0.000190350   -0.000092958    0.000676949
      6        6          -0.000308349   -0.000684905   -0.000108139
      7        7           0.000565509    0.000199101   -0.001048092
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000031293   -0.000163448   -0.000242575
     10        6          -0.000094939   -0.000220500    0.000681347
     11        6          -0.000339179    0.000730949   -0.000964374
     12        7           0.000438224    0.000091480   -0.000221962
     13        6          -0.000099634    0.000624468    0.000383424
     14        7           0.000727878   -0.000791045   -0.000706324
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000054526   -0.000103646    0.000118435
     17        6          -0.000639672    0.000226504    0.000215876
     18        6           0.000261149    0.000050089    0.000482166
     19        7           0.000552661    0.000200096    0.000179735
     20        6          -0.000459051    0.000343254    0.000082766
     21        7           0.000322733   -0.000222550    0.000050784
     22        1           0.000064941    0.000022384   -0.000076916
     23        1           0.000007133    0.000050825   -0.000047748
     24        1           0.000032348    0.000013729    0.000011913
     25        1          -0.000017516    0.000070064   -0.000069393
     26        1           0.000061484   -0.000012422   -0.000028975
     27        1           0.000027933    0.000095471    0.000105958
     28        1          -0.000041389    0.000000423    0.000020226
     29        1           0.000001266    0.000018464   -0.000302507
     30        1          -0.000005502   -0.000008954   -0.000050183
     31        1          -0.000006549    0.000008233    0.000128991
     32        1          -0.000072169   -0.000011391    0.000006448
     33        1           0.000034997   -0.000045342    0.000005902
     34        1          -0.000179394    0.000004020    0.000007501
     35        1           0.000283370   -0.000084214    0.000280697
     36        1          -0.000048547   -0.000008352    0.000069541
     37        1          -0.000003948   -0.000127379   -0.000091842
     38        1          -0.000072832   -0.000066623   -0.000008815
     39        1          -0.000082274    0.000036059    0.000081877
     40        1           0.000025118   -0.000061133   -0.000070594
     41        1          -0.000033147   -0.000068204   -0.000005714
     42        1           0.000046180    0.000100338   -0.000229648
     43        1          -0.000048418    0.000052134    0.000039134
     44        1          -0.000066278   -0.000123612   -0.000016352
     45        1           0.000047027   -0.000243883    0.000026742
     46        8          -0.000515068   -0.001451889    0.000016949
     47        1          -0.000077667   -0.000190850    0.000302947
     48        1          -0.000645478    0.001688224   -0.000761764
     49       42           0.000294110    0.000272842    0.001561507
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001688224 RMS     0.000362631

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001953982 RMS     0.000284814
 Search for a local minimum.
 Step number  10 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10
 DE= -2.57D-04 DEPred=-2.86D-04 R= 8.99D-01
 TightC=F SS=  1.41D+00  RLast= 2.99D-01 DXNew= 3.0514D+00 8.9746D-01
 Trust test= 8.99D-01 RLast= 2.99D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00168   0.00230   0.00230   0.00230   0.00318
     Eigenvalues ---    0.00389   0.00490   0.00515   0.00741   0.00764
     Eigenvalues ---    0.00830   0.01200   0.01316   0.01386   0.01405
     Eigenvalues ---    0.01465   0.01606   0.01822   0.01844   0.01867
     Eigenvalues ---    0.01902   0.01905   0.01922   0.02021   0.02113
     Eigenvalues ---    0.02150   0.02206   0.02276   0.02294   0.02425
     Eigenvalues ---    0.02578   0.03868   0.03997   0.04053   0.04404
     Eigenvalues ---    0.05259   0.05308   0.05319   0.05323   0.05344
     Eigenvalues ---    0.05361   0.05557   0.05560   0.05572   0.06372
     Eigenvalues ---    0.06887   0.09387   0.09438   0.09459   0.11280
     Eigenvalues ---    0.12781   0.12874   0.12925   0.13660   0.14410
     Eigenvalues ---    0.14641   0.15027   0.15835   0.15979   0.15998
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16007   0.16028   0.16048
     Eigenvalues ---    0.16080   0.17393   0.20047   0.20997   0.21613
     Eigenvalues ---    0.22281   0.22752   0.22798   0.23155   0.23208
     Eigenvalues ---    0.23592   0.23787   0.24522   0.24926   0.25039
     Eigenvalues ---    0.26356   0.27380   0.27465   0.28100   0.31895
     Eigenvalues ---    0.32132   0.32168   0.33717   0.33734   0.33762
     Eigenvalues ---    0.33784   0.33843   0.33910   0.34023   0.34024
     Eigenvalues ---    0.34089   0.34095   0.34112   0.34205   0.34239
     Eigenvalues ---    0.34265   0.34392   0.35736   0.36097   0.36197
     Eigenvalues ---    0.36318   0.36361   0.36381   0.39198   0.39958
     Eigenvalues ---    0.40263   0.42753   0.42842   0.43066   0.45259
     Eigenvalues ---    0.45423   0.45433   0.45568   0.45574   0.45584
     Eigenvalues ---    0.49421   0.49616   0.50357   0.53104   0.54263
     Eigenvalues ---    0.54403   0.54884   0.643891000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-5.01728288D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.78792    0.71690   -0.41189   -0.34536    0.25244
 Iteration  1 RMS(Cart)=  0.04315810 RMS(Int)=  0.00041801
 Iteration  2 RMS(Cart)=  0.00073589 RMS(Int)=  0.00007873
 New curvilinear step failed, DQL= 1.29D-06 SP=-1.93D-01.
 ITry= 1 IFail=1 DXMaxC= 1.51D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04096823 RMS(Int)=  0.00037584
 Iteration  2 RMS(Cart)=  0.00065887 RMS(Int)=  0.00007723
 New curvilinear step failed, DQL= 1.04D-06 SP=-2.07D-01.
 ITry= 2 IFail=1 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03879095 RMS(Int)=  0.00033651
 Iteration  2 RMS(Cart)=  0.00058660 RMS(Int)=  0.00007585
 New curvilinear step failed, DQL= 8.27D-07 SP=-2.22D-01.
 ITry= 3 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03662847 RMS(Int)=  0.00030007
 Iteration  2 RMS(Cart)=  0.00051914 RMS(Int)=  0.00007456
 New curvilinear step failed, DQL= 6.54D-07 SP=-2.39D-01.
 ITry= 4 IFail=1 DXMaxC= 1.39D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03448358 RMS(Int)=  0.00026660
 Iteration  2 RMS(Cart)=  0.00045661 RMS(Int)=  0.00007338
 New curvilinear step failed, DQL= 5.13D-07 SP=-2.58D-01.
 ITry= 5 IFail=1 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03235995 RMS(Int)=  0.00023626
 Iteration  2 RMS(Cart)=  0.00039913 RMS(Int)=  0.00007229
 New curvilinear step failed, DQL= 3.97D-07 SP=-2.79D-01.
 ITry= 6 IFail=1 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03026248 RMS(Int)=  0.00020927
 Iteration  2 RMS(Cart)=  0.00034689 RMS(Int)=  0.00007127
 New curvilinear step failed, DQL= 3.05D-07 SP=-3.04D-01.
 ITry= 7 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02819768 RMS(Int)=  0.00018600
 Iteration  2 RMS(Cart)=  0.00030018 RMS(Int)=  0.00007033
 New curvilinear step failed, DQL= 2.37D-07 SP=-3.23D-01.
 ITry= 8 IFail=1 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02617426 RMS(Int)=  0.00016691
 Iteration  2 RMS(Cart)=  0.00025943 RMS(Int)=  0.00006946
 New curvilinear step failed, DQL= 2.08D-07 SP=-3.05D-01.
 ITry= 9 IFail=1 DXMaxC= 1.19D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02420371 RMS(Int)=  0.00015257
 Iteration  2 RMS(Cart)=  0.00022534 RMS(Int)=  0.00006865
 New curvilinear step failed, DQL= 2.42D-07 SP=-2.14D-01.
 ITry=10 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00865599 RMS(Int)=  0.00595105 XScale=  4.99970493
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00865593 RMS(Int)=  0.00446386 XScale=  2.49947337
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00865589 RMS(Int)=  0.00297861 XScale=  1.66606080
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00865647 RMS(Int)=  0.00149962 XScale=  1.24944732
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00866069 RMS(Int)=  0.00016566 XScale=  0.99964391
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00026310 RMS(Int)=  0.00007357 XScale=  0.99977529
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000196 RMS(Int)=  0.00007355 XScale=  0.99982646
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000593 RMS(Int)=  0.00000721 XScale=  5.06933985
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00005   0.00000   0.00000  -0.00009  -6.39531
    Y1       -5.00420   0.00014  -0.00002   0.00000  -0.00010  -5.00429
    Z1        5.81251  -0.00009   0.00000   0.00000   0.00001   5.81252
    X8       -3.86640   0.00006   0.00000   0.00000   0.00001  -3.86639
    Y8        7.95285  -0.00013   0.00002   0.00000   0.00007   7.95292
    Z8        5.10348  -0.00005   0.00000   0.00000   0.00000   5.10348
   X15        9.87682  -0.00014   0.00001   0.00000   0.00008   9.87690
   Y15        0.52826   0.00003   0.00000   0.00000   0.00003   0.52828
   Z15        4.60240   0.00028   0.00000   0.00000  -0.00001   4.60239
    R1        2.93636  -0.00004   0.00027  -0.00036  -0.00008   2.93629
    R2        2.06960  -0.00009   0.00004  -0.00026  -0.00022   2.06938
    R3        2.07133   0.00005  -0.00007   0.00016   0.00009   2.07143
    R4        2.07366   0.00003   0.00006  -0.00004   0.00002   2.07368
    R5        2.84041  -0.00024   0.00017  -0.00040  -0.00036   2.84006
    R6        2.06976   0.00007  -0.00016   0.00029   0.00012   2.06988
    R7        2.07581   0.00001   0.00004  -0.00004   0.00000   2.07581
    R8        2.61317  -0.00010  -0.00028  -0.00003  -0.00034   2.61282
    R9        2.65316   0.00023   0.00026   0.00010   0.00034   2.65351
   R10        2.67252  -0.00016  -0.00010  -0.00035  -0.00052   2.67200
   R11        2.03790  -0.00001   0.00028  -0.00021   0.00008   2.03798
   R12        2.57893   0.00024  -0.00026   0.00102   0.00069   2.57961
   R13        1.91694   0.00000  -0.00001   0.00008   0.00007   1.91701
   R14        2.56122   0.00034  -0.00029   0.00073   0.00041   2.56163
   R15        2.03679  -0.00001   0.00025  -0.00026  -0.00001   2.03678
   R16        3.97667  -0.00047  -0.00104  -0.00198  -0.00314   3.97354
   R17        2.93607   0.00012  -0.00007   0.00032   0.00025   2.93632
   R18        2.07155  -0.00001  -0.00012   0.00006  -0.00006   2.07150
   R19        2.06939   0.00007   0.00008   0.00004   0.00013   2.06952
   R20        2.07354  -0.00007   0.00006  -0.00018  -0.00013   2.07341
   R21        2.84035   0.00008  -0.00023   0.00010  -0.00014   2.84022
   R22        2.07012  -0.00002   0.00000  -0.00008  -0.00008   2.07003
   R23        2.07557  -0.00002   0.00002  -0.00003  -0.00001   2.07556
   R24        2.61497  -0.00021  -0.00076   0.00004  -0.00080   2.61417
   R25        2.65013   0.00041   0.00075  -0.00001   0.00077   2.65089
   R26        2.67155  -0.00006   0.00004  -0.00046  -0.00045   2.67110
   R27        2.03701  -0.00018   0.00039  -0.00053  -0.00014   2.03687
   R28        2.58105   0.00017  -0.00051   0.00087   0.00041   2.58146
   R29        1.91712  -0.00001   0.00002  -0.00001   0.00001   1.91713
   R30        2.56132   0.00049   0.00001   0.00050   0.00051   2.56184
   R31        2.03687   0.00001   0.00013  -0.00019  -0.00006   2.03681
   R32        3.99266  -0.00029  -0.00183  -0.00035  -0.00222   3.99044
   R33        2.91785  -0.00028  -0.00001  -0.00047  -0.00046   2.91739
   R34        2.07319  -0.00003  -0.00009   0.00004  -0.00005   2.07314
   R35        2.07285   0.00006   0.00000   0.00011   0.00011   2.07296
   R36        2.06818  -0.00003   0.00006  -0.00016  -0.00009   2.06809
   R37        2.84537  -0.00030   0.00030  -0.00069  -0.00045   2.84492
   R38        2.07793   0.00004   0.00003   0.00005   0.00008   2.07802
   R39        2.07763   0.00017  -0.00009   0.00040   0.00030   2.07793
   R40        2.61626  -0.00030   0.00035  -0.00042  -0.00019   2.61607
   R41        2.65247  -0.00007  -0.00040  -0.00012  -0.00049   2.65198
   R42        2.67789   0.00040   0.00045   0.00042   0.00078   2.67867
   R43        2.03695   0.00007   0.00015   0.00001   0.00016   2.03711
   R44        2.58381   0.00012   0.00023   0.00016   0.00045   2.58426
   R45        1.91762  -0.00003  -0.00001  -0.00001  -0.00002   1.91760
   R46        2.55956  -0.00035  -0.00056   0.00012  -0.00044   2.55912
   R47        2.03722   0.00002  -0.00006   0.00008   0.00002   2.03724
   R48        3.98866   0.00004   0.00070   0.00156   0.00219   3.99085
   R49        1.84873  -0.00004   0.00007   0.00021   0.00028   1.84901
   R50        1.84407   0.00195  -0.00076   0.00084   0.00008   1.84416
   R51        4.11720   0.00082   0.00362  -0.00975  -0.00613   4.11107
    A1        1.91554  -0.00005   0.00017  -0.00040  -0.00023   1.91532
    A2        1.94081  -0.00007   0.00019  -0.00044  -0.00026   1.94056
    A3        1.95268   0.00003  -0.00023   0.00029   0.00005   1.95273
    A4        1.88604   0.00005  -0.00011   0.00025   0.00014   1.88617
    A5        1.87714   0.00003  -0.00012   0.00044   0.00032   1.87746
    A6        1.88928   0.00002   0.00010  -0.00010  -0.00001   1.88928
    A7        1.96755   0.00002  -0.00069   0.00152   0.00055   1.96810
    A8        1.91025   0.00003   0.00007   0.00021   0.00035   1.91059
    A9        1.91360   0.00002  -0.00003  -0.00019  -0.00013   1.91347
   A10        1.89334  -0.00004   0.00069  -0.00064   0.00013   1.89347
   A11        1.91859  -0.00005   0.00018  -0.00117  -0.00090   1.91769
   A12        1.85711   0.00002  -0.00018   0.00020  -0.00002   1.85709
   A13        2.30047  -0.00015   0.00037  -0.00078  -0.00042   2.30005
   A14        2.15031   0.00005  -0.00033   0.00064   0.00025   2.15056
   A15        1.83107   0.00011   0.00010   0.00018   0.00033   1.83140
   A16        1.91339   0.00020  -0.00096   0.00150   0.00044   1.91384
   A17        2.23395  -0.00008   0.00078  -0.00129  -0.00048   2.23348
   A18        2.13554  -0.00011   0.00014   0.00003   0.00020   2.13574
   A19        1.91343  -0.00027   0.00069  -0.00150  -0.00084   1.91259
   A20        2.18302   0.00009  -0.00011   0.00037   0.00030   2.18332
   A21        2.18672   0.00018  -0.00066   0.00113   0.00052   2.18724
   A22        1.90867   0.00014  -0.00133   0.00181   0.00043   1.90910
   A23        2.17518   0.00015   0.00060  -0.00001   0.00063   2.17582
   A24        2.19933  -0.00028   0.00066  -0.00176  -0.00106   2.19827
   A25        1.85821  -0.00017   0.00151  -0.00199  -0.00042   1.85779
   A26        2.22945  -0.00051  -0.00326   0.00293  -0.00022   2.22923
   A27        2.19405   0.00067   0.00141  -0.00056   0.00086   2.19492
   A28        1.93985  -0.00011   0.00020  -0.00058  -0.00038   1.93948
   A29        1.91567   0.00017  -0.00060   0.00129   0.00069   1.91636
   A30        1.95036   0.00003   0.00018  -0.00013   0.00005   1.95041
   A31        1.88640  -0.00003   0.00005  -0.00023  -0.00018   1.88622
   A32        1.88957   0.00002   0.00026  -0.00035  -0.00009   1.88948
   A33        1.87984  -0.00008  -0.00009  -0.00001  -0.00010   1.87974
   A34        1.96197   0.00020  -0.00002   0.00007   0.00003   1.96199
   A35        1.91050  -0.00005   0.00010  -0.00038  -0.00030   1.91020
   A36        1.91426  -0.00008   0.00014   0.00002   0.00018   1.91444
   A37        1.89822  -0.00013   0.00016  -0.00031  -0.00015   1.89807
   A38        1.91766   0.00005  -0.00033   0.00104   0.00072   1.91838
   A39        1.85826  -0.00001  -0.00005  -0.00047  -0.00052   1.85774
   A40        2.30036  -0.00051  -0.00032  -0.00036  -0.00076   2.29960
   A41        2.14901   0.00064   0.00023   0.00086   0.00121   2.15023
   A42        1.83092  -0.00012   0.00036  -0.00064  -0.00028   1.83065
   A43        1.91431   0.00043  -0.00095   0.00198   0.00106   1.91536
   A44        2.23466  -0.00012   0.00027  -0.00039  -0.00015   2.23451
   A45        2.13414  -0.00030   0.00069  -0.00165  -0.00099   2.13315
   A46        1.91331  -0.00010   0.00033  -0.00073  -0.00042   1.91290
   A47        2.18322  -0.00002   0.00017  -0.00035  -0.00016   2.18306
   A48        2.18665   0.00011  -0.00051   0.00108   0.00058   2.18723
   A49        1.90919   0.00008  -0.00107   0.00142   0.00032   1.90951
   A50        2.17352   0.00011   0.00070  -0.00011   0.00063   2.17414
   A51        2.20047  -0.00020   0.00032  -0.00131  -0.00094   2.19953
   A52        1.85705  -0.00030   0.00131  -0.00202  -0.00069   1.85636
   A53        2.20430  -0.00060  -0.00094   0.00033  -0.00084   2.20346
   A54        2.22016   0.00090  -0.00028   0.00174   0.00164   2.22180
   A55        1.94617   0.00001   0.00024  -0.00022   0.00002   1.94619
   A56        1.94558   0.00014  -0.00012   0.00060   0.00048   1.94606
   A57        1.91686  -0.00013   0.00004  -0.00065  -0.00060   1.91625
   A58        1.89970  -0.00010   0.00013  -0.00054  -0.00041   1.89929
   A59        1.87603   0.00008  -0.00011   0.00053   0.00043   1.87645
   A60        1.87689   0.00000  -0.00020   0.00029   0.00009   1.87698
   A61        1.97184   0.00007   0.00076   0.00014   0.00075   1.97259
   A62        1.90969  -0.00002   0.00017   0.00003   0.00022   1.90991
   A63        1.90847   0.00011  -0.00048   0.00071   0.00030   1.90876
   A64        1.90734  -0.00003  -0.00007  -0.00003  -0.00005   1.90728
   A65        1.90778  -0.00016  -0.00010  -0.00121  -0.00126   1.90652
   A66        1.85508   0.00002  -0.00035   0.00037   0.00000   1.85508
   A67        2.29737   0.00043   0.00008   0.00099   0.00089   2.29825
   A68        2.15538  -0.00065  -0.00010  -0.00158  -0.00151   2.15387
   A69        1.83041   0.00022   0.00002   0.00059   0.00062   1.83103
   A70        1.91468  -0.00026  -0.00011  -0.00062  -0.00069   1.91399
   A71        2.23985   0.00015  -0.00033   0.00032  -0.00001   2.23984
   A72        2.12864   0.00011   0.00038   0.00032   0.00070   2.12934
   A73        1.91299  -0.00006  -0.00005  -0.00004  -0.00012   1.91287
   A74        2.18497   0.00009   0.00018   0.00025   0.00045   2.18542
   A75        2.18514  -0.00003  -0.00013  -0.00019  -0.00031   2.18484
   A76        1.91108  -0.00007   0.00029  -0.00041  -0.00017   1.91091
   A77        2.17279  -0.00005   0.00008  -0.00048  -0.00039   2.17240
   A78        2.19922   0.00012  -0.00036   0.00094   0.00060   2.19981
   A79        1.85561   0.00016  -0.00015   0.00049   0.00037   1.85598
   A80        2.17551  -0.00030  -0.00237   0.00184  -0.00079   2.17472
   A81        2.25201   0.00014   0.00250  -0.00230   0.00044   2.25245
   A82        1.94014   0.00020  -0.00055  -0.00050  -0.00090   1.93924
   A83        2.21721  -0.00037  -0.00023   0.00175   0.00167   2.21888
   A84        2.12545   0.00017   0.00075  -0.00133  -0.00044   2.12502
   A85        1.84577   0.00121   0.00354   0.00041   0.00365   1.84942
   A86        1.86190  -0.00033  -0.00143  -0.00036  -0.00185   1.86004
   A87        2.02432  -0.00122  -0.00253  -0.00937  -0.01167   2.01265
   A88        1.82128  -0.00061   0.00088  -0.00543  -0.00447   1.81681
   A89        1.82227  -0.00056   0.00081  -0.00501  -0.00439   1.81787
   A90        2.06462   0.00158  -0.00016   0.01808   0.01806   2.08268
    D1        3.12410  -0.00001  -0.00002  -0.00093  -0.00096   3.12314
    D2        1.01530   0.00001  -0.00049  -0.00127  -0.00173   1.01357
    D3       -1.01560  -0.00004  -0.00029  -0.00153  -0.00183  -1.01744
    D4        1.03820   0.00001  -0.00011  -0.00070  -0.00082   1.03738
    D5       -1.07060   0.00003  -0.00058  -0.00105  -0.00160  -1.07220
    D6       -3.10150  -0.00002  -0.00038  -0.00130  -0.00170  -3.10320
    D7       -1.07676   0.00002  -0.00021  -0.00046  -0.00067  -1.07743
    D8        3.09762   0.00004  -0.00067  -0.00080  -0.00145   3.09618
    D9        1.06672  -0.00002  -0.00047  -0.00105  -0.00155   1.06517
   D10       -1.77723  -0.00003  -0.00542   0.00066  -0.00470  -1.78193
   D11        1.30013  -0.00001  -0.00229   0.00161  -0.00070   1.29943
   D12        0.34120  -0.00001  -0.00531   0.00147  -0.00382   0.33738
   D13       -2.86462   0.00001  -0.00217   0.00242   0.00019  -2.86444
   D14        2.36527  -0.00003  -0.00504   0.00071  -0.00426   2.36100
   D15       -0.84056  -0.00001  -0.00190   0.00165  -0.00026  -0.84082
   D16        3.08721  -0.00020   0.00114  -0.00080   0.00017   3.08738
   D17       -0.08038   0.00015  -0.00079   0.00983   0.00906  -0.07132
   D18        0.00122  -0.00022  -0.00156  -0.00164  -0.00330  -0.00208
   D19        3.11682   0.00013  -0.00348   0.00899   0.00559   3.12241
   D20       -3.09446  -0.00001  -0.00127  -0.00401  -0.00518  -3.09964
   D21        0.05262   0.00005   0.00182  -0.00352  -0.00164   0.05098
   D22       -0.00240   0.00000   0.00116  -0.00332  -0.00211  -0.00451
   D23       -3.13850   0.00006   0.00425  -0.00283   0.00143  -3.13708
   D24        0.00037   0.00036   0.00142   0.00597   0.00749   0.00786
   D25       -3.08507   0.00036   0.00369  -0.00102   0.00299  -3.08208
   D26       -3.11697   0.00003   0.00320  -0.00393  -0.00079  -3.11776
   D27        0.08077   0.00003   0.00547  -0.01091  -0.00529   0.07548
   D28        0.00274   0.00023  -0.00032   0.00726   0.00697   0.00971
   D29       -3.13517   0.00003   0.00450  -0.00167   0.00282  -3.13234
   D30        3.13883   0.00017  -0.00341   0.00677   0.00342  -3.14094
   D31        0.00092  -0.00003   0.00142  -0.00216  -0.00072   0.00019
   D32       -0.00189  -0.00036  -0.00067  -0.00800  -0.00874  -0.01063
   D33        3.08501  -0.00040  -0.00342  -0.00105  -0.00439   3.08062
   D34        3.13595  -0.00015  -0.00554   0.00108  -0.00453   3.13143
   D35       -0.06032  -0.00020  -0.00829   0.00803  -0.00018  -0.06051
   D36        1.03000  -0.00023  -0.01077  -0.01026  -0.02112   1.00889
   D37        2.96199  -0.00053  -0.00884  -0.01633  -0.02536   2.93664
   D38       -0.97990   0.00030  -0.01242   0.00073  -0.01186  -0.99176
   D39       -2.04526  -0.00020  -0.00796  -0.01851  -0.02640  -2.07165
   D40       -0.11327  -0.00050  -0.00603  -0.02458  -0.03063  -0.14391
   D41        2.22802   0.00034  -0.00961  -0.00752  -0.01714   2.21089
   D42       -1.04722   0.00009  -0.00018   0.00141   0.00124  -1.04598
   D43        1.06426   0.00002   0.00008   0.00080   0.00087   1.06512
   D44        3.09707  -0.00006   0.00016   0.00001   0.00017   3.09724
   D45       -3.13305   0.00008   0.00002   0.00123   0.00126  -3.13179
   D46       -1.02158   0.00001   0.00028   0.00061   0.00088  -1.02069
   D47        1.01123  -0.00007   0.00036  -0.00017   0.00019   1.01142
   D48        1.06582   0.00006   0.00042   0.00047   0.00090   1.06672
   D49       -3.10589  -0.00001   0.00068  -0.00015   0.00052  -3.10536
   D50       -1.07308  -0.00009   0.00076  -0.00093  -0.00017  -1.07325
   D51        1.63915   0.00005   0.00630   0.00125   0.00750   1.64665
   D52       -1.40782  -0.00006   0.00095   0.00368   0.00458  -1.40323
   D53       -0.47936   0.00007   0.00607   0.00190   0.00796  -0.47140
   D54        2.75686  -0.00003   0.00072   0.00433   0.00504   2.76190
   D55       -2.50705   0.00013   0.00622   0.00207   0.00827  -2.49878
   D56        0.72916   0.00002   0.00086   0.00450   0.00535   0.73452
   D57       -3.05878   0.00002  -0.00205   0.00180  -0.00025  -3.05903
   D58        0.06961  -0.00024  -0.00199  -0.00419  -0.00619   0.06342
   D59        0.00084   0.00015   0.00256  -0.00024   0.00235   0.00319
   D60        3.12923  -0.00011   0.00262  -0.00623  -0.00360   3.12563
   D61        3.06714  -0.00003   0.00280  -0.00209   0.00067   3.06780
   D62       -0.07596   0.00002   0.00038   0.00105   0.00141  -0.07455
   D63       -0.00150  -0.00008  -0.00133  -0.00021  -0.00154  -0.00304
   D64        3.13859  -0.00003  -0.00375   0.00293  -0.00080   3.13779
   D65        0.00011  -0.00016  -0.00289   0.00061  -0.00232  -0.00221
   D66        3.08280  -0.00009  -0.00173   0.00158  -0.00017   3.08263
   D67       -3.12919   0.00008  -0.00296   0.00617   0.00321  -3.12598
   D68       -0.04649   0.00015  -0.00179   0.00715   0.00536  -0.04114
   D69        0.00164  -0.00001  -0.00046   0.00061   0.00013   0.00177
   D70       -3.13655   0.00004  -0.00267   0.00168  -0.00096  -3.13751
   D71       -3.13845  -0.00007   0.00196  -0.00254  -0.00061  -3.13906
   D72        0.00655  -0.00001  -0.00025  -0.00148  -0.00171   0.00485
   D73       -0.00106   0.00010   0.00202  -0.00073   0.00131   0.00025
   D74       -3.08305   0.00010   0.00084  -0.00165  -0.00076  -3.08380
   D75        3.13706   0.00005   0.00424  -0.00182   0.00243   3.13949
   D76        0.05507   0.00004   0.00306  -0.00274   0.00036   0.05543
   D77       -0.71052   0.00018  -0.01225  -0.01636  -0.02874  -0.73926
   D78       -2.67111   0.00033  -0.01250  -0.01390  -0.02627  -2.69738
   D79        1.43369  -0.00090  -0.01309  -0.02944  -0.04255   1.39114
   D80        2.36011   0.00022  -0.01076  -0.01533  -0.02625   2.33386
   D81        0.39952   0.00036  -0.01102  -0.01286  -0.02378   0.37574
   D82       -1.77886  -0.00087  -0.01161  -0.02840  -0.04006  -1.81892
   D83       -1.06228   0.00004   0.00136  -0.00065   0.00071  -1.06158
   D84        3.09177   0.00004   0.00081  -0.00073   0.00010   3.09187
   D85        1.06654  -0.00004   0.00141  -0.00159  -0.00019   1.06635
   D86        1.06486   0.00002   0.00162  -0.00107   0.00053   1.06539
   D87       -1.06428   0.00002   0.00106  -0.00115  -0.00007  -1.06435
   D88       -3.08950  -0.00006   0.00166  -0.00202  -0.00036  -3.08986
   D89       -3.13995   0.00002   0.00132  -0.00075   0.00056  -3.13940
   D90        1.01410   0.00002   0.00076  -0.00083  -0.00005   1.01405
   D91       -1.01113  -0.00006   0.00136  -0.00169  -0.00034  -1.01147
   D92        0.00856  -0.00001   0.00242  -0.00765  -0.00520   0.00336
   D93        3.14130   0.00001   0.00048  -0.00623  -0.00570   3.13560
   D94        2.13902  -0.00001   0.00311  -0.00754  -0.00444   2.13458
   D95       -1.01143   0.00002   0.00116  -0.00612  -0.00494  -1.01637
   D96       -2.12065  -0.00008   0.00259  -0.00778  -0.00518  -2.12583
   D97        1.01209  -0.00006   0.00065  -0.00636  -0.00567   1.00641
   D98        3.13690   0.00003  -0.00120  -0.00017  -0.00130   3.13561
   D99        0.00085   0.00003   0.00245  -0.00335  -0.00090  -0.00005
   D100       0.00295   0.00001   0.00049  -0.00139  -0.00086   0.00209
   D101      -3.13310   0.00001   0.00414  -0.00457  -0.00046  -3.13356
   D102      -3.13666  -0.00003   0.00096   0.00022   0.00114  -3.13552
   D103      -0.00806   0.00006   0.00106   0.00202   0.00307  -0.00499
   D104      -0.00192  -0.00001  -0.00053   0.00132   0.00076  -0.00115
   D105       3.12669   0.00008  -0.00043   0.00312   0.00269   3.12937
   D106      -0.00294  -0.00001  -0.00028   0.00097   0.00065  -0.00229
   D107       3.12833  -0.00001  -0.00138   0.00418   0.00270   3.13102
   D108       3.13353  -0.00001  -0.00365   0.00391   0.00028   3.13381
   D109      -0.01839  -0.00001  -0.00475   0.00712   0.00232  -0.01606
   D110       0.00013   0.00000   0.00037  -0.00077  -0.00038  -0.00025
   D111       3.12767   0.00012   0.00046   0.00233   0.00281   3.13048
   D112      -3.12847  -0.00009   0.00027  -0.00257  -0.00231  -3.13078
   D113      -0.00093   0.00003   0.00036   0.00053   0.00088  -0.00005
   D114       0.00169   0.00001  -0.00006  -0.00011  -0.00016   0.00153
   D115      -3.12897   0.00001   0.00122  -0.00355  -0.00231  -3.13129
   D116      -3.12559  -0.00012  -0.00015  -0.00325  -0.00340  -3.12899
   D117       0.02693  -0.00012   0.00113  -0.00669  -0.00555   0.02138
   D118      -1.07898  -0.00065  -0.02015  -0.00667  -0.02658  -1.10555
   D119       0.87001   0.00032  -0.01639  -0.00866  -0.02512   0.84489
   D120       2.88467   0.00003  -0.01506  -0.00911  -0.02414   2.86053
   D121       2.04987  -0.00064  -0.02159  -0.00267  -0.02406   2.02581
   D122      -2.28433   0.00032  -0.01783  -0.00466  -0.02260  -2.30694
   D123      -0.26968   0.00004  -0.01650  -0.00511  -0.02162  -0.29130
   D124      -0.89656   0.00031  -0.01931   0.02133   0.00207  -0.89449
   D125      -2.91972  -0.00017  -0.02266   0.02907   0.00650  -2.91322
   D126       1.34934   0.00014  -0.02404   0.02973   0.00555   1.35489
   D127       2.27752   0.00013  -0.04333   0.02472  -0.01856   2.25896
   D128       0.25436  -0.00035  -0.04668   0.03246  -0.01413   0.24023
   D129      -1.75976  -0.00004  -0.04806   0.03312  -0.01508  -1.77484
         Item               Value     Threshold  Converged?
 Maximum Force            0.001954     0.000450     NO 
 RMS     Force            0.000289     0.000300     YES
 Maximum Displacement     0.151029     0.001800     NO 
 RMS     Displacement     0.043276     0.001200     NO 
 Predicted change in Energy=-9.196837D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384251   -2.648158    3.075854
      2          6           0       -3.276876   -3.104767    1.594529
      3          6           0       -2.031315   -2.602485    0.920009
      4          6           0       -1.819257   -1.563855    0.032321
      5          7           0       -0.754951   -3.132551    1.168262
      6          6           0        0.176179   -2.438542    0.450785
      7          7           0       -0.438868   -1.458339   -0.255229
      8          6           0       -2.046005    4.208505    2.700644
      9          6           0       -2.143963    4.366156    1.157935
     10          6           0       -1.138027    3.519070    0.430282
     11          6           0       -1.225856    2.252980   -0.120156
     12          7           0        0.205509    3.889318    0.270109
     13          6           0        0.888401    2.880292   -0.347641
     14          7           0        0.040756    1.853909   -0.604285
     15          6           0        5.226632    0.279555    2.435481
     16          6           0        5.703123   -0.154105    1.032533
     17          6           0        4.582043   -0.244312    0.031798
     18          6           0        3.223135   -0.006900    0.147859
     19          7           0        4.771187   -0.611601   -1.309382
     20          6           0        3.570357   -0.594231   -1.963487
     21          7           0        2.591804   -0.228353   -1.101803
     22          1           0       -4.315455   -3.024407    3.512285
     23          1           0       -3.389571   -1.554807    3.153975
     24          1           0       -2.554901   -3.032011    3.683306
     25          1           0       -4.145591   -2.739726    1.036103
     26          1           0       -3.313289   -4.201413    1.542766
     27          1           0       -2.553777   -0.913933   -0.416162
     28          1           0       -0.558168   -3.916816    1.780874
     29          1           0        1.233524   -2.647587    0.454411
     30          1           0       -2.219499    3.169327    3.003363
     31          1           0       -2.802025    4.834563    3.186258
     32          1           0       -1.063668    4.517448    3.079350
     33          1           0       -3.148682    4.083372    0.825510
     34          1           0       -2.011730    5.421712    0.884684
     35          1           0       -2.092066    1.614529   -0.182205
     36          1           0        0.606395    4.772450    0.567744
     37          1           0        1.939235    2.909221   -0.585622
     38          1           0        4.762720    1.273452    2.413312
     39          1           0        4.509571   -0.436397    2.855674
     40          1           0        6.080785    0.329955    3.117800
     41          1           0        6.206736   -1.129140    1.102440
     42          1           0        6.457953    0.557431    0.667762
     43          1           0        2.670893    0.304676    1.019649
     44          1           0        5.663878   -0.844381   -1.732030
     45          1           0        3.441049   -0.827927   -3.007940
     46          8           0       -0.206092    0.121093   -3.498293
     47          1           0       -0.318201   -0.611619   -4.136992
     48          1           0       -0.458580    0.975752   -3.895988
     49         42           0        0.519700   -0.019741   -1.452289
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553816   0.000000
     3  C    2.545621   1.502893   0.000000
     4  C    3.589987   2.634304   1.382646   0.000000
     5  N    3.284321   2.557848   1.404175   2.209958   0.000000
     6  C    4.428497   3.698054   2.262760   2.218548   1.365073
     7  N    4.602940   3.766513   2.286076   1.413963   2.220185
     8  C    6.996107   7.498166   7.039919   6.363294   7.609607
     9  C    7.376811   7.568937   6.973612   6.044624   7.626276
    10  C    7.076671   7.057292   6.205742   5.143790   6.703389
    11  C    6.236529   5.987677   5.030531   3.865696   5.557492
    12  N    7.968511   7.924539   6.897047   5.821797   7.143935
    13  C    7.780721   7.546025   6.339757   5.217876   6.415048
    14  N    6.748533   6.358454   5.145522   3.942845   5.351621
    15  C    9.117504   9.190783   7.954911   7.669283   7.001974
    16  C    9.642397   9.469035   8.113492   7.718421   7.113106
    17  C    8.860395   8.508052   7.077176   6.535889   6.173895
    18  C    7.694605   7.344371   5.911220   5.278559   5.161015
    19  N    9.480982   8.911784   7.430198   6.792710   6.559886
    20  C    8.830637   8.114609   6.612592   5.828496   5.912631
    21  N    7.682545   7.070034   5.576510   4.746290   4.978788
    22  H    1.095069   2.182404   3.480690   4.524860   4.264191
    23  H    1.096151   2.201578   2.816575   3.494380   3.656988
    24  H    1.097343   2.211228   2.845074   4.003291   3.094410
    25  H    2.179129   1.095335   2.121903   2.793220   3.415877
    26  H    2.183573   1.098470   2.141927   3.386781   2.797823
    27  H    3.986402   3.060312   2.215746   1.078451   3.266258
    28  H    3.357559   2.843505   2.153768   3.191270   1.014439
    29  H    5.309972   4.674676   3.298180   3.266819   2.167672
    30  H    5.933383   6.516680   6.139185   5.602705   6.725040
    31  H    7.506150   8.111230   7.812782   7.200896   8.469813
    32  H    7.532001   8.074723   7.502836   6.843797   7.891138
    33  H    7.101622   7.230295   6.779242   5.855570   7.610320
    34  H    8.473951   8.649007   8.024299   7.040009   8.650742
    35  H    5.518622   5.179992   4.359103   3.197276   5.113356
    36  H    8.790978   8.842207   7.840362   6.805823   8.043813
    37  H    8.522345   8.254025   6.957808   5.875077   6.843811
    38  H    9.065932   9.190992   7.963151   7.552607   7.169917
    39  H    8.200780   8.327032   7.156950   7.021151   6.150756
    40  H    9.922592  10.083824   8.901442   8.690074   7.906765
    41  H    9.909026   9.699699   8.370754   8.108681   7.244520
    42  H   10.627496  10.442102   9.061808   8.568305   8.117416
    43  H    7.043577   6.879735   5.529221   4.962628   4.855206
    44  H   10.403749   9.803695   8.327079   7.721910   7.405996
    45  H    9.322580   8.455604   6.965961   6.120098   6.352824
    46  O    7.809536   6.765555   5.501883   4.231618   5.715259
    47  H    8.097734   6.915192   5.698383   4.532449   5.889954
    48  H    8.384441   7.398595   6.202508   4.871618   6.527834
    49  Mo   6.530963   5.763201   4.336594   3.171605   4.263990
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.355558   0.000000
     8  C    7.360924   6.590386   0.000000
     9  C    7.224060   6.231302   1.553834   0.000000
    10  C    6.100877   5.072804   2.540529   1.502978   0.000000
    11  C    4.929711   3.796245   3.528971   2.634759   1.383358
    12  N    6.330507   5.411897   3.328467   2.556488   1.402792
    13  C    5.425379   4.538050   4.434741   3.697267   2.262655
    14  N    4.422290   3.364946   4.563031   3.766936   2.287492
    15  C    6.069114   6.508309   8.270321   8.523973   7.417827
    16  C    6.008676   6.409634   9.047869   9.056779   7.788211
    17  C    4.939821   5.173567   8.419106   8.231875   6.858646
    18  C    3.910062   3.959725   7.214581   6.996401   5.615332
    19  N    5.248809   5.382646   9.262172   8.870458   7.416716
    20  C    4.555287   4.442828   8.738645   8.185486   6.694643
    21  N    3.623632   3.378539   7.460133   6.974484   5.504734
    22  H    5.467247   5.628024   7.623922   8.054736   7.900119
    23  H    4.561009   4.509836   5.935187   6.371305   6.183218
    24  H    4.273195   4.739841   7.324593   7.828106   7.450258
    25  H    4.371614   4.129078   7.446937   7.383422   6.970293
    26  H    4.059128   4.361139   8.583321   8.655557   8.097854
    27  H    3.244795   2.189775   6.017614   5.524950   4.729939
    28  H    2.119834   3.194379   8.311466   8.456384   7.579757
    29  H    1.077817   2.171358   7.925078   7.816327   6.607003
    30  H    6.610834   5.933326   1.096189   2.200843   2.812943
    31  H    8.321693   7.551751   1.095142   2.183241   3.477760
    32  H    7.538725   6.871668   1.097201   2.209472   2.831934
    33  H    7.330108   6.262719   2.178918   1.095415   2.125413
    34  H    8.170607   7.149013   2.184206   1.098339   2.142402
    35  H    4.687537   3.490116   3.878356   3.061065   2.216440
    36  H    7.224761   6.371231   3.450003   2.842160   2.152409
    37  H    5.725476   4.983985   5.326332   4.672811   3.297501
    38  H    6.218262   6.452931   7.419962   7.670924   6.617705
    39  H    5.345125   5.933729   8.035840   8.379520   7.309145
    40  H    7.045703   7.555211   9.014538   9.369017   8.336933
    41  H    6.205385   6.790854   9.957532   9.996777   8.717981
    42  H    6.963017   7.244403   9.475244   9.420171   8.156384
    43  H    3.751327   3.795280   6.349390   6.300602   5.018720
    44  H    6.117260   6.308835  10.228516   9.821608   8.365477
    45  H    5.021577   4.798812   9.384100   8.690534   7.189276
    46  O    4.721555   3.614728   7.649773   6.592144   5.277163
    47  H    4.962837   3.974868   8.542375   7.493191   6.212463
    48  H    5.563701   4.379534   7.515728   6.314863   5.064260
    49  Mo   3.096820   2.102705   6.458155   5.757124   4.337662
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208781   0.000000
    13  C    2.217059   1.366049   0.000000
    14  N    1.413487   2.221396   1.355666   0.000000
    15  C    7.215281   6.552168   5.773201   6.213862   0.000000
    16  C    7.425193   6.866900   5.856107   6.226852   1.543816
    17  C    6.323864   6.024761   4.852846   5.042858   2.543152
    18  C    4.997240   4.929658   3.745982   3.762428   3.054385
    19  N    6.751637   6.602914   5.309829   5.380788   3.876286
    20  C    5.874363   6.034349   4.677195   4.505430   4.780969
    21  N    4.657807   4.952954   3.624088   3.330342   4.439895
    22  H    7.112739   8.874143   8.766105   7.727916  10.155151
    23  H    5.468166   7.133007   7.087486   6.124623   8.838556
    24  H    6.645585   8.196009   7.941044   6.999505   8.548438
    25  H    5.898211   7.966369   7.670751   6.427896   9.945495
    26  H    6.984402   8.914119   8.448572   7.247507   9.685363
    27  H    3.446785   5.581742   5.123419   3.798412   8.372040
    28  H    6.490462   7.987574   7.267999   6.272874   7.176486
    29  H    5.513096   6.619812   5.596413   4.775667   5.332703
    30  H    3.403438   3.724208   4.579499   4.455805   8.007380
    31  H    4.481211   4.294493   5.470544   5.597671   9.261268
    32  H    3.923132   3.145981   4.270260   4.677966   7.611976
    33  H    2.818135   3.405397   4.372840   4.145762   9.338465
    34  H    3.415870   2.764432   4.048234   4.377094   9.013359
    35  H    1.077863   3.264675   3.242331   2.187324   7.886557
    36  H    3.190310   1.014504   2.120783   3.195541   6.709779
    37  H    3.265748   2.167642   1.077833   2.172154   5.181620
    38  H    6.575788   5.674879   5.021468   5.633806   1.097058
    39  H    6.998817   6.627360   5.862979   6.098125   1.096962
    40  H    8.220060   7.436214   6.743468   7.256604   1.094385
    41  H    8.256930   7.867174   6.816375   7.059093   2.173022
    42  H    7.908010   7.095960   6.119366   6.669286   2.172141
    43  H    4.503298   4.414701   3.417682   3.457586   2.921817
    44  H    7.724003   7.497350   6.212480   6.338145   4.338498
    45  H    6.293750   6.592930   5.229158   4.952958   5.834866
    46  O    4.122702   5.345071   4.328707   3.382139   8.046694
    47  H    5.016446   6.321016   5.292307   4.322927   8.645043
    48  H    4.059178   5.127011   4.246457   3.443226   8.537789
    49  Mo   3.160191   4.283237   3.125121   2.111649   6.112246
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505465   0.000000
    18  C    2.637168   1.384365   0.000000
    19  N    2.561713   1.403368   2.210357   0.000000
    20  C    3.703854   2.264313   2.218852   1.367533   0.000000
    21  N    3.773752   2.290493   1.417490   2.222539   1.354228
    22  H   10.712595   9.950286   8.789485  10.565848   9.903326
    23  H    9.441375   8.660949   7.427020   9.349287   8.692050
    24  H    9.138046   8.487682   7.418650   9.190042   8.680312
    25  H   10.182465   9.132761   7.909199   9.462512   8.551991
    26  H    9.896298   8.959796   7.890788   9.294097   8.525852
    27  H    8.417389   7.181155   5.874823   7.385414   6.324669
    28  H    7.343144   6.555023   5.679122   6.991148   6.488800
    29  H    5.150630   4.143298   3.320505   4.446489   3.939961
    30  H    8.814607   8.169707   6.918424   9.042393   8.506257
    31  H   10.092713   9.501055   8.305070  10.354951   9.828475
    32  H    8.473625   7.989743   6.887674   8.922648   8.545973
    33  H    9.815983   8.895108   7.601947   9.451183   8.648929
    34  H    9.520008   8.735508   7.577371   9.339312   8.686964
    35  H    8.085086   6.931437   5.566807   7.302768   6.333611
    36  H    7.103773   6.423466   5.464963   7.060956   6.632757
    37  H    5.115588   4.160579   3.269581   4.576021   4.102834
    38  H    2.197459   2.829817   3.023558   4.172763   4.905745
    39  H    2.197293   2.831329   3.028472   4.176941   4.912367
    40  H    2.173772   3.478422   4.135237   4.711849   5.742460
    41  H    1.099640   2.137480   3.327540   2.854038   4.078790
    42  H    1.099595   2.136885   3.324577   2.849722   4.072837
    43  H    3.066767   2.220300   1.077992   3.267290   3.242864
    44  H    2.849707   2.154423   3.192583   1.014749   2.121079
    45  H    4.679363   3.298861   3.268125   2.168217   1.078062
    46  O    7.451372   5.959976   5.007036   5.486481   4.138706
    47  H    7.949191   6.444076   5.591663   5.822134   4.454808
    48  H    7.970789   6.505686   5.556378   6.046543   4.736217
    49  Mo   5.749806   4.330772   3.141529   4.294864   3.146088
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.764585   0.000000
    23  H    7.459757   1.773519   0.000000
    24  H    7.566131   1.768857   1.777356   0.000000
    25  H    7.501342   2.498274   2.541845   3.102161   0.000000
    26  H    7.592699   2.503733   3.099409   2.554322   1.756691
    27  H    5.236136   4.794821   3.722251   4.614314   2.824264
    28  H    5.642421   4.232183   3.934633   2.896389   3.848353
    29  H    3.181104   6.346948   5.463957   4.992565   5.411259
    30  H    7.179502   6.558535   4.869209   6.247512   6.518960
    31  H    8.550671   8.010005   6.416409   7.886134   7.987376
    32  H    7.305282   8.224423   6.502898   7.718994   8.144918
    33  H    7.433619   7.687694   6.104821   7.690789   6.898756
    34  H    7.553932   9.140479   7.464580   8.921477   8.437141
    35  H    5.116690   6.333438   4.781036   6.061907   4.965961
    36  H    5.633583   9.679148   7.917734   8.978314   8.901321
    37  H    3.246022   9.545780   7.893561   8.585990   8.459651
    38  H    4.395945  10.104088   8.660687   8.584723   9.867133
    39  H    4.402584   9.220088   7.983500   7.571588   9.139365
    40  H    5.503613  10.931110   9.656153   9.284271  10.878197
    41  H    4.328723  10.959739   9.822378   9.329955  10.477073
    42  H    4.323878  11.704152  10.373839  10.159189  11.110448
    43  H    2.188820   8.130504   6.688966   6.748146   7.465461
    44  H    3.195985  11.482266  10.312260  10.082654  10.367284
    45  H    2.171190  10.368279   9.227943   9.251063   8.807177
    46  O    3.700473   8.713738   7.562794   8.187450   6.653171
    47  H    4.222249   8.961641   7.967504   8.486352   6.777807
    48  H    4.308385   9.260630   8.043409   8.826235   7.191964
    49  Mo   2.111865   7.553392   6.233498   6.700841   5.946037
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.901511   0.000000
    28  H    2.779996   4.222171   0.000000
    29  H    4.926702   4.255244   2.565269   0.000000
    30  H    7.593255   5.336469   7.380238   7.228901   0.000000
    31  H    9.198441   6.788539   9.143119   8.929233   1.773639
    32  H    9.134573   6.628645   8.548589   7.969010   1.777400
    33  H    8.317404   5.183504   8.463243   8.040351   2.538090
    34  H    9.733019   6.490486   9.493371   8.708065   3.099226
    35  H    6.188060   2.580898   6.066489   5.443387   3.547038
    36  H    9.840975   6.579491   8.850493   7.447354   4.060532
    37  H    9.092863   5.901896   7.644089   5.697176   5.499412
    38  H    9.795607   8.143814   7.459941   5.627350   7.259056
    39  H    8.780445   7.798964   6.241033   4.624707   7.635669
    40  H   10.548112   9.412322   7.993631   6.281349   8.773246
    41  H   10.013172   8.893765   7.348152   5.240082   9.648407
    42  H   10.903641   9.195166   8.395466   6.132888   9.358162
    43  H    7.509256   5.553714   5.369106   3.331874   6.004772
    44  H   10.128350   8.322632   7.777802   5.259289  10.034014
    45  H    8.815351   6.531665   6.961875   4.491348   9.173637
    46  O    7.331508   4.010291   6.655695   5.036065   7.457685
    47  H    7.356414   4.351295   6.782554   5.256804   8.300310
    48  H    8.033209   4.479949   7.494925   5.909126   7.450748
    49  Mo   6.414712   3.364431   5.177097   3.324248   6.125864
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770276   0.000000
    33  H    2.501517   3.100888   0.000000
    34  H    2.503308   2.555988   1.757076   0.000000
    35  H    4.713724   4.485787   2.868294   3.954661   0.000000
    36  H    4.298581   3.026929   3.826471   2.715985   4.220969
    37  H    6.357166   5.003583   5.408958   4.907600   4.253276
    38  H    8.396685   6.701784   8.544417   8.089372   7.337652
    39  H    9.019519   7.460000   9.121333   8.984966   7.550935
    40  H    9.959944   8.281291  10.223786   9.818432   8.907057
    41  H   11.002991   9.415461  10.713115  10.512101   8.834486
    42  H   10.506372   8.835851  10.234480   9.769535   8.656947
    43  H    7.427442   5.994728   6.941447   6.937523   5.083891
    44  H   11.318634   9.856899  10.415613  10.248223   8.282685
    45  H   10.459821   9.269337   9.068669   9.162058   6.675757
    46  O    8.581310   7.957937   6.561537   7.111074   4.096791
    47  H    9.458344   8.884742   7.394660   8.030340   4.872646
    48  H    8.398831   7.846342   6.259912   6.710712   4.107128
    49  Mo   7.490944   6.605218   5.956588   6.440419   3.332458
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564827   0.000000
    38  H    5.737956   4.431864   0.000000
    39  H    6.899383   5.444475   1.784195   0.000000
    40  H    7.497165   6.125389   1.767423   1.767688   0.000000
    41  H    8.153433   6.113058   3.094514   2.536551   2.491285
    42  H    7.212289   5.246018   2.536423   3.093678   2.489314
    43  H    4.942405   3.145770   2.693801   2.702021   4.003779
    44  H    7.900372   5.410799   4.741431   4.748253   5.007368
    45  H    7.223919   4.699931   5.962599   5.973024   6.770052
    46  O    6.231205   4.567246   7.807952   7.932287   9.129137
    47  H    7.209551   5.486762   8.501514   8.499145   9.719341
    48  H    5.956005   4.521763   8.194991   8.500685   9.611118
    49  Mo   5.201264   3.368236   5.883744   5.886529   7.206503
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759709   0.000000
    43  H    3.816395   3.811762   0.000000
    44  H    2.900001   2.890438   4.224929   0.000000
    45  H    4.963364   4.952950   4.254104   2.563043   0.000000
    46  O    7.990882   7.871207   5.359342   6.205512   3.800358
    47  H    8.384168   8.388599   6.030358   6.451611   3.931095
    48  H    8.593096   8.297062   5.865785   6.743893   4.387368
    49  Mo   6.332439   6.331713   3.292925   5.217361   3.406977
                   46         47         48         49
    46  O    0.000000
    47  H    0.978454   0.000000
    48  H    0.975886   1.611688   0.000000
    49  Mo   2.175486   2.874026   2.814197   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.522644   -2.832585    2.136781
      2          6           0       -4.073816   -3.292872    0.722202
      3          6           0       -2.708214   -2.786237    0.351876
      4          6           0       -2.301119   -1.749088   -0.466845
      5          7           0       -1.521564   -3.309145    0.890518
      6          6           0       -0.452760   -2.612496    0.404964
      7          7           0       -0.892108   -1.637428   -0.427954
      8          6           0       -3.163063    4.029646    2.054026
      9          6           0       -2.902426    4.182398    0.529842
     10          6           0       -1.751940    3.338325    0.057756
     11          6           0       -1.704770    2.070242   -0.493081
     12          7           0       -0.409353    3.714890    0.211011
     13          6           0        0.402124    2.707564   -0.228181
     14          7           0       -0.358867    1.676188   -0.669753
     15          6           0        3.990526    0.136706    3.492560
     16          6           0        4.780255   -0.298546    2.239462
     17          6           0        3.921262   -0.397265    1.007061
     18          6           0        2.571334   -0.166384    0.804940
     19          7           0        4.416868   -0.767421   -0.252621
     20          6           0        3.399702   -0.757978   -1.166640
     21          7           0        2.246920   -0.394585   -0.555926
     22          1           0       -5.527904   -3.212281    2.347632
     23          1           0       -4.550526   -1.739056    2.207245
     24          1           0       -3.854551   -3.210512    2.920991
     25          1           0       -4.791460   -2.933814   -0.023334
     26          1           0       -4.092615   -4.389830    0.667749
     27          1           0       -2.914829   -1.104163   -1.075522
     28          1           0       -1.468391   -4.090655    1.535112
     29          1           0        0.575988   -2.816191    0.653714
     30          1           0       -3.397417    2.990474    2.312540
     31          1           0       -4.013515    4.653264    2.349268
     32          1           0       -2.296195    4.344622    2.648316
     33          1           0       -3.801879    3.893599   -0.024697
     34          1           0       -2.715097    5.237823    0.290396
     35          1           0       -2.530455    1.427254   -0.751150
     36          1           0       -0.091883    4.600879    0.589764
     37          1           0        1.479376    2.741116   -0.216936
     38          1           0        3.540084    1.128182    3.359842
     39          1           0        3.198804   -0.581653    3.738449
     40          1           0        4.663599    0.193363    4.353629
     41          1           0        5.258208   -1.270824    2.427727
     42          1           0        5.595930    0.415746    2.056241
     43          1           0        1.831207    0.144889    1.524238
     44          1           0        5.384062   -0.996898   -0.456563
     45          1           0        3.516325   -0.995303   -2.211768
     46          8           0        0.077314   -0.066103   -3.535593
     47          1           0        0.118998   -0.801192   -4.180014
     48          1           0       -0.080035    0.786133   -3.984245
     49         42           0        0.311087   -0.197434   -1.376694
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1881873      0.1483935      0.1184808
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.7810194654 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12986 LenP2D=   51041.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990    0.003746   -0.001693    0.001456 Ang=   0.50 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92508865     A.U. after   16 cycles
            NFock= 16  Conv=0.37D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12986 LenP2D=   51041.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000092287    0.000060989    0.000078628
      3        6          -0.000274427    0.000114814    0.000077917
      4        6          -0.000135159    0.000057506    0.000011532
      5        7           0.000256871   -0.000065236   -0.000212913
      6        6          -0.000217910   -0.000173408    0.000735111
      7        7           0.000429652   -0.000850615   -0.001355998
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000037838   -0.000051353   -0.000123589
     10        6           0.000017075    0.000111803    0.000421826
     11        6          -0.000395692    0.000234409   -0.000576075
     12        7           0.000208817   -0.000097441   -0.000066630
     13        6          -0.000092075    0.000440118    0.000245734
     14        7           0.000792253   -0.000188232   -0.000739198
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000061040   -0.000019320    0.000035050
     17        6          -0.000465050    0.000094466    0.000290143
     18        6           0.000209258    0.000149909    0.000207181
     19        7           0.000217175    0.000093921   -0.000037575
     20        6          -0.000173064    0.000148127    0.000206499
     21        7           0.000090106   -0.000000186    0.000123302
     22        1           0.000026528   -0.000004155   -0.000021520
     23        1          -0.000002636    0.000019816   -0.000018585
     24        1           0.000018167    0.000012266    0.000016848
     25        1           0.000026585    0.000088335   -0.000030616
     26        1          -0.000014257   -0.000039601   -0.000010261
     27        1           0.000089408    0.000014227    0.000107122
     28        1          -0.000022416    0.000009641   -0.000038501
     29        1           0.000015615    0.000115053   -0.000066379
     30        1          -0.000014304   -0.000034047   -0.000023908
     31        1           0.000014789    0.000005677    0.000046906
     32        1          -0.000031999    0.000005170    0.000032116
     33        1           0.000015006   -0.000094362   -0.000025238
     34        1          -0.000096962    0.000004461    0.000013039
     35        1           0.000101132   -0.000035096    0.000190370
     36        1          -0.000013044   -0.000035796    0.000019560
     37        1          -0.000005770   -0.000063376   -0.000124319
     38        1          -0.000046780   -0.000023485    0.000001970
     39        1          -0.000040633    0.000026964    0.000045110
     40        1           0.000004903   -0.000024135    0.000002287
     41        1          -0.000042417   -0.000048196    0.000021085
     42        1           0.000033737    0.000033331   -0.000099513
     43        1          -0.000055802   -0.000061515   -0.000018119
     44        1          -0.000025230   -0.000022002   -0.000004768
     45        1           0.000014044   -0.000035089   -0.000017792
     46        8          -0.001083809   -0.001284547   -0.000229534
     47        1           0.000120253   -0.000170594    0.000405086
     48        1          -0.000280155    0.001786471   -0.000848045
     49       42           0.000636647   -0.000185117    0.001549588
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001786471 RMS     0.000335997

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001982631 RMS     0.000237163
 Search for a local minimum.
 Step number  11 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
 DE= -1.13D-04 DEPred=-9.20D-05 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 1.24D-01 DXNew= 3.0514D+00 3.7282D-01
 Trust test= 1.23D+00 RLast= 1.24D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00148   0.00230   0.00230   0.00230   0.00303
     Eigenvalues ---    0.00461   0.00482   0.00518   0.00742   0.00764
     Eigenvalues ---    0.00836   0.01173   0.01364   0.01391   0.01430
     Eigenvalues ---    0.01454   0.01637   0.01827   0.01851   0.01867
     Eigenvalues ---    0.01894   0.01903   0.01954   0.02049   0.02137
     Eigenvalues ---    0.02156   0.02192   0.02246   0.02306   0.02501
     Eigenvalues ---    0.02624   0.03882   0.04006   0.04054   0.04552
     Eigenvalues ---    0.05009   0.05302   0.05306   0.05324   0.05346
     Eigenvalues ---    0.05359   0.05556   0.05559   0.05573   0.05622
     Eigenvalues ---    0.06847   0.09388   0.09445   0.09459   0.11226
     Eigenvalues ---    0.12256   0.12856   0.12919   0.12990   0.14425
     Eigenvalues ---    0.14622   0.14815   0.15838   0.15895   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16007   0.16015   0.16016   0.16060
     Eigenvalues ---    0.16080   0.16655   0.20099   0.20448   0.21388
     Eigenvalues ---    0.22128   0.22777   0.22798   0.23162   0.23304
     Eigenvalues ---    0.23592   0.23813   0.24517   0.24932   0.24957
     Eigenvalues ---    0.25751   0.27382   0.27443   0.28039   0.31820
     Eigenvalues ---    0.32089   0.32157   0.33716   0.33718   0.33762
     Eigenvalues ---    0.33784   0.33842   0.33907   0.34021   0.34024
     Eigenvalues ---    0.34086   0.34096   0.34110   0.34206   0.34239
     Eigenvalues ---    0.34263   0.34391   0.35759   0.36079   0.36196
     Eigenvalues ---    0.36319   0.36361   0.36386   0.39168   0.40022
     Eigenvalues ---    0.40267   0.42772   0.42841   0.43066   0.45191
     Eigenvalues ---    0.45395   0.45424   0.45536   0.45571   0.45585
     Eigenvalues ---    0.49453   0.49710   0.50377   0.53130   0.54256
     Eigenvalues ---    0.54383   0.54877   0.609421000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-4.45834220D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.68424   -0.48547   -0.32164   -0.08283    0.20570
 Iteration  1 RMS(Cart)=  0.06092237 RMS(Int)=  0.00095965
 Iteration  2 RMS(Cart)=  0.00160076 RMS(Int)=  0.00007828
 New curvilinear step failed, DQL= 8.50D-06 SP=-5.80D-02.
 ITry= 1 IFail=1 DXMaxC= 2.79D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05732006 RMS(Int)=  0.00084248
 Iteration  2 RMS(Cart)=  0.00140952 RMS(Int)=  0.00007126
 New curvilinear step failed, DQL= 6.08D-06 SP=-7.18D-02.
 ITry= 2 IFail=1 DXMaxC= 2.59D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05373370 RMS(Int)=  0.00073499
 Iteration  2 RMS(Cart)=  0.00123290 RMS(Int)=  0.00006489
 New curvilinear step failed, DQL= 4.32D-06 SP=-8.71D-02.
 ITry= 3 IFail=1 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05016735 RMS(Int)=  0.00063718
 Iteration  2 RMS(Cart)=  0.00107089 RMS(Int)=  0.00005916
 New curvilinear step failed, DQL= 3.08D-06 SP=-1.02D-01.
 ITry= 4 IFail=1 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04662631 RMS(Int)=  0.00054899
 Iteration  2 RMS(Cart)=  0.00092347 RMS(Int)=  0.00005406
 New curvilinear step failed, DQL= 2.23D-06 SP=-1.15D-01.
 ITry= 5 IFail=1 DXMaxC= 1.99D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04311757 RMS(Int)=  0.00047035
 Iteration  2 RMS(Cart)=  0.00079059 RMS(Int)=  0.00004959
 New curvilinear step failed, DQL= 1.65D-06 SP=-1.26D-01.
 ITry= 6 IFail=1 DXMaxC= 1.79D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03965052 RMS(Int)=  0.00040107
 Iteration  2 RMS(Cart)=  0.00067209 RMS(Int)=  0.00004573
 New curvilinear step failed, DQL= 1.24D-06 SP=-1.34D-01.
 ITry= 7 IFail=1 DXMaxC= 1.59D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03623801 RMS(Int)=  0.00034088
 Iteration  2 RMS(Cart)=  0.00056774 RMS(Int)=  0.00004244
 New curvilinear step failed, DQL= 9.39D-07 SP=-1.41D-01.
 ITry= 8 IFail=1 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03289791 RMS(Int)=  0.00028931
 Iteration  2 RMS(Cart)=  0.00047708 RMS(Int)=  0.00003970
 New curvilinear step failed, DQL= 7.21D-07 SP=-1.46D-01.
 ITry= 9 IFail=1 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02965554 RMS(Int)=  0.00024569
 Iteration  2 RMS(Cart)=  0.00039945 RMS(Int)=  0.00003746
 New curvilinear step failed, DQL= 5.55D-07 SP=-1.49D-01.
 ITry=10 IFail=1 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01223157 RMS(Int)=  0.01090783 XScale=  4.99927826
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01223041 RMS(Int)=  0.00818235 XScale=  2.49918471
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01222649 RMS(Int)=  0.00546264 XScale=  1.66582012
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01221881 RMS(Int)=  0.00275922 XScale=  1.24916840
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01220608 RMS(Int)=  0.00035299 XScale=  0.99911215
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00057917 RMS(Int)=  0.00007492 XScale=  0.99909561
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000670 RMS(Int)=  0.00007439 XScale=  0.99927559
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000997 RMS(Int)=  0.00001411 XScale=  5.06561886
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00005  -0.00006   0.00000  -0.00003  -6.39534
    Y1       -5.00429  -0.00002  -0.00007   0.00000  -0.00008  -5.00438
    Z1        5.81252  -0.00003   0.00001   0.00000   0.00001   5.81253
    X8       -3.86639   0.00006   0.00001   0.00000  -0.00002  -3.86641
    Y8        7.95292  -0.00005   0.00005   0.00000   0.00010   7.95302
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10347
   X15        9.87690  -0.00011   0.00005   0.00000   0.00005   9.87695
   Y15        0.52828   0.00008   0.00002   0.00000  -0.00001   0.52827
   Z15        4.60239   0.00024   0.00000   0.00000   0.00000   4.60239
    R1        2.93629   0.00002   0.00019  -0.00012   0.00007   2.93636
    R2        2.06938  -0.00003  -0.00011  -0.00018  -0.00029   2.06909
    R3        2.07143   0.00002   0.00001   0.00011   0.00011   2.07154
    R4        2.07368   0.00002  -0.00003   0.00004   0.00001   2.07369
    R5        2.84006  -0.00011  -0.00014  -0.00006  -0.00021   2.83984
    R6        2.06988   0.00002  -0.00001   0.00013   0.00012   2.07000
    R7        2.07581   0.00004   0.00008   0.00007   0.00015   2.07596
    R8        2.61282  -0.00013  -0.00110  -0.00014  -0.00129   2.61153
    R9        2.65351   0.00020   0.00111   0.00017   0.00131   2.65481
   R10        2.67200   0.00003  -0.00102   0.00030  -0.00076   2.67125
   R11        2.03798  -0.00010   0.00040  -0.00036   0.00005   2.03802
   R12        2.57961  -0.00011   0.00113  -0.00053   0.00063   2.58025
   R13        1.91701  -0.00004   0.00007  -0.00005   0.00001   1.91703
   R14        2.56163   0.00021   0.00009   0.00090   0.00097   2.56261
   R15        2.03678  -0.00001   0.00021  -0.00003   0.00018   2.03696
   R16        3.97354  -0.00008  -0.00709   0.00091  -0.00621   3.96732
   R17        2.93632   0.00006   0.00001   0.00033   0.00035   2.93667
   R18        2.07150   0.00003  -0.00005   0.00008   0.00002   2.07152
   R19        2.06952   0.00001   0.00014  -0.00001   0.00013   2.06964
   R20        2.07341  -0.00002  -0.00012   0.00001  -0.00012   2.07329
   R21        2.84022  -0.00001  -0.00083  -0.00005  -0.00094   2.83928
   R22        2.07003   0.00002  -0.00009   0.00005  -0.00004   2.06999
   R23        2.07556  -0.00001   0.00012  -0.00011   0.00001   2.07557
   R24        2.61417  -0.00003  -0.00164  -0.00010  -0.00181   2.61236
   R25        2.65089   0.00020   0.00127   0.00049   0.00177   2.65266
   R26        2.67110   0.00012  -0.00133   0.00060  -0.00078   2.67032
   R27        2.03687  -0.00007   0.00025  -0.00015   0.00009   2.03696
   R28        2.58146   0.00006   0.00061  -0.00030   0.00032   2.58178
   R29        1.91713  -0.00003  -0.00001  -0.00006  -0.00008   1.91706
   R30        2.56184   0.00024   0.00023   0.00070   0.00091   2.56275
   R31        2.03681   0.00002  -0.00003   0.00004   0.00001   2.03682
   R32        3.99044  -0.00017  -0.00528  -0.00053  -0.00588   3.98456
   R33        2.91739  -0.00021  -0.00040  -0.00053  -0.00093   2.91646
   R34        2.07314   0.00000  -0.00008   0.00002  -0.00006   2.07308
   R35        2.07296   0.00003  -0.00008   0.00019   0.00011   2.07306
   R36        2.06809   0.00000   0.00004  -0.00012  -0.00008   2.06801
   R37        2.84492  -0.00010  -0.00012  -0.00017  -0.00030   2.84461
   R38        2.07802   0.00002   0.00017   0.00001   0.00017   2.07819
   R39        2.07793   0.00008   0.00027   0.00018   0.00044   2.07837
   R40        2.61607  -0.00018   0.00020  -0.00029  -0.00012   2.61595
   R41        2.65198   0.00003  -0.00056  -0.00024  -0.00079   2.65119
   R42        2.67867   0.00021   0.00102   0.00036   0.00136   2.68003
   R43        2.03711   0.00000   0.00015   0.00002   0.00016   2.03727
   R44        2.58426  -0.00003   0.00041   0.00023   0.00065   2.58491
   R45        1.91760  -0.00002  -0.00004   0.00000  -0.00005   1.91755
   R46        2.55912  -0.00026  -0.00043  -0.00051  -0.00093   2.55819
   R47        2.03724   0.00002   0.00002   0.00006   0.00008   2.03733
   R48        3.99085  -0.00004   0.00275   0.00153   0.00426   3.99511
   R49        1.84901  -0.00015   0.00006   0.00036   0.00041   1.84942
   R50        1.84416   0.00198   0.00191  -0.00031   0.00156   1.84572
   R51        4.11107   0.00107  -0.00660  -0.00997  -0.01657   4.09451
    A1        1.91532  -0.00002  -0.00005  -0.00032  -0.00037   1.91495
    A2        1.94056  -0.00003  -0.00016  -0.00008  -0.00024   1.94031
    A3        1.95273   0.00003  -0.00012   0.00017   0.00004   1.95278
    A4        1.88617   0.00002   0.00010   0.00011   0.00021   1.88639
    A5        1.87746   0.00000   0.00036   0.00017   0.00054   1.87800
    A6        1.88928   0.00000  -0.00010  -0.00004  -0.00015   1.88913
    A7        1.96810   0.00001   0.00131   0.00084   0.00212   1.97022
    A8        1.91059  -0.00001  -0.00045   0.00000  -0.00045   1.91014
    A9        1.91347   0.00002   0.00046  -0.00031   0.00019   1.91366
   A10        1.89347  -0.00005  -0.00022  -0.00043  -0.00063   1.89284
   A11        1.91769   0.00001  -0.00091  -0.00021  -0.00110   1.91659
   A12        1.85709   0.00002  -0.00030   0.00005  -0.00026   1.85683
   A13        2.30005  -0.00013  -0.00090  -0.00047  -0.00147   2.29858
   A14        2.15056   0.00016   0.00084   0.00073   0.00162   2.15218
   A15        1.83140  -0.00003   0.00037  -0.00023   0.00014   1.83154
   A16        1.91384   0.00009   0.00035   0.00022   0.00055   1.91439
   A17        2.23348  -0.00003  -0.00045  -0.00050  -0.00099   2.23248
   A18        2.13574  -0.00006   0.00026   0.00034   0.00056   2.13630
   A19        1.91259   0.00001  -0.00092   0.00055  -0.00038   1.91221
   A20        2.18332  -0.00002   0.00035  -0.00005   0.00030   2.18361
   A21        2.18724   0.00001   0.00055  -0.00043   0.00012   2.18735
   A22        1.90910   0.00000  -0.00021  -0.00023  -0.00050   1.90860
   A23        2.17582   0.00013   0.00137   0.00064   0.00204   2.17786
   A24        2.19827  -0.00014  -0.00116  -0.00041  -0.00155   2.19673
   A25        1.85779  -0.00007   0.00037  -0.00017   0.00025   1.85803
   A26        2.22923  -0.00059  -0.00068   0.00011  -0.00067   2.22856
   A27        2.19492   0.00066   0.00021  -0.00041   0.00002   2.19494
   A28        1.93948  -0.00007  -0.00020  -0.00043  -0.00063   1.93884
   A29        1.91636   0.00006   0.00038   0.00034   0.00072   1.91708
   A30        1.95041   0.00005   0.00011   0.00037   0.00048   1.95089
   A31        1.88622   0.00000  -0.00022  -0.00009  -0.00030   1.88592
   A32        1.88948   0.00001  -0.00019   0.00010  -0.00009   1.88939
   A33        1.87974  -0.00005   0.00010  -0.00030  -0.00020   1.87954
   A34        1.96199   0.00013  -0.00076   0.00001  -0.00089   1.96111
   A35        1.91020  -0.00004  -0.00027  -0.00020  -0.00045   1.90976
   A36        1.91444  -0.00003   0.00083   0.00008   0.00097   1.91541
   A37        1.89807  -0.00012   0.00014  -0.00079  -0.00060   1.89747
   A38        1.91838   0.00004   0.00049   0.00100   0.00154   1.91991
   A39        1.85774   0.00002  -0.00043  -0.00013  -0.00058   1.85717
   A40        2.29960  -0.00044  -0.00121  -0.00097  -0.00225   2.29734
   A41        2.15023   0.00051   0.00143   0.00120   0.00268   2.15291
   A42        1.83065  -0.00006  -0.00003  -0.00004  -0.00005   1.83060
   A43        1.91536   0.00015   0.00089  -0.00010   0.00077   1.91613
   A44        2.23451  -0.00008   0.00052  -0.00038   0.00013   2.23464
   A45        2.13315  -0.00007  -0.00153   0.00033  -0.00122   2.13193
   A46        1.91290   0.00001  -0.00073   0.00033  -0.00042   1.91247
   A47        2.18306  -0.00001  -0.00008  -0.00006  -0.00014   2.18293
   A48        2.18723   0.00000   0.00082  -0.00027   0.00056   2.18779
   A49        1.90951   0.00003  -0.00016  -0.00027  -0.00046   1.90905
   A50        2.17414   0.00009   0.00134   0.00049   0.00185   2.17599
   A51        2.19953  -0.00013  -0.00117  -0.00023  -0.00138   2.19814
   A52        1.85636  -0.00013   0.00003   0.00004   0.00009   1.85645
   A53        2.20346  -0.00053  -0.00138  -0.00060  -0.00210   2.20136
   A54        2.22180   0.00066   0.00143   0.00080   0.00233   2.22413
   A55        1.94619   0.00000   0.00005   0.00000   0.00005   1.94624
   A56        1.94606   0.00007   0.00038   0.00029   0.00067   1.94673
   A57        1.91625  -0.00002  -0.00058   0.00005  -0.00053   1.91572
   A58        1.89929  -0.00006  -0.00052  -0.00041  -0.00093   1.89836
   A59        1.87645   0.00002   0.00031   0.00043   0.00074   1.87719
   A60        1.87698  -0.00002   0.00038  -0.00037   0.00001   1.87699
   A61        1.97259   0.00000   0.00171   0.00008   0.00175   1.97434
   A62        1.90991  -0.00002   0.00039  -0.00009   0.00032   1.91023
   A63        1.90876   0.00006  -0.00034   0.00033  -0.00001   1.90875
   A64        1.90728  -0.00001   0.00000  -0.00003  -0.00002   1.90726
   A65        1.90652  -0.00005  -0.00151  -0.00055  -0.00205   1.90447
   A66        1.85508   0.00001  -0.00038   0.00027  -0.00011   1.85497
   A67        2.29825   0.00035   0.00172   0.00083   0.00249   2.30075
   A68        2.15387  -0.00041  -0.00215  -0.00118  -0.00327   2.15060
   A69        1.83103   0.00006   0.00041   0.00033   0.00074   1.83177
   A70        1.91399  -0.00011  -0.00054  -0.00041  -0.00094   1.91305
   A71        2.23984   0.00012   0.00014   0.00007   0.00020   2.24004
   A72        2.12934   0.00000   0.00040   0.00036   0.00075   2.13009
   A73        1.91287  -0.00002  -0.00001  -0.00009  -0.00011   1.91276
   A74        2.18542   0.00003   0.00040   0.00024   0.00063   2.18605
   A75        2.18484  -0.00001  -0.00038  -0.00011  -0.00049   2.18434
   A76        1.91091   0.00000   0.00006  -0.00013  -0.00009   1.91082
   A77        2.17240  -0.00002  -0.00065   0.00002  -0.00063   2.17178
   A78        2.19981   0.00002   0.00061   0.00012   0.00074   2.20055
   A79        1.85598   0.00007   0.00009   0.00030   0.00039   1.85637
   A80        2.17472  -0.00019   0.00030   0.00071   0.00090   2.17562
   A81        2.25245   0.00011  -0.00038  -0.00094  -0.00125   2.25119
   A82        1.93924   0.00029  -0.00006  -0.00095  -0.00115   1.93809
   A83        2.21888  -0.00050   0.00135   0.00085   0.00208   2.22096
   A84        2.12502   0.00021  -0.00123  -0.00022  -0.00157   2.12344
   A85        1.84942   0.00100   0.00268   0.00437   0.00651   1.85593
   A86        1.86004  -0.00026  -0.00049  -0.00133  -0.00154   1.85850
   A87        2.01265  -0.00082  -0.01057  -0.01782  -0.02857   1.98408
   A88        1.81681  -0.00049  -0.00381  -0.00949  -0.01311   1.80370
   A89        1.81787  -0.00062  -0.00469  -0.01008  -0.01464   1.80323
   A90        2.08268   0.00125   0.01591   0.03204   0.04810   2.13077
    D1        3.12314  -0.00003  -0.00344   0.00267  -0.00078   3.12236
    D2        1.01357   0.00003  -0.00372   0.00265  -0.00107   1.01250
    D3       -1.01744   0.00000  -0.00336   0.00276  -0.00060  -1.01803
    D4        1.03738  -0.00003  -0.00343   0.00279  -0.00066   1.03672
    D5       -1.07220   0.00004  -0.00371   0.00277  -0.00094  -1.07314
    D6       -3.10320   0.00001  -0.00336   0.00289  -0.00047  -3.10367
    D7       -1.07743  -0.00003  -0.00310   0.00279  -0.00032  -1.07776
    D8        3.09618   0.00004  -0.00338   0.00276  -0.00061   3.09557
    D9        1.06517   0.00001  -0.00302   0.00288  -0.00014   1.06504
   D10       -1.78193   0.00006  -0.00436   0.00053  -0.00378  -1.78571
   D11        1.29943   0.00002   0.00271   0.00146   0.00420   1.30363
   D12        0.33738   0.00001  -0.00422   0.00079  -0.00341   0.33397
   D13       -2.86444  -0.00002   0.00284   0.00171   0.00456  -2.85988
   D14        2.36100   0.00001  -0.00521   0.00049  -0.00469   2.35631
   D15       -0.84082  -0.00002   0.00186   0.00142   0.00328  -0.83753
   D16        3.08738  -0.00012   0.00435   0.00205   0.00636   3.09374
   D17       -0.07132   0.00004   0.01246   0.00630   0.01880  -0.05252
   D18       -0.00208  -0.00009  -0.00179   0.00122  -0.00059  -0.00266
   D19        3.12241   0.00006   0.00632   0.00546   0.01185   3.13426
   D20       -3.09964   0.00017  -0.00638   0.00563  -0.00074  -3.10038
   D21        0.05098   0.00004  -0.00350  -0.00266  -0.00615   0.04484
   D22       -0.00451   0.00014  -0.00098   0.00633   0.00536   0.00084
   D23       -3.13708   0.00000   0.00190  -0.00196  -0.00005  -3.13713
   D24        0.00786   0.00002   0.00391  -0.00827  -0.00433   0.00353
   D25       -3.08208   0.00022   0.00190   0.00126   0.00339  -3.07870
   D26       -3.11776  -0.00013  -0.00364  -0.01222  -0.01594  -3.13370
   D27        0.07548   0.00007  -0.00565  -0.00270  -0.00822   0.06726
   D28        0.00971  -0.00013   0.00351  -0.01187  -0.00834   0.00136
   D29       -3.13234  -0.00013   0.00189  -0.00690  -0.00498  -3.13732
   D30       -3.14094   0.00000   0.00062  -0.00355  -0.00292   3.13933
   D31        0.00019   0.00000  -0.00100   0.00143   0.00044   0.00064
   D32       -0.01063   0.00007  -0.00448   0.01219   0.00769  -0.00295
   D33        3.08062  -0.00017  -0.00290   0.00293   0.00013   3.08075
   D34        3.13143   0.00007  -0.00283   0.00714   0.00427   3.13570
   D35       -0.06051  -0.00017  -0.00125  -0.00212  -0.00328  -0.06379
   D36        1.00889  -0.00027  -0.02191  -0.01125  -0.03314   0.97574
   D37        2.93664  -0.00051  -0.02512  -0.02061  -0.04577   2.89087
   D38       -0.99176   0.00028  -0.01230   0.00775  -0.00464  -0.99640
   D39       -2.07165  -0.00001  -0.02408   0.00000  -0.02402  -2.09567
   D40       -0.14391  -0.00024  -0.02729  -0.00936  -0.03664  -0.18055
   D41        2.21089   0.00055  -0.01447   0.01900   0.00448   2.21537
   D42       -1.04598   0.00007   0.00090   0.00035   0.00125  -1.04472
   D43        1.06512  -0.00003   0.00039  -0.00078  -0.00040   1.06472
   D44        3.09724  -0.00005   0.00019  -0.00100  -0.00080   3.09644
   D45       -3.13179   0.00007   0.00104   0.00051   0.00156  -3.13023
   D46       -1.02069  -0.00002   0.00054  -0.00061  -0.00009  -1.02079
   D47        1.01142  -0.00004   0.00034  -0.00084  -0.00049   1.01093
   D48        1.06672   0.00007   0.00059   0.00043   0.00103   1.06775
   D49       -3.10536  -0.00003   0.00009  -0.00070  -0.00063  -3.10599
   D50       -1.07325  -0.00005  -0.00011  -0.00092  -0.00102  -1.07427
   D51        1.64665  -0.00002   0.00723   0.00485   0.01204   1.65870
   D52       -1.40323  -0.00007   0.00384   0.00157   0.00540  -1.39783
   D53       -0.47140   0.00003   0.00796   0.00564   0.01360  -0.45780
   D54        2.76190  -0.00002   0.00457   0.00235   0.00695   2.76886
   D55       -2.49878   0.00006   0.00812   0.00569   0.01378  -2.48500
   D56        0.73452   0.00001   0.00473   0.00240   0.00713   0.74165
   D57       -3.05903   0.00003  -0.00192   0.00414   0.00231  -3.05671
   D58        0.06342  -0.00015  -0.00740  -0.00436  -0.01179   0.05163
   D59        0.00319   0.00010   0.00109   0.00704   0.00819   0.01138
   D60        3.12563  -0.00008  -0.00440  -0.00146  -0.00591   3.11973
   D61        3.06780  -0.00002   0.00151   0.00020   0.00165   3.06945
   D62       -0.07455  -0.00001   0.00110   0.00055   0.00162  -0.07293
   D63       -0.00304  -0.00003  -0.00103  -0.00227  -0.00334  -0.00638
   D64        3.13779  -0.00002  -0.00145  -0.00192  -0.00337   3.13442
   D65       -0.00221  -0.00013  -0.00075  -0.00928  -0.01010  -0.01232
   D66        3.08263  -0.00010   0.00095  -0.00471  -0.00390   3.07872
   D67       -3.12598   0.00004   0.00434  -0.00136   0.00300  -3.12298
   D68       -0.04114   0.00006   0.00604   0.00321   0.00920  -0.03194
   D69        0.00177  -0.00005   0.00061  -0.00352  -0.00292  -0.00116
   D70       -3.13751   0.00000  -0.00279  -0.00033  -0.00309  -3.14060
   D71       -3.13906  -0.00006   0.00102  -0.00388  -0.00289   3.14124
   D72        0.00485  -0.00001  -0.00238  -0.00068  -0.00306   0.00179
   D73        0.00025   0.00011   0.00008   0.00771   0.00783   0.00808
   D74       -3.08380   0.00013  -0.00149   0.00314   0.00171  -3.08209
   D75        3.13949   0.00006   0.00354   0.00446   0.00801  -3.13569
   D76        0.05543   0.00008   0.00198  -0.00011   0.00189   0.05732
   D77       -0.73926   0.00018  -0.01114  -0.03903  -0.05007  -0.78933
   D78       -2.69738   0.00028  -0.01017  -0.03534  -0.04545  -2.74283
   D79        1.39114  -0.00060  -0.02425  -0.06233  -0.08669   1.30445
   D80        2.33386   0.00017  -0.00919  -0.03355  -0.04270   2.29116
   D81        0.37574   0.00028  -0.00822  -0.02987  -0.03807   0.33767
   D82       -1.81892  -0.00060  -0.02229  -0.05685  -0.07931  -1.89824
   D83       -1.06158   0.00001   0.00022   0.00200   0.00222  -1.05935
   D84        3.09187   0.00003  -0.00122   0.00205   0.00082   3.09269
   D85        1.06635  -0.00001  -0.00080   0.00158   0.00078   1.06713
   D86        1.06539  -0.00001  -0.00016   0.00169   0.00153   1.06693
   D87       -1.06435   0.00001  -0.00160   0.00173   0.00013  -1.06422
   D88       -3.08986  -0.00003  -0.00117   0.00127   0.00009  -3.08977
   D89       -3.13940   0.00000   0.00017   0.00144   0.00161  -3.13778
   D90        1.01405   0.00002  -0.00127   0.00148   0.00021   1.01426
   D91       -1.01147  -0.00002  -0.00084   0.00102   0.00017  -1.01129
   D92        0.00336   0.00000  -0.00454  -0.00982  -0.01437  -0.01101
   D93        3.13560   0.00001  -0.00768  -0.01250  -0.02019   3.11541
   D94        2.13458  -0.00003  -0.00288  -0.00990  -0.01279   2.12179
   D95       -1.01637  -0.00002  -0.00602  -0.01257  -0.01861  -1.03498
   D96       -2.12583  -0.00004  -0.00418  -0.00989  -0.01407  -2.13990
   D97        1.00641  -0.00003  -0.00732  -0.01257  -0.01989   0.98652
   D98        3.13561   0.00007  -0.00363   0.00141  -0.00226   3.13335
   D99       -0.00005  -0.00002  -0.00285  -0.00290  -0.00576  -0.00581
   D100       0.00209   0.00006  -0.00091   0.00373   0.00280   0.00489
   D101      -3.13356  -0.00002  -0.00013  -0.00058  -0.00070  -3.13426
   D102      -3.13552  -0.00006   0.00304  -0.00120   0.00185  -3.13367
   D103      -0.00499  -0.00001   0.00340   0.00168   0.00508   0.00009
   D104      -0.00115  -0.00005   0.00061  -0.00326  -0.00263  -0.00378
   D105       3.12937   0.00000   0.00098  -0.00038   0.00061   3.12998
   D106      -0.00229  -0.00005   0.00088  -0.00288  -0.00199  -0.00428
   D107       3.13102  -0.00005   0.00348   0.00516   0.00865   3.13967
   D108       3.13381   0.00003   0.00016   0.00110   0.00125   3.13506
   D109      -0.01606   0.00003   0.00276   0.00914   0.01189  -0.00418
   D110      -0.00025   0.00002  -0.00008   0.00157   0.00148   0.00122
   D111       3.13048   0.00005   0.00117   0.00253   0.00368   3.13416
   D112      -3.13078  -0.00003  -0.00046  -0.00131  -0.00176  -3.13255
   D113      -0.00005  -0.00001   0.00080  -0.00035   0.00044   0.00039
   D114       0.00153   0.00002  -0.00048   0.00077   0.00030   0.00182
   D115      -3.13129   0.00002  -0.00316  -0.00776  -0.01097   3.14092
   D116      -3.12899  -0.00001  -0.00175  -0.00021  -0.00194  -3.13093
   D117       0.02138   0.00000  -0.00443  -0.00874  -0.01321   0.00817
   D118      -1.10555  -0.00033  -0.01032  -0.01247  -0.02251  -1.12806
   D119       0.84489   0.00047  -0.00910  -0.01211  -0.02133   0.82356
   D120       2.86053   0.00000  -0.00901  -0.01447  -0.02375   2.83677
   D121       2.02581  -0.00033  -0.00715  -0.00252  -0.00937   2.01644
   D122      -2.30694   0.00047  -0.00593  -0.00217  -0.00819  -2.31513
   D123      -0.29130   0.00000  -0.00584  -0.00452  -0.01061  -0.30191
   D124      -0.89449   0.00015  -0.00685   0.02572   0.01913  -0.87535
   D125      -2.91322  -0.00025  -0.00154   0.03596   0.03423  -2.87899
   D126       1.35489   0.00016  -0.00214   0.03798   0.03585   1.39075
   D127       2.25896   0.00025  -0.01161   0.06233   0.05104   2.31000
   D128       0.24023  -0.00014  -0.00631   0.07257   0.06613   0.30636
   D129      -1.77484   0.00026  -0.00691   0.07459   0.06776  -1.70709
         Item               Value     Threshold  Converged?
 Maximum Force            0.001983     0.000450     NO 
 RMS     Force            0.000240     0.000300     YES
 Maximum Displacement     0.279282     0.001800     NO 
 RMS     Displacement     0.061049     0.001200     NO 
 Predicted change in Energy=-1.200677D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384266   -2.648203    3.075856
      2          6           0       -3.319606   -3.057764    1.578344
      3          6           0       -2.070922   -2.576855    0.894337
      4          6           0       -1.843044   -1.519822    0.033767
      5          7           0       -0.808592   -3.160415    1.093413
      6          6           0        0.130389   -2.473741    0.378479
      7          7           0       -0.467679   -1.454029   -0.285926
      8          6           0       -2.046014    4.208556    2.700642
      9          6           0       -2.085464    4.402110    1.159228
     10          6           0       -1.081442    3.539130    0.448837
     11          6           0       -1.194861    2.294230   -0.141409
     12          7           0        0.280402    3.863837    0.346866
     13          6           0        0.948585    2.845870   -0.272668
     14          7           0        0.074152    1.856858   -0.583098
     15          6           0        5.226657    0.279549    2.435480
     16          6           0        5.691214   -0.186402    1.039438
     17          6           0        4.567775   -0.274002    0.041364
     18          6           0        3.210696   -0.025521    0.154870
     19          7           0        4.756957   -0.645513   -1.298209
     20          6           0        3.556866   -0.623359   -1.954241
     21          7           0        2.579776   -0.248468   -1.095552
     22          1           0       -4.320192   -3.006622    3.516790
     23          1           0       -3.349691   -1.558512    3.190134
     24          1           0       -2.558001   -3.080581    3.654224
     25          1           0       -4.185525   -2.644761    1.049657
     26          1           0       -3.395015   -4.150210    1.490653
     27          1           0       -2.563443   -0.824574   -0.367185
     28          1           0       -0.625456   -3.969978    1.676655
     29          1           0        1.180549   -2.715255    0.351408
     30          1           0       -2.260736    3.168718    2.973197
     31          1           0       -2.799652    4.846296    3.174771
     32          1           0       -1.068900    4.478981    3.119963
     33          1           0       -3.085937    4.156669    0.786809
     34          1           0       -1.913477    5.458685    0.913406
     35          1           0       -2.079751    1.688086   -0.248433
     36          1           0        0.701299    4.723845    0.682083
     37          1           0        2.007181    2.841089   -0.475356
     38          1           0        4.778786    1.280251    2.397146
     39          1           0        4.498941   -0.416391    2.870849
     40          1           0        6.084023    0.327402    3.113875
     41          1           0        6.178599   -1.168545    1.124639
     42          1           0        6.456942    0.505940    0.660038
     43          1           0        2.659328    0.291679    1.025291
     44          1           0        5.648352   -0.886736   -1.718794
     45          1           0        3.427978   -0.862211   -2.997625
     46          8           0       -0.294363    0.173952   -3.460148
     47          1           0       -0.465990   -0.547401   -4.098888
     48          1           0       -0.502635    1.044805   -3.850287
     49         42           0        0.510259   -0.011859   -1.456966
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553855   0.000000
     3  C    2.547350   1.502781   0.000000
     4  C    3.592063   2.632720   1.381965   0.000000
     5  N    3.290371   2.559470   1.404866   2.210086   0.000000
     6  C    4.433857   3.699084   2.263297   2.218834   1.365408
     7  N    4.608049   3.765761   2.285639   1.413563   2.220485
     8  C    6.996203   7.461970   7.021764   6.322005   7.643045
     9  C    7.420732   7.572878   6.984005   6.032803   7.669844
    10  C    7.105443   7.057207   6.211506   5.132769   6.736009
    11  C    6.290623   6.009653   5.056453   3.872702   5.605991
    12  N    7.955115   7.898427   6.878297   5.795761   7.147262
    13  C    7.757000   7.516421   6.315478   5.190988   6.405412
    14  N    6.756048   6.351609   5.142175   3.931683   5.363110
    15  C    9.117555   9.214714   7.986791   7.680276   7.075219
    16  C    9.621424   9.472593   8.123181   7.717151   7.148087
    17  C    8.836285   8.504258   7.078346   6.530752   6.192213
    18  C    7.674904   7.339320   5.911988   5.271422   5.182962
    19  N    9.456359   8.906423   7.426794   6.789594   6.558958
    20  C    8.808019   8.105020   6.603222   5.823646   5.897633
    21  N    7.663496   7.060068   5.568665   4.738464   4.975142
    22  H    1.094917   2.182055   3.481548   4.525294   4.269396
    23  H    1.096212   2.201483   2.818325   3.497733   3.663265
    24  H    1.097348   2.211299   2.847448   4.006849   3.102347
    25  H    2.178878   1.095398   2.121387   2.790115   3.416356
    26  H    2.183807   1.098552   2.141089   3.383795   2.797692
    27  H    3.981696   3.056795   2.214611   1.078475   3.266343
    28  H    3.363910   2.846093   2.154573   3.191373   1.014447
    29  H    5.316451   4.676973   3.299392   3.266813   2.169198
    30  H    5.925321   6.468068   6.113044   5.549516   6.760195
    31  H    7.517917   8.080414   7.799654   7.162993   8.509041
    32  H    7.493972   8.015284   7.466075   6.790401   7.907909
    33  H    7.185751   7.261485   6.810445   5.859557   7.669421
    34  H    8.518277   8.657323   8.037105   7.034081   8.691493
    35  H    5.617478   5.234256   4.415396   3.228985   5.188868
    36  H    8.761797   8.804794   7.812201   6.773284   8.038066
    37  H    8.474145   8.209068   6.918171   5.839604   6.812316
    38  H    9.084537   9.223489   8.003386   7.567998   7.255206
    39  H    8.195607   8.353269   7.192865   7.034726   6.233687
    40  H    9.924927  10.111649   8.936677   8.702741   7.984690
    41  H    9.871425   9.694890   8.372035   8.103095   7.265629
    42  H   10.612925  10.446251   9.070997   8.566545   8.149721
    43  H    7.026575   6.875484   5.533615   4.953383   4.893675
    44  H   10.376880   9.798405   8.322989   7.719668   7.400693
    45  H    9.299657   8.443331   6.951638   6.116001   6.321935
    46  O    7.760890   6.706898   5.448361   4.180278   5.667217
    47  H    8.025376   6.831984   5.623769   4.463263   5.822818
    48  H    8.361433   7.364538   6.171499   4.843540   6.497511
    49  Mo   6.531778   5.758342   4.332473   3.167692   4.261127
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.356073   0.000000
     8  C    7.401505   6.593603   0.000000
     9  C    7.266147   6.245002   1.554020   0.000000
    10  C    6.134175   5.084114   2.539519   1.502481   0.000000
    11  C    4.975954   3.820879   3.530773   2.632107   1.382400
    12  N    6.339432   5.407379   3.327357   2.558709   1.403728
    13  C    5.421411   4.527152   4.434536   3.698332   2.263225
    14  N    4.436427   3.368065   4.561638   3.765361   2.286991
    15  C    6.146853   6.544983   8.270378   8.490668   7.373177
    16  C    6.049096   6.426152   9.052069   9.030255   7.752243
    17  C    4.964161   5.182218   8.420647   8.208607   6.827859
    18  C    3.941075   3.970564   7.213970   6.975812   5.587092
    19  N    5.249650   5.382866   9.264622   8.850775   7.392585
    20  C    4.539410   4.435116   8.741144   8.172203   6.679446
    21  N    3.622720   3.375775   7.461506   6.962497   5.489585
    22  H    5.471804   5.631434   7.608993   8.089587   7.921408
    23  H    4.566619   4.516625   5.932812   6.422762   6.216560
    24  H    4.280912   4.747620   7.369055   7.901832   7.501686
    25  H    4.371138   4.126016   7.366900   7.353955   6.945274
    26  H    4.059058   4.358317   8.552944   8.658346   8.097157
    27  H    3.245381   2.189759   5.917068   5.465952   4.680185
    28  H    2.120210   3.194780   8.363908   8.514177   7.622477
    29  H    1.077914   2.171070   7.991794   7.872502   6.651573
    30  H    6.654877   5.933525   1.096200   2.200559   2.810753
    31  H    8.365843   7.557024   1.095208   2.183983   3.477304
    32  H    7.569304   6.867470   1.097138   2.209931   2.831677
    33  H    7.380638   6.283785   2.178735   1.095392   2.124518
    34  H    8.208954   7.163403   2.185086   1.098344   2.143081
    35  H    4.753792   3.531722   3.879556   3.057363   2.215665
    36  H    7.226573   6.361578   3.447874   2.845563   2.153165
    37  H    5.700771   4.960731   5.327787   4.675295   3.298634
    38  H    6.306747   6.496195   7.432696   7.641751   6.575767
    39  H    5.434045   5.975721   8.015956   8.336785   7.256236
    40  H    7.125627   7.593217   9.018405   9.336188   8.292257
    41  H    6.232266   6.800310   9.951948   9.966350   8.679119
    42  H    6.998789   7.258561   9.495983   9.402235   8.128473
    43  H    3.802820   3.813785   6.347359   6.279063   4.987143
    44  H    6.112696   6.307200  10.232140   9.801367   8.341285
    45  H    4.986903   4.783274   9.388691   8.682773   7.182254
    46  O    4.682494   3.571560   7.569785   6.513370   5.217669
    47  H    4.910526   3.919267   8.446846   7.400549   6.144943
    48  H    5.537449   4.353166   7.436801   6.234748   5.003913
    49  Mo   3.094191   2.099417   6.452298   5.750250   4.333027
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208728   0.000000
    13  C    2.217181   1.366217   0.000000
    14  N    1.413074   2.221562   1.356150   0.000000
    15  C    7.206607   6.455608   5.676440   6.176409   0.000000
    16  C    7.413903   6.794187   5.780037   6.193458   1.543326
    17  C    6.311671   5.966289   4.788607   5.012301   2.544079
    18  C    4.987780   4.873458   3.680329   3.731736   3.059142
    19  N    6.738280   6.563540   5.267370   5.357417   3.875150
    20  C    5.863241   6.013754   4.654714   4.490079   4.782583
    21  N    4.650116   4.927346   3.593445   3.312575   4.444431
    22  H    7.158851   8.855343   8.739088   7.731286  10.154333
    23  H    5.530470   7.117839   7.061498   6.133901   8.803506
    24  H    6.719641   8.198786   7.927133   7.018649   8.566021
    25  H    5.895451   7.924663   7.632474   6.409003   9.952953
    26  H    7.002508   8.890551   8.421478   7.240196   9.739030
    27  H    3.413346   5.529786   5.080889   3.767441   8.352226
    28  H    6.547510   7.997348   7.261766   6.288717   7.271968
    29  H    5.566002   6.640387   5.600838   4.796002   5.448228
    30  H    3.406111   3.719971   4.575982   4.451956   8.043475
    31  H    4.481679   4.295230   5.471364   5.596166   9.264090
    32  H    3.927537   3.144692   4.271679   4.679183   7.598538
    33  H    2.811838   3.407571   4.372419   4.141490   9.319302
    34  H    3.412158   2.770850   4.052773   4.377596   8.951071
    35  H    1.077913   3.264751   3.242201   2.186272   7.910181
    36  H    3.190077   1.014464   2.121200   3.195874   6.580656
    37  H    3.265524   2.168831   1.077836   2.171847   5.039790
    38  H    6.569389   5.577994   4.924379   5.598920   1.097024
    39  H    6.988601   6.518199   5.755786   6.056086   1.097018
    40  H    8.212639   7.337897   6.647111   7.219792   1.094343
    41  H    8.243883   7.792210   6.739514   7.023796   2.172896
    42  H    7.898758   7.037272   6.056997   6.641564   2.171877
    43  H    4.497351   4.345097   3.336949   3.423425   2.929157
    44  H    7.709491   7.459878   6.173446   6.315759   4.335440
    45  H    6.284245   6.590022   5.227107   4.946860   5.835880
    46  O    4.039864   5.332819   4.340977   3.353414   8.077824
    47  H    4.926232   6.307207   5.306154   4.293366   8.705633
    48  H    3.974420   5.116267   4.260191   3.415646   8.539396
    49  Mo   3.155340   4.281083   3.124309   2.108540   6.122129
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505305   0.000000
    18  C    2.638430   1.384301   0.000000
    19  N    2.558947   1.402949   2.210600   0.000000
    20  C    3.702498   2.264161   2.219368   1.367878   0.000000
    21  N    3.774001   2.290277   1.418210   2.222349   1.353734
    22  H   10.692014   9.926820   8.769478  10.542945   9.882316
    23  H    9.393942   8.616901   7.389287   9.311097   8.662542
    24  H    9.124852   8.467959   7.406533   9.163229   8.653579
    25  H   10.178095   9.124550   7.897161   9.459253   8.547169
    26  H    9.923453   8.973932   7.901443   9.301360   8.522595
    27  H    8.397930   7.164099   5.852496   7.381540   6.325933
    28  H    7.390657   6.580582   5.708821   6.990869   6.471096
    29  H    5.216759   4.186782   3.375617   4.449243   3.916494
    30  H    8.844759   8.190026   6.934168   9.057664   8.514927
    31  H   10.098638   9.503403   8.305340  10.357116   9.830016
    32  H    8.473106   7.990039   6.884566   8.928678   8.554480
    33  H    9.796145   8.875012   7.585357   9.429700   8.630692
    34  H    9.471759   8.696596   7.543808   9.308446   8.668293
    35  H    8.096926   6.937101   5.575655   7.299884   6.326454
    36  H    7.009813   6.351269   5.397360   7.014265   6.610375
    37  H    5.003239   4.065395   3.172236   4.516055   4.073208
    38  H    2.197036   2.830183   3.031789   4.167096   4.904221
    39  H    2.197379   2.833902   3.031319   4.183313   4.920553
    40  H    2.172920   3.478652   4.139598   4.708944   5.742497
    41  H    1.099731   2.137392   3.324967   2.857414   4.080467
    42  H    1.099828   2.135420   3.328026   2.837344   4.064506
    43  H    3.069380   2.220423   1.078079   3.267573   3.243530
    44  H    2.846076   2.154355   3.192879   1.014724   2.121112
    45  H    4.677268   3.298573   3.268867   2.168216   1.078106
    46  O    7.496883   6.008463   5.039204   5.555298   4.211345
    47  H    8.027694   6.523436   5.646666   5.927277   4.559457
    48  H    7.986805   6.526351   5.565583   6.085523   4.780932
    49  Mo   5.753677   4.333260   3.144927   4.296646   3.146908
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.745894   0.000000
    23  H    7.432489   1.773583   0.000000
    24  H    7.548376   1.769089   1.777314   0.000000
    25  H    7.490891   2.497162   2.541691   3.102022   0.000000
    26  H    7.590137   2.503793   3.099546   2.554553   1.756633
    27  H    5.226387   4.788816   3.716365   4.611000   2.819871
    28  H    5.639883   4.238541   3.940462   2.904572   3.850119
    29  H    3.183798   6.353164   5.469871   5.001881   5.411772
    30  H    7.187658   6.532356   4.855882   6.293322   6.418829
    31  H    8.551638   8.006081   6.428402   7.945039   7.909026
    32  H    7.309731   8.170839   6.454321   7.723330   8.046565
    33  H    7.419488   7.764593   6.205548   7.802472   6.894754
    34  H    7.536367   9.177762   7.515801   8.991471   8.417043
    35  H    5.116546   6.421585   4.896620   6.180585   4.989277
    36  H    5.604690   9.644224   7.884723   8.964693   8.849436
    37  H    3.202790   9.495715   7.841453   8.541691   8.412480
    38  H    4.401313  10.120389   8.646360   8.627024   9.878275
    39  H    4.409504   9.214318   7.937721   7.583668   9.148898
    40  H    5.507327  10.932784   9.620679   9.305424  10.888452
    41  H    4.327507  10.923623   9.757390   9.294238  10.468997
    42  H    4.322458  11.689557  10.336025  10.153693  11.105892
    43  H    2.189991   8.111723   6.649666   6.745661   7.448173
    44  H    3.195618  11.457623  10.271983  10.051195  10.366297
    45  H    2.171178  10.347475   9.203804   9.219556   8.804738
    46  O    3.745721   8.660312   7.520818   8.144343   6.589737
    47  H    4.287899   8.882634   7.903665   8.420466   6.688900
    48  H    4.331556   9.233722   8.028108   8.806873   7.154441
    49  Mo   2.114120   7.552490   6.235935   6.704889   5.938495
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.899093   0.000000
    28  H    2.781643   4.222161   0.000000
    29  H    4.928769   4.255412   2.567540   0.000000
    30  H    7.553227   5.214995   7.437483   7.303243   0.000000
    31  H    9.172123   6.690293   9.203161   8.999468   1.773508
    32  H    9.084514   6.520855   8.582814   8.030065   1.777301
    33  H    8.342372   5.139794   8.537458   8.100358   2.537183
    34  H    9.739561   6.445286   9.546792   8.757975   3.099561
    35  H    6.232177   2.561546   6.150985   5.511694   3.550201
    36  H    9.807264   6.522612   8.850537   7.461851   4.054784
    37  H    9.051363   5.859982   7.612658   5.678011   5.496815
    38  H    9.855083   8.122816   7.569005   5.752948   7.311156
    39  H    8.840865   7.780023   6.349294   4.758580   7.652236
    40  H   10.608300   9.392737   8.096307   6.397894   8.816341
    41  H   10.033862   8.875087   7.378883   5.288733   9.667026
    42  H   10.928436   9.175664   8.439651   6.189642   9.404201
    43  H    7.523431   5.519271   5.419944   3.417975   6.023182
    44  H   10.135744   8.322517   7.771494   5.252664  10.050630
    45  H    8.803909   6.543529   6.923687   4.438551   9.179356
    46  O    7.267933   3.963862   6.608216   5.005081   7.363639
    47  H    7.266525   4.289725   6.715382   5.216878   8.188104
    48  H    7.992476   4.457971   7.463928   5.884335   7.359474
    49  Mo   6.408243   3.360919   5.174566   3.320821   6.117257
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770149   0.000000
    33  H    2.501981   3.100956   0.000000
    34  H    2.504815   2.557738   1.756683   0.000000
    35  H    4.712841   4.489655   2.859727   3.949042   0.000000
    36  H    4.299436   3.022718   3.830902   2.725905   4.220893
    37  H    6.360025   5.007123   5.409589   4.914471   4.252520
    38  H    8.411545   6.704459   8.527651   8.027900   7.362401
    39  H    9.003205   7.418058   9.098707   8.914438   7.578782
    40  H    9.967136   8.270426  10.206208   9.753571   8.933297
    41  H   10.999561   9.402240  10.691289  10.461668   8.845678
    42  H   10.528395   8.858588  10.218142   9.729223   8.665906
    43  H    7.427332   5.985050   6.928426   6.900798   5.102078
    44  H   11.321811   9.865392  10.392390  10.216364   8.277394
    45  H   10.462739   9.283056   9.052192   9.153198   6.663119
    46  O    8.492904   7.901331   6.456900   7.048255   3.974333
    47  H    9.351153   8.817019   7.270656   7.955588   4.735782
    48  H    8.311382   7.790931   6.153032   6.645719   3.984277
    49  Mo   7.483995   6.603762   5.945064   6.435838   3.325435
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.567053   0.000000
    38  H    5.605861   4.285940   0.000000
    39  H    6.755354   5.293121   1.783620   0.000000
    40  H    7.363154   5.985136   1.767842   1.767703   0.000000
    41  H    8.057104   6.003156   3.094407   2.536974   2.490756
    42  H    7.135729   5.151933   2.536397   3.093889   2.488426
    43  H    4.857547   3.029312   2.711339   2.700301   4.011483
    44  H    7.855963   5.357326   4.732118   4.754702   5.001863
    45  H    7.223506   4.700525   5.959730   5.982032   6.769061
    46  O    6.233052   4.617326   7.827427   7.962775   9.161066
    47  H    7.211538   5.543322   8.546721   8.558326   9.782224
    48  H    5.960467   4.573398   8.184086   8.504383   9.612403
    49  Mo   5.199896   3.368033   5.894408   5.899425   7.216269
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759895   0.000000
    43  H    3.811482   3.821151   0.000000
    44  H    2.906147   2.872665   4.225273   0.000000
    45  H    4.965160   4.942161   4.255131   2.562434   0.000000
    46  O    8.044986   7.916202   5.371900   6.282772   3.891450
    47  H    8.474763   8.466634   6.060436   6.570021   4.058925
    48  H    8.619031   8.310783   5.859733   6.790343   4.451232
    49  Mo   6.335036   6.333471   3.297307   5.218617   3.407317
                   46         47         48         49
    46  O    0.000000
    47  H    0.978671   0.000000
    48  H    0.976714   1.611913   0.000000
    49  Mo   2.166721   2.866987   2.805437   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.511050   -2.779025    2.219594
      2          6           0       -4.112800   -3.218871    0.783489
      3          6           0       -2.742921   -2.745706    0.386127
      4          6           0       -2.328691   -1.705390   -0.423801
      5          7           0       -1.556905   -3.318594    0.874815
      6          6           0       -0.482039   -2.641929    0.373691
      7          7           0       -0.916692   -1.639129   -0.429055
      8          6           0       -3.125511    4.075357    2.008438
      9          6           0       -2.819150    4.237057    0.493522
     10          6           0       -1.681290    3.364841    0.044119
     11          6           0       -1.659270    2.107535   -0.530099
     12          7           0       -0.331287    3.694353    0.242525
     13          6           0        0.458981    2.667328   -0.190192
     14          7           0       -0.323429    1.667697   -0.667388
     15          6           0        4.023674    0.179004    3.459902
     16          6           0        4.789000   -0.313092    2.213318
     17          6           0        3.917396   -0.426887    0.991312
     18          6           0        2.569227   -0.183078    0.793101
     19          7           0        4.401657   -0.824816   -0.263841
     20          6           0        3.378769   -0.822260   -1.172016
     21          7           0        2.234171   -0.434845   -0.561769
     22          1           0       -5.521762   -3.133112    2.447470
     23          1           0       -4.503356   -1.687058    2.315658
     24          1           0       -3.834969   -3.195219    2.977137
     25          1           0       -4.838638   -2.821233    0.065896
     26          1           0       -4.166240   -4.313258    0.704256
     27          1           0       -2.941392   -1.022206   -0.990338
     28          1           0       -1.508587   -4.115080    1.501216
     29          1           0        0.547650   -2.878570    0.587326
     30          1           0       -3.395358    3.040241    2.247966
     31          1           0       -3.966383    4.718820    2.288388
     32          1           0       -2.267101    4.359319    2.629894
     33          1           0       -3.710832    3.978915   -0.087984
     34          1           0       -2.596943    5.289236    0.270131
     35          1           0       -2.497537    1.494803   -0.819519
     36          1           0        0.003592    4.563196    0.645149
     37          1           0        1.536092    2.663809   -0.150799
     38          1           0        3.595335    1.176405    3.301218
     39          1           0        3.217273   -0.511576    3.736062
     40          1           0        4.707494    0.245145    4.311724
     41          1           0        5.245358   -1.290775    2.426116
     42          1           0        5.619928    0.375234    2.000274
     43          1           0        1.836956    0.149077    1.511228
     44          1           0        5.364654   -1.070048   -0.469180
     45          1           0        3.486699   -1.083114   -2.212506
     46          8           0       -0.038194   -0.075714   -3.517747
     47          1           0       -0.062265   -0.810883   -4.163304
     48          1           0       -0.154241    0.785878   -3.962901
     49         42           0        0.297894   -0.216290   -1.381872
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1882607      0.1488573      0.1186062
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2054.2295282295 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12995 LenP2D=   51102.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999968    0.003568   -0.003739    0.006073 Ang=   0.91 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92521435     A.U. after   17 cycles
            NFock= 17  Conv=0.60D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12995 LenP2D=   51102.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000107648   -0.000092544    0.000159646
      3        6          -0.000101188   -0.000753808   -0.000084073
      4        6          -0.000272013    0.000530094   -0.000049143
      5        7           0.000274758    0.000699846    0.000064812
      6        6          -0.000815005   -0.000667383   -0.000086446
      7        7           0.000632812   -0.000798900   -0.000069115
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000064548    0.000161084    0.000150297
     10        6           0.000371022    0.000963991   -0.000267502
     11        6          -0.000184249   -0.000905139    0.000568082
     12        7          -0.000374184   -0.000116947    0.000124623
     13        6          -0.000361975   -0.000174228    0.000425782
     14        7           0.000763479    0.000715344   -0.001614752
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000182051    0.000061849   -0.000041233
     17        6          -0.000056401    0.000456018    0.000238775
     18        6           0.000023466   -0.000218461   -0.000004902
     19        7          -0.000319317   -0.000281019   -0.000350767
     20        6           0.000367701   -0.000081241    0.000291184
     21        7          -0.000166829    0.000360038    0.000121470
     22        1          -0.000030071   -0.000036783    0.000052786
     23        1          -0.000027606   -0.000017548   -0.000000530
     24        1          -0.000012922    0.000004743    0.000021063
     25        1           0.000049025    0.000075120   -0.000020896
     26        1          -0.000075180   -0.000012417    0.000054915
     27        1           0.000198836   -0.000246167   -0.000162976
     28        1          -0.000007395    0.000051629    0.000029400
     29        1          -0.000094948   -0.000026794    0.000030378
     30        1          -0.000016790   -0.000040642   -0.000005923
     31        1           0.000043968    0.000007395   -0.000026781
     32        1           0.000007576    0.000022379    0.000027133
     33        1          -0.000007672   -0.000118887   -0.000054141
     34        1           0.000006589   -0.000007716    0.000085789
     35        1          -0.000051548    0.000142386    0.000016561
     36        1           0.000004766   -0.000015404   -0.000034762
     37        1          -0.000044364    0.000024201   -0.000000722
     38        1           0.000011393    0.000045764    0.000010726
     39        1          -0.000002993   -0.000008332    0.000046348
     40        1          -0.000029472    0.000014876    0.000072483
     41        1          -0.000089000   -0.000006040    0.000048563
     42        1           0.000024316   -0.000064246    0.000021639
     43        1          -0.000048766   -0.000185186   -0.000065192
     44        1           0.000032023    0.000031597    0.000033266
     45        1          -0.000104963    0.000119551   -0.000029860
     46        8          -0.001288509   -0.000478810   -0.001161973
     47        1           0.000145379   -0.000255281    0.000544319
     48        1          -0.000045057    0.001300897   -0.000805770
     49       42           0.001361435   -0.000233211    0.001952378
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001952378 RMS     0.000398659

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001805834 RMS     0.000228097
 Search for a local minimum.
 Step number  12 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
 DE= -1.26D-04 DEPred=-1.20D-04 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 2.28D-01 DXNew= 3.0514D+00 6.8374D-01
 Trust test= 1.05D+00 RLast= 2.28D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00121   0.00230   0.00230   0.00230   0.00330
     Eigenvalues ---    0.00461   0.00491   0.00522   0.00743   0.00754
     Eigenvalues ---    0.00835   0.01223   0.01373   0.01390   0.01417
     Eigenvalues ---    0.01483   0.01688   0.01826   0.01851   0.01860
     Eigenvalues ---    0.01883   0.01904   0.01972   0.02070   0.02107
     Eigenvalues ---    0.02150   0.02179   0.02245   0.02343   0.02427
     Eigenvalues ---    0.03056   0.03870   0.03956   0.04056   0.04314
     Eigenvalues ---    0.04750   0.05280   0.05305   0.05326   0.05345
     Eigenvalues ---    0.05356   0.05481   0.05555   0.05562   0.05576
     Eigenvalues ---    0.06796   0.09382   0.09464   0.09480   0.10989
     Eigenvalues ---    0.12214   0.12854   0.12928   0.12962   0.14427
     Eigenvalues ---    0.14616   0.14726   0.15851   0.15872   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16003   0.16008   0.16014   0.16016   0.16065
     Eigenvalues ---    0.16081   0.17178   0.20346   0.20523   0.21383
     Eigenvalues ---    0.22098   0.22776   0.22824   0.23182   0.23438
     Eigenvalues ---    0.23749   0.23932   0.24525   0.24938   0.25123
     Eigenvalues ---    0.26253   0.27383   0.27439   0.28029   0.31830
     Eigenvalues ---    0.32084   0.32176   0.33717   0.33722   0.33762
     Eigenvalues ---    0.33784   0.33841   0.33908   0.34021   0.34026
     Eigenvalues ---    0.34089   0.34098   0.34113   0.34208   0.34239
     Eigenvalues ---    0.34263   0.34392   0.35781   0.36071   0.36196
     Eigenvalues ---    0.36319   0.36362   0.36399   0.39169   0.40247
     Eigenvalues ---    0.41310   0.42830   0.42875   0.43064   0.45257
     Eigenvalues ---    0.45424   0.45506   0.45570   0.45584   0.45743
     Eigenvalues ---    0.49481   0.49859   0.50705   0.53158   0.54235
     Eigenvalues ---    0.54408   0.54926   0.603191000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-3.33511810D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.08722    0.27104   -0.34730   -0.21301    0.20205
 Iteration  1 RMS(Cart)=  0.02768208 RMS(Int)=  0.00028597
 Iteration  2 RMS(Cart)=  0.00040237 RMS(Int)=  0.00005999
 New curvilinear step failed, DQL= 2.99D-06 SP=-3.40D-03.
 ITry= 1 IFail=1 DXMaxC= 2.09D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02656235 RMS(Int)=  0.00024727
 Iteration  2 RMS(Cart)=  0.00035459 RMS(Int)=  0.00005876
 New curvilinear step failed, DQL= 2.11D-06 SP=-1.08D-02.
 ITry= 2 IFail=1 DXMaxC= 1.92D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02549556 RMS(Int)=  0.00021352
 Iteration  2 RMS(Cart)=  0.00031256 RMS(Int)=  0.00005772
 New curvilinear step failed, DQL= 1.63D-06 SP=-1.78D-02.
 ITry= 3 IFail=1 DXMaxC= 1.74D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02448853 RMS(Int)=  0.00018481
 Iteration  2 RMS(Cart)=  0.00027629 RMS(Int)=  0.00005686
 New curvilinear step failed, DQL= 1.59D-06 SP=-1.93D-02.
 ITry= 4 IFail=1 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02354893 RMS(Int)=  0.00016117
 Iteration  2 RMS(Cart)=  0.00024569 RMS(Int)=  0.00005615
 New curvilinear step failed, DQL= 1.90D-06 SP=-1.62D-02.
 ITry= 5 IFail=1 DXMaxC= 1.39D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02268509 RMS(Int)=  0.00014246
 Iteration  2 RMS(Cart)=  0.00022053 RMS(Int)=  0.00005557
 New curvilinear step failed, DQL= 2.36D-06 SP=-1.29D-02.
 ITry= 6 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02190608 RMS(Int)=  0.00012833
 Iteration  2 RMS(Cart)=  0.00020042 RMS(Int)=  0.00005509
 New curvilinear step failed, DQL= 2.85D-06 SP=-1.03D-02.
 ITry= 7 IFail=1 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02122151 RMS(Int)=  0.00011814
 Iteration  2 RMS(Cart)=  0.00018472 RMS(Int)=  0.00005468
 New curvilinear step failed, DQL= 3.30D-06 SP=-8.67D-03.
 ITry= 8 IFail=1 DXMaxC= 8.64D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02064120 RMS(Int)=  0.00011105
 Iteration  2 RMS(Cart)=  0.00017263 RMS(Int)=  0.00005434
 New curvilinear step failed, DQL= 3.64D-06 SP=-7.61D-03.
 ITry= 9 IFail=1 DXMaxC= 7.69D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02017453 RMS(Int)=  0.00010614
 Iteration  2 RMS(Cart)=  0.00016331 RMS(Int)=  0.00005403
 New curvilinear step failed, DQL= 3.88D-06 SP=-6.95D-03.
 ITry=10 IFail=1 DXMaxC= 7.56D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00553756 RMS(Int)=  0.00773165 XScale=  4.99984408
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00553730 RMS(Int)=  0.00579906 XScale=  2.49991507
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00553633 RMS(Int)=  0.00386735 XScale=  1.66661288
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00553416 RMS(Int)=  0.00193743 XScale=  1.24988030
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00552927 RMS(Int)=  0.00011545 XScale=  0.99958889
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00014509 RMS(Int)=  0.00005699 XScale=  0.99945933
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000123 RMS(Int)=  0.00005686 XScale=  0.99956918
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001200 RMS(Int)=  0.00001756 XScale=  5.06550177
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001200 RMS(Int)=  0.00001337 XScale=  2.53277181
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001200 RMS(Int)=  0.00000929 XScale=  1.68852933
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001199 RMS(Int)=  0.00000555 XScale=  1.26640878
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001199 RMS(Int)=  0.00000350 XScale=  1.01313672
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000350 XScale=  1.01313986
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39534  -0.00008  -0.00004   0.00000   0.00011  -6.39523
    Y1       -5.00438  -0.00019  -0.00004   0.00000   0.00013  -5.00425
    Z1        5.81253   0.00008   0.00000   0.00000  -0.00001   5.81251
    X8       -3.86641   0.00012   0.00000   0.00000  -0.00001  -3.86641
    Y8        7.95302   0.00005   0.00003   0.00000  -0.00011   7.95291
    Z8        5.10347  -0.00004   0.00000   0.00000   0.00001   5.10348
   X15        9.87695   0.00001   0.00003   0.00000  -0.00010   9.87685
   Y15        0.52827   0.00009   0.00001   0.00000  -0.00002   0.52825
   Z15        4.60239   0.00022   0.00000   0.00000   0.00001   4.60240
    R1        2.93636   0.00003  -0.00007   0.00015   0.00009   2.93645
    R2        2.06909   0.00006  -0.00012   0.00008  -0.00004   2.06906
    R3        2.07154  -0.00002   0.00006  -0.00005   0.00000   2.07154
    R4        2.07369   0.00000   0.00000  -0.00002  -0.00001   2.07367
    R5        2.83984  -0.00003  -0.00025   0.00024  -0.00001   2.83983
    R6        2.07000   0.00000   0.00009  -0.00007   0.00002   2.07002
    R7        2.07596   0.00001   0.00001   0.00008   0.00009   2.07605
    R8        2.61153   0.00029  -0.00022  -0.00024  -0.00051   2.61102
    R9        2.65481  -0.00024   0.00024   0.00042   0.00069   2.65551
   R10        2.67125   0.00015  -0.00015  -0.00006  -0.00023   2.67101
   R11        2.03802  -0.00023   0.00001  -0.00015  -0.00014   2.03788
   R12        2.58025  -0.00040   0.00034  -0.00063  -0.00025   2.57999
   R13        1.91703  -0.00003   0.00002  -0.00001   0.00001   1.91704
   R14        2.56261   0.00001   0.00020   0.00026   0.00045   2.56305
   R15        2.03696  -0.00009  -0.00002   0.00011   0.00009   2.03705
   R16        3.96732   0.00072  -0.00157  -0.00004  -0.00163   3.96569
   R17        2.93667   0.00004   0.00014   0.00000   0.00015   2.93683
   R18        2.07152   0.00004   0.00000   0.00006   0.00006   2.07158
   R19        2.06964  -0.00004   0.00005  -0.00005   0.00001   2.06965
   R20        2.07329   0.00002  -0.00007   0.00006  -0.00001   2.07328
   R21        2.83928   0.00010  -0.00010  -0.00040  -0.00057   2.83871
   R22        2.06999   0.00005  -0.00002   0.00010   0.00008   2.07007
   R23        2.07557  -0.00003  -0.00001  -0.00001  -0.00002   2.07555
   R24        2.61236   0.00058  -0.00039  -0.00009  -0.00054   2.61182
   R25        2.65266  -0.00045   0.00041   0.00005   0.00046   2.65312
   R26        2.67032   0.00040  -0.00013   0.00017  -0.00001   2.67031
   R27        2.03696  -0.00004  -0.00010   0.00033   0.00023   2.03719
   R28        2.58178   0.00012   0.00024  -0.00020   0.00004   2.58182
   R29        1.91706  -0.00002  -0.00001  -0.00004  -0.00005   1.91700
   R30        2.56275  -0.00014   0.00027   0.00004   0.00030   2.56305
   R31        2.03682  -0.00004  -0.00003  -0.00004  -0.00006   2.03675
   R32        3.98456   0.00028  -0.00122  -0.00144  -0.00273   3.98183
   R33        2.91646  -0.00008  -0.00032  -0.00019  -0.00050   2.91596
   R34        2.07308   0.00004  -0.00001   0.00002   0.00001   2.07309
   R35        2.07306   0.00003   0.00006   0.00003   0.00009   2.07315
   R36        2.06801   0.00002  -0.00004   0.00005   0.00001   2.06801
   R37        2.84461   0.00002  -0.00029   0.00041   0.00010   2.84472
   R38        2.07819  -0.00003   0.00005  -0.00001   0.00004   2.07823
   R39        2.07837  -0.00003   0.00019  -0.00008   0.00012   2.07849
   R40        2.61595  -0.00006  -0.00023   0.00027   0.00001   2.61596
   R41        2.65119   0.00022  -0.00017   0.00008  -0.00007   2.65112
   R42        2.68003  -0.00011   0.00047   0.00023   0.00068   2.68071
   R43        2.03727  -0.00008   0.00007  -0.00010  -0.00003   2.03724
   R44        2.58491  -0.00027   0.00024  -0.00026   0.00000   2.58492
   R45        1.91755   0.00001  -0.00002   0.00002  -0.00001   1.91755
   R46        2.55819  -0.00006  -0.00036  -0.00019  -0.00055   2.55763
   R47        2.03733   0.00001   0.00002   0.00003   0.00006   2.03738
   R48        3.99511  -0.00017   0.00074   0.00108   0.00180   3.99691
   R49        1.84942  -0.00019   0.00006   0.00002   0.00008   1.84950
   R50        1.84572   0.00149   0.00037   0.00155   0.00191   1.84763
   R51        4.09451   0.00181  -0.00195  -0.00287  -0.00482   4.08969
    A1        1.91495   0.00002  -0.00016   0.00006  -0.00011   1.91484
    A2        1.94031   0.00000  -0.00018   0.00014  -0.00004   1.94028
    A3        1.95278   0.00003   0.00008  -0.00004   0.00004   1.95282
    A4        1.88639  -0.00001   0.00010  -0.00005   0.00005   1.88644
    A5        1.87800  -0.00004   0.00018  -0.00004   0.00014   1.87814
    A6        1.88913   0.00000   0.00000  -0.00008  -0.00008   1.88905
    A7        1.97022  -0.00017   0.00027   0.00062   0.00088   1.97109
    A8        1.91014   0.00001   0.00011  -0.00076  -0.00066   1.90948
    A9        1.91366   0.00005   0.00001   0.00032   0.00036   1.91402
   A10        1.89284   0.00000  -0.00012  -0.00049  -0.00061   1.89223
   A11        1.91659   0.00013  -0.00033   0.00045   0.00011   1.91670
   A12        1.85683  -0.00001   0.00005  -0.00020  -0.00015   1.85668
   A13        2.29858  -0.00001  -0.00032  -0.00055  -0.00094   2.29764
   A14        2.15218   0.00015   0.00024   0.00075   0.00108   2.15326
   A15        1.83154  -0.00015   0.00009  -0.00020  -0.00011   1.83143
   A16        1.91439   0.00003   0.00037  -0.00027   0.00009   1.91449
   A17        2.23248   0.00010  -0.00036   0.00038  -0.00001   2.23247
   A18        2.13630  -0.00013   0.00005  -0.00010  -0.00008   2.13622
   A19        1.91221   0.00016  -0.00044   0.00056   0.00011   1.91233
   A20        2.18361  -0.00009   0.00013  -0.00006   0.00008   2.18369
   A21        2.18735  -0.00007   0.00030  -0.00052  -0.00022   2.18714
   A22        1.90860   0.00020   0.00035  -0.00069  -0.00040   1.90820
   A23        2.17786  -0.00016   0.00038   0.00054   0.00093   2.17879
   A24        2.19673  -0.00005  -0.00072   0.00016  -0.00054   2.19618
   A25        1.85803  -0.00025  -0.00038   0.00056   0.00021   1.85824
   A26        2.22856  -0.00070  -0.00136  -0.00010  -0.00160   2.22696
   A27        2.19494   0.00094   0.00156  -0.00027   0.00148   2.19642
   A28        1.93884  -0.00002  -0.00026   0.00006  -0.00020   1.93864
   A29        1.91708  -0.00003   0.00044  -0.00048  -0.00004   1.91704
   A30        1.95089   0.00003   0.00007   0.00028   0.00035   1.95124
   A31        1.88592   0.00002  -0.00009   0.00004  -0.00004   1.88588
   A32        1.88939   0.00001  -0.00008   0.00016   0.00008   1.88947
   A33        1.87954  -0.00002  -0.00010  -0.00006  -0.00016   1.87938
   A34        1.96111   0.00010   0.00007  -0.00051  -0.00059   1.96052
   A35        1.90976  -0.00004  -0.00022  -0.00014  -0.00034   1.90942
   A36        1.91541  -0.00004   0.00014   0.00042   0.00063   1.91604
   A37        1.89747  -0.00011  -0.00034  -0.00043  -0.00073   1.89674
   A38        1.91991   0.00003   0.00059   0.00038   0.00102   1.92093
   A39        1.85717   0.00005  -0.00027   0.00032   0.00002   1.85719
   A40        2.29734  -0.00014  -0.00066  -0.00096  -0.00168   2.29566
   A41        2.15291   0.00021   0.00094   0.00058   0.00155   2.15446
   A42        1.83060  -0.00008  -0.00021   0.00022   0.00003   1.83062
   A43        1.91613   0.00000   0.00065  -0.00035   0.00027   1.91640
   A44        2.23464  -0.00014  -0.00012   0.00003  -0.00011   2.23453
   A45        2.13193   0.00014  -0.00060   0.00044  -0.00017   2.13177
   A46        1.91247   0.00009  -0.00020   0.00009  -0.00013   1.91235
   A47        2.18293  -0.00003  -0.00010   0.00014   0.00005   2.18298
   A48        2.18779  -0.00007   0.00030  -0.00023   0.00008   2.18786
   A49        1.90905   0.00027   0.00024  -0.00022  -0.00001   1.90904
   A50        2.17599  -0.00015   0.00036   0.00039   0.00077   2.17676
   A51        2.19814  -0.00012  -0.00060  -0.00017  -0.00075   2.19739
   A52        1.85645  -0.00028  -0.00048   0.00035  -0.00010   1.85634
   A53        2.20136  -0.00022  -0.00109  -0.00068  -0.00187   2.19949
   A54        2.22413   0.00049   0.00158  -0.00006   0.00157   2.22570
   A55        1.94624  -0.00001  -0.00001   0.00005   0.00004   1.94628
   A56        1.94673   0.00003   0.00031   0.00013   0.00043   1.94716
   A57        1.91572   0.00010  -0.00027   0.00043   0.00016   1.91588
   A58        1.89836  -0.00001  -0.00032  -0.00018  -0.00050   1.89786
   A59        1.87719  -0.00005   0.00024  -0.00012   0.00012   1.87731
   A60        1.87699  -0.00007   0.00005  -0.00033  -0.00028   1.87670
   A61        1.97434  -0.00018   0.00029   0.00054   0.00080   1.97514
   A62        1.91023   0.00003   0.00013   0.00006   0.00021   1.91044
   A63        1.90875   0.00004   0.00024  -0.00037  -0.00013   1.90862
   A64        1.90726   0.00003  -0.00007  -0.00018  -0.00024   1.90703
   A65        1.90447   0.00010  -0.00068   0.00007  -0.00060   1.90387
   A66        1.85497  -0.00001   0.00007  -0.00016  -0.00010   1.85487
   A67        2.30075   0.00006   0.00065   0.00101   0.00161   2.30236
   A68        2.15060   0.00003  -0.00098  -0.00079  -0.00172   2.14888
   A69        1.83177  -0.00009   0.00033  -0.00021   0.00012   1.83188
   A70        1.91305   0.00004  -0.00040   0.00015  -0.00024   1.91281
   A71        2.24004   0.00006   0.00010   0.00020   0.00030   2.24034
   A72        2.13009  -0.00010   0.00029  -0.00034  -0.00006   2.13004
   A73        1.91276  -0.00002  -0.00006   0.00002  -0.00006   1.91271
   A74        2.18605  -0.00004   0.00024  -0.00014   0.00010   2.18616
   A75        2.18434   0.00005  -0.00017   0.00011  -0.00006   2.18428
   A76        1.91082   0.00007  -0.00013   0.00036   0.00022   1.91104
   A77        2.17178   0.00009  -0.00021   0.00034   0.00014   2.17191
   A78        2.20055  -0.00016   0.00035  -0.00072  -0.00036   2.20019
   A79        1.85637   0.00000   0.00026  -0.00029  -0.00002   1.85634
   A80        2.17562  -0.00004  -0.00121   0.00250   0.00121   2.17683
   A81        2.25119   0.00004   0.00092  -0.00221  -0.00120   2.24999
   A82        1.93809   0.00029  -0.00001   0.00056   0.00032   1.93841
   A83        2.22096  -0.00078   0.00034  -0.00217  -0.00207   2.21889
   A84        2.12344   0.00049   0.00005   0.00150   0.00130   2.12475
   A85        1.85593   0.00062   0.00356   0.00406   0.00727   1.86320
   A86        1.85850  -0.00010  -0.00065   0.00041  -0.00001   1.85849
   A87        1.98408  -0.00048  -0.00606  -0.01315  -0.01925   1.96483
   A88        1.80370  -0.00016  -0.00287  -0.00464  -0.00742   1.79628
   A89        1.80323  -0.00046  -0.00295  -0.00863  -0.01132   1.79191
   A90        2.13077   0.00064   0.00863   0.02074   0.02942   2.16019
    D1        3.12236  -0.00005  -0.00028   0.00095   0.00066   3.12302
    D2        1.01250   0.00006  -0.00038   0.00170   0.00132   1.01382
    D3       -1.01803   0.00003  -0.00051   0.00219   0.00168  -1.01635
    D4        1.03672  -0.00005  -0.00018   0.00088   0.00069   1.03741
    D5       -1.07314   0.00006  -0.00028   0.00163   0.00135  -1.07178
    D6       -3.10367   0.00004  -0.00042   0.00213   0.00171  -3.10195
    D7       -1.07776  -0.00006  -0.00012   0.00091   0.00079  -1.07697
    D8        3.09557   0.00005  -0.00022   0.00166   0.00145   3.09702
    D9        1.06504   0.00002  -0.00035   0.00216   0.00181   1.06685
   D10       -1.78571   0.00018  -0.00208   0.00470   0.00267  -1.78304
   D11        1.30363   0.00002  -0.00137   0.00483   0.00348   1.30711
   D12        0.33397   0.00008  -0.00185   0.00380   0.00197   0.33594
   D13       -2.85988  -0.00009  -0.00114   0.00392   0.00278  -2.85710
   D14        2.35631   0.00014  -0.00204   0.00352   0.00150   2.35782
   D15       -0.83753  -0.00002  -0.00133   0.00365   0.00232  -0.83522
   D16        3.09374  -0.00023   0.00047  -0.00126  -0.00082   3.09292
   D17       -0.05252  -0.00012   0.00439   0.00278   0.00719  -0.04533
   D18       -0.00266  -0.00010  -0.00014  -0.00140  -0.00155  -0.00422
   D19        3.13426   0.00002   0.00378   0.00265   0.00645   3.14071
   D20       -3.10038   0.00003  -0.00190  -0.00378  -0.00567  -3.10605
   D21        0.04484   0.00008  -0.00046  -0.00055  -0.00100   0.04383
   D22        0.00084  -0.00009  -0.00137  -0.00370  -0.00507  -0.00423
   D23       -3.13713  -0.00004   0.00007  -0.00047  -0.00041  -3.13754
   D24        0.00353   0.00025   0.00159   0.00595   0.00756   0.01109
   D25       -3.07870   0.00028   0.00321   0.00249   0.00582  -3.07288
   D26       -3.13370   0.00014  -0.00207   0.00217   0.00008  -3.13362
   D27        0.06726   0.00017  -0.00044  -0.00129  -0.00166   0.06560
   D28        0.00136   0.00026   0.00244   0.00763   0.01009   0.01145
   D29       -3.13732  -0.00003   0.00093   0.00097   0.00190  -3.13543
   D30        3.13933   0.00021   0.00100   0.00440   0.00541  -3.13845
   D31        0.00064  -0.00008  -0.00052  -0.00226  -0.00278  -0.00214
   D32       -0.00295  -0.00030  -0.00244  -0.00822  -0.01068  -0.01363
   D33        3.08075  -0.00040  -0.00429  -0.00484  -0.00912   3.07164
   D34        3.13570  -0.00001  -0.00090  -0.00147  -0.00239   3.13331
   D35       -0.06379  -0.00011  -0.00275   0.00191  -0.00082  -0.06460
   D36        0.97574  -0.00015  -0.01074  -0.00289  -0.01362   0.96212
   D37        2.89087  -0.00012  -0.01267  -0.00622  -0.01892   2.87195
   D38       -0.99640   0.00027  -0.00643   0.01169   0.00526  -0.99114
   D39       -2.09567  -0.00006  -0.00863  -0.00701  -0.01561  -2.11128
   D40       -0.18055  -0.00003  -0.01057  -0.01034  -0.02091  -0.20146
   D41        2.21537   0.00036  -0.00433   0.00757   0.00327   2.21864
   D42       -1.04472   0.00005   0.00094  -0.00112  -0.00018  -1.04490
   D43        1.06472  -0.00005   0.00040  -0.00210  -0.00172   1.06300
   D44        3.09644  -0.00003   0.00003  -0.00156  -0.00153   3.09491
   D45       -3.13023   0.00005   0.00092  -0.00090   0.00003  -3.13020
   D46       -1.02079  -0.00005   0.00039  -0.00188  -0.00151  -1.02230
   D47        1.01093  -0.00003   0.00001  -0.00134  -0.00132   1.00961
   D48        1.06775   0.00007   0.00071  -0.00068   0.00003   1.06779
   D49       -3.10599  -0.00003   0.00017  -0.00166  -0.00151  -3.10750
   D50       -1.07427  -0.00001  -0.00020  -0.00112  -0.00132  -1.07559
   D51        1.65870  -0.00016   0.00488  -0.00298   0.00186   1.66056
   D52       -1.39783  -0.00004   0.00370  -0.00004   0.00365  -1.39418
   D53       -0.45780  -0.00009   0.00535  -0.00217   0.00317  -0.45463
   D54        2.76886   0.00003   0.00416   0.00077   0.00496   2.77381
   D55       -2.48500  -0.00011   0.00554  -0.00251   0.00299  -2.48201
   D56        0.74165   0.00001   0.00436   0.00043   0.00478   0.74643
   D57       -3.05671  -0.00003  -0.00016  -0.00293  -0.00299  -3.05971
   D58        0.05163   0.00006  -0.00397   0.00100  -0.00297   0.04866
   D59        0.01138  -0.00012   0.00092  -0.00544  -0.00446   0.00692
   D60        3.11973  -0.00003  -0.00289  -0.00151  -0.00444   3.11529
   D61        3.06945  -0.00005   0.00034  -0.00029  -0.00001   3.06944
   D62       -0.07293  -0.00004   0.00077  -0.00096  -0.00023  -0.07316
   D63       -0.00638   0.00005  -0.00054   0.00205   0.00147  -0.00491
   D64        3.13442   0.00006  -0.00011   0.00137   0.00126   3.13567
   D65       -0.01232   0.00015  -0.00097   0.00688   0.00585  -0.00646
   D66        3.07872  -0.00005  -0.00055  -0.00092  -0.00160   3.07713
   D67       -3.12298   0.00007   0.00258   0.00323   0.00583  -3.11715
   D68       -0.03194  -0.00013   0.00300  -0.00457  -0.00162  -0.03356
   D69       -0.00116   0.00004  -0.00005   0.00223   0.00218   0.00103
   D70       -3.14060   0.00001  -0.00061  -0.00123  -0.00182   3.14077
   D71        3.14124   0.00004  -0.00048   0.00291   0.00240  -3.13955
   D72        0.00179   0.00001  -0.00105  -0.00055  -0.00160   0.00018
   D73        0.00808  -0.00011   0.00061  -0.00548  -0.00484   0.00324
   D74       -3.08209   0.00012   0.00033   0.00248   0.00289  -3.07920
   D75       -3.13569  -0.00009   0.00119  -0.00196  -0.00078  -3.13647
   D76        0.05732   0.00015   0.00090   0.00600   0.00695   0.06428
   D77       -0.78933   0.00035  -0.01450   0.00145  -0.01294  -0.80227
   D78       -2.74283   0.00029  -0.01403   0.00139  -0.01255  -2.75538
   D79        1.30445  -0.00014  -0.02106  -0.01574  -0.03686   1.26760
   D80        2.29116   0.00008  -0.01411  -0.00798  -0.02203   2.26913
   D81        0.33767   0.00002  -0.01364  -0.00804  -0.02164   0.31603
   D82       -1.89824  -0.00041  -0.02066  -0.02517  -0.04595  -1.94419
   D83       -1.05935  -0.00004   0.00028  -0.00061  -0.00032  -1.05968
   D84        3.09269   0.00002   0.00007  -0.00079  -0.00072   3.09197
   D85        1.06713   0.00000  -0.00022  -0.00042  -0.00064   1.06649
   D86        1.06693  -0.00004   0.00008  -0.00071  -0.00063   1.06630
   D87       -1.06422   0.00003  -0.00013  -0.00090  -0.00102  -1.06524
   D88       -3.08977   0.00000  -0.00042  -0.00052  -0.00095  -3.09072
   D89       -3.13778  -0.00004   0.00016  -0.00077  -0.00060  -3.13838
   D90        1.01426   0.00003  -0.00004  -0.00095  -0.00099   1.01327
   D91       -1.01129   0.00000  -0.00034  -0.00058  -0.00092  -1.01221
   D92       -0.01101  -0.00007  -0.00309  -0.01359  -0.01670  -0.02771
   D93        3.11541   0.00002  -0.00293  -0.01272  -0.01567   3.09973
   D94        2.12179  -0.00013  -0.00278  -0.01327  -0.01606   2.10573
   D95       -1.03498  -0.00004  -0.00262  -0.01240  -0.01503  -1.05001
   D96       -2.13990  -0.00008  -0.00311  -0.01353  -0.01664  -2.15654
   D97        0.98652   0.00002  -0.00295  -0.01266  -0.01561   0.97091
   D98        3.13335  -0.00001  -0.00083  -0.00286  -0.00372   3.12962
   D99       -0.00581  -0.00003  -0.00051  -0.00299  -0.00352  -0.00933
   D100       0.00489  -0.00009  -0.00096  -0.00361  -0.00460   0.00030
   D101      -3.13426  -0.00011  -0.00065  -0.00374  -0.00439  -3.13866
   D102      -3.13367   0.00001   0.00068   0.00171   0.00242  -3.13125
   D103       0.00009  -0.00005   0.00152  -0.00040   0.00113   0.00122
   D104      -0.00378   0.00008   0.00081   0.00240   0.00323  -0.00055
   D105       3.12998   0.00002   0.00165   0.00029   0.00194   3.13192
   D106      -0.00428   0.00007   0.00078   0.00354   0.00434   0.00007
   D107       3.13967   0.00001   0.00129   0.00670   0.00798  -3.13553
   D108       3.13506   0.00009   0.00049   0.00367   0.00415   3.13922
   D109      -0.00418   0.00004   0.00099   0.00682   0.00779   0.00362
   D110       0.00122  -0.00004  -0.00035  -0.00024  -0.00060   0.00062
   D111       3.13416  -0.00007   0.00114  -0.00207  -0.00095   3.13320
   D112      -3.13255   0.00002  -0.00119   0.00186   0.00068  -3.13186
   D113       0.00039  -0.00001   0.00030   0.00004   0.00033   0.00072
   D114       0.00182  -0.00002  -0.00026  -0.00198  -0.00224  -0.00042
   D115       3.14092   0.00004  -0.00071  -0.00531  -0.00608   3.13484
   D116      -3.13093   0.00002  -0.00177  -0.00012  -0.00188  -3.13282
   D117       0.00817   0.00007  -0.00222  -0.00345  -0.00572   0.00245
   D118      -1.12806  -0.00015  -0.01222   0.01093  -0.00114  -1.12920
   D119       0.82356   0.00044  -0.00970   0.01366   0.00383   0.82739
   D120       2.83677   0.00007  -0.01077   0.01025  -0.00066   2.83612
   D121       2.01644  -0.00021  -0.01165   0.01482   0.00335   2.01979
   D122      -2.31513   0.00037  -0.00912   0.01754   0.00832  -2.30681
   D123      -0.30191   0.00000  -0.01019   0.01414   0.00383  -0.29808
   D124      -0.87535   0.00013  -0.00765   0.04645   0.03894  -0.83641
   D125      -2.87899  -0.00011  -0.00716   0.05284   0.04556  -2.83342
   D126       1.39075   0.00011  -0.00613   0.05426   0.04818   1.43892
   D127       2.31000   0.00026   0.00133   0.04980   0.05129   2.36129
   D128       0.30636   0.00002   0.00182   0.05619   0.05791   0.36427
   D129      -1.70709   0.00024   0.00285   0.05760   0.06052  -1.64657
         Item               Value     Threshold  Converged?
 Maximum Force            0.001806     0.000450     NO 
 RMS     Force            0.000231     0.000300     YES
 Maximum Displacement     0.209207     0.001800     NO 
 RMS     Displacement     0.027657     0.001200     NO 
 Predicted change in Energy=-6.689195D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384210   -2.648133    3.075850
      2          6           0       -3.336020   -3.045859    1.574480
      3          6           0       -2.087160   -2.575137    0.883755
      4          6           0       -1.853925   -1.512432    0.032086
      5          7           0       -0.830466   -3.177711    1.063491
      6          6           0        0.109090   -2.500133    0.340928
      7          7           0       -0.480959   -1.460401   -0.299677
      8          6           0       -2.046018    4.208498    2.700645
      9          6           0       -2.062844    4.414164    1.160304
     10          6           0       -1.059854    3.544409    0.457391
     11          6           0       -1.182784    2.306282   -0.144416
     12          7           0        0.308315    3.849468    0.378697
     13          6           0        0.970227    2.827201   -0.240542
     14          7           0        0.085157    1.855667   -0.575729
     15          6           0        5.226605    0.279537    2.435484
     16          6           0        5.684965   -0.197522    1.041438
     17          6           0        4.559602   -0.283508    0.045311
     18          6           0        3.201423   -0.042297    0.161365
     19          7           0        4.749548   -0.646736   -1.296383
     20          6           0        3.549426   -0.622887   -1.952301
     21          7           0        2.571540   -0.255706   -1.091649
     22          1           0       -4.320825   -2.999346    3.521052
     23          1           0       -3.336009   -1.559909    3.198847
     24          1           0       -2.558537   -3.094818    3.644086
     25          1           0       -4.200645   -2.616944    1.056428
     26          1           0       -3.426618   -4.136441    1.477832
     27          1           0       -2.567983   -0.800174   -0.349693
     28          1           0       -0.652059   -3.995574    1.636538
     29          1           0        1.155209   -2.756522    0.297315
     30          1           0       -2.276896    3.169250    2.962142
     31          1           0       -2.798217    4.851648    3.169731
     32          1           0       -1.071506    4.463923    3.135145
     33          1           0       -3.060896    4.181982    0.773064
     34          1           0       -1.876473    5.470527    0.924291
     35          1           0       -2.074391    1.712717   -0.266379
     36          1           0        0.736995    4.699899    0.728094
     37          1           0        2.031185    2.808136   -0.429384
     38          1           0        4.785816    1.283193    2.392401
     39          1           0        4.494510   -0.408296    2.876474
     40          1           0        6.085486    0.324864    3.112138
     41          1           0        6.166186   -1.182323    1.131125
     42          1           0        6.454427    0.487657    0.656451
     43          1           0        2.648476    0.263852    1.034716
     44          1           0        5.641512   -0.882821   -1.718667
     45          1           0        3.420960   -0.854958   -2.997296
     46          8           0       -0.353915    0.193645   -3.433805
     47          1           0       -0.576698   -0.525639   -4.059004
     48          1           0       -0.526378    1.070308   -3.830874
     49         42           0        0.502540   -0.012217   -1.457005
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553904   0.000000
     3  C    2.548127   1.502775   0.000000
     4  C    3.591113   2.631916   1.381695   0.000000
     5  N    3.294185   2.560527   1.405233   2.210073   0.000000
     6  C    4.439015   3.699764   2.263581   2.219091   1.365274
     7  N    4.608010   3.765304   2.285394   1.413439   2.220256
     8  C    6.996066   7.453727   7.022854   6.315628   7.662502
     9  C    7.435817   7.579213   6.994812   6.036644   7.691859
    10  C    7.113827   7.061193   6.219806   5.136446   6.753286
    11  C    6.305761   6.019672   5.069841   3.881258   5.626487
    12  N    7.945325   7.890285   6.875240   5.791838   7.151713
    13  C    7.742019   7.505391   6.308479   5.184841   6.403277
    14  N    6.756830   6.352386   5.145976   3.933646   5.372178
    15  C    9.117426   9.225949   8.003010   7.689043   7.107956
    16  C    9.612193   9.474984   8.129196   7.718980   7.164695
    17  C    8.824952   8.503516   7.080536   6.530219   6.202091
    18  C    7.658667   7.331879   5.908150   5.266361   5.186596
    19  N    9.448811   8.909212   7.430498   6.791180   6.565927
    20  C    8.801093   8.106685   6.604967   5.824542   5.899625
    21  N    7.652628   7.056378   5.566459   4.735703   4.975579
    22  H    1.094898   2.182005   3.482032   4.524311   4.272473
    23  H    1.096213   2.201502   2.819567   3.496741   3.668075
    24  H    1.097341   2.211367   2.848103   4.005867   3.106859
    25  H    2.178440   1.095409   2.120940   2.788606   3.416522
    26  H    2.184151   1.098598   2.141202   3.383632   2.798365
    27  H    3.976874   3.055393   2.214289   1.078399   3.266303
    28  H    3.369253   2.847711   2.154957   3.191354   1.014451
    29  H    5.323376   4.678248   3.299964   3.266955   2.169638
    30  H    5.922924   6.455612   6.111765   5.539159   6.780926
    31  H    7.523226   8.074941   7.803103   7.158074   8.531055
    32  H    7.478867   7.997532   7.459803   6.779231   7.921137
    33  H    7.215111   7.277338   6.827816   5.867894   7.695729
    34  H    8.533178   8.664978   8.048524   7.039762   8.712378
    35  H    5.648286   5.255903   4.439443   3.246424   5.218447
    36  H    8.745849   8.792189   7.805525   6.766857   8.039040
    37  H    8.448908   8.190948   6.903965   5.828752   6.800595
    38  H    9.092402   9.239801   8.024994   7.581080   7.294402
    39  H    8.193342   8.364755   7.210028   7.043599   6.269923
    40  H    9.925481  10.123781   8.953649   8.711867   8.018440
    41  H    9.855994   9.693361   8.373699   8.101793   7.275939
    42  H   10.605916  10.448989   9.076953   8.568484   8.165187
    43  H    7.002799   6.860009   5.523486   4.942881   4.893692
    44  H   10.371470   9.804062   8.328799   7.722896   7.409009
    45  H    9.295640   8.447365   6.954204   6.118320   6.321376
    46  O    7.722305   6.668602   5.414020   4.144047   5.640817
    47  H    7.955706   6.760289   5.559928   4.397964   5.773893
    48  H    8.348464   7.352195   6.160603   4.832741   6.487908
    49  Mo   6.526995   5.755644   4.330619   3.165591   4.260301
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.356309   0.000000
     8  C    7.430915   6.602103   0.000000
     9  C    7.293572   6.256550   1.554102   0.000000
    10  C    6.157636   5.094742   2.538843   1.502181   0.000000
    11  C    5.000613   3.834654   3.529585   2.630583   1.382114
    12  N    6.352838   5.410901   3.326143   2.559724   1.403973
    13  C    5.427721   4.526916   4.433542   3.698694   2.263344
    14  N    4.451273   3.375352   4.562055   3.764787   2.286971
    15  C    6.188917   6.563899   8.270314   8.476868   7.354714
    16  C    6.073147   6.435221   9.051744   9.017223   7.735357
    17  C    4.980751   5.187615   8.418024   8.195616   6.811831
    18  C    3.954204   3.972848   7.214765   6.969249   5.577686
    19  N    5.258300   5.386435   9.259009   8.834971   7.374997
    20  C    4.540800   4.435831   8.735054   8.158294   6.664716
    21  N    3.626760   3.375835   7.458717   6.953884   5.479729
    22  H    5.475998   5.631242   7.602686   8.101342   7.927211
    23  H    4.573885   4.516733   5.931847   6.439422   6.224992
    24  H    4.287276   4.747727   7.381815   7.924627   7.515345
    25  H    4.370287   4.124643   7.343878   7.349658   6.941591
    26  H    4.058483   4.358628   8.546305   8.664499   8.101748
    27  H    3.245541   2.189536   5.887598   5.452026   4.669180
    28  H    2.119975   3.194574   8.389413   8.540539   7.642515
    29  H    1.077962   2.171031   8.033390   7.906919   6.680858
    30  H    6.686225   5.941256   1.096231   2.200512   2.809931
    31  H    8.396622   7.566270   1.095211   2.184025   3.476718
    32  H    7.596021   6.873453   1.097135   2.210254   2.831256
    33  H    7.408524   6.296296   2.178588   1.095432   2.123751
    34  H    8.234938   7.175188   2.185611   1.098334   2.143547
    35  H    4.783776   3.550888   3.877237   3.055058   2.215451
    36  H    7.237723   6.363099   3.446388   2.847376   2.153394
    37  H    5.697855   4.954605   5.327446   4.676271   3.298938
    38  H    6.355617   6.520239   7.438170   7.630543   6.559667
    39  H    5.480574   5.995845   8.007759   8.318669   7.233727
    40  H    7.167812   7.612218   9.020715   9.323482   8.274602
    41  H    6.248956   6.805076   9.948097   9.951807   8.660923
    42  H    7.020666   7.266959   9.501629   9.392297   8.114665
    43  H    3.816994   3.814056   6.354041   6.279921   4.984685
    44  H    6.120892   6.311243  10.224968   9.782823   8.321292
    45  H    4.981850   4.782121   9.380457   8.667260   7.167077
    46  O    4.660410   3.546092   7.524210   6.468312   5.183375
    47  H    4.871174   3.874982   8.382351   7.338355   6.098898
    48  H    5.527730   4.344641   7.403937   6.201125   4.979457
    49  Mo   3.094688   2.098552   6.449468   5.746682   4.330771
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208720   0.000000
    13  C    2.217217   1.366240   0.000000
    14  N    1.413067   2.221704   1.356310   0.000000
    15  C    7.200267   6.415945   5.636352   6.163284   0.000000
    16  C    7.405488   6.762079   5.746406   6.179698   1.543062
    17  C    6.302222   5.938524   4.758344   4.998241   2.544570
    18  C    4.983031   4.854188   3.657019   3.722458   3.062116
    19  N    6.726062   6.538065   5.240831   5.342089   3.874583
    20  C    5.851691   5.995023   4.635245   4.476532   4.783299
    21  N    4.642842   4.912897   3.576717   3.302450   4.447079
    22  H    7.171656   8.843618   8.723157   7.730940  10.152977
    23  H    5.546280   7.106033   7.044132   6.133347   8.791168
    24  H    6.739238   8.191746   7.912826   7.021627   8.570614
    25  H    5.898108   7.912302   7.619630   6.405957   9.958135
    26  H    7.012501   8.884400   8.412928   7.242584   9.761979
    27  H    3.407490   5.515687   5.068401   3.760815   8.347370
    28  H    6.570149   8.003072   7.259855   6.298780   7.312563
    29  H    5.594044   6.660552   5.612617   4.814510   5.510507
    30  H    3.404776   3.717553   4.573619   4.452114   8.057936
    31  H    4.480188   4.294739   5.470788   5.596268   9.265047
    32  H    3.927253   3.143162   4.271158   4.680967   7.593735
    33  H    2.808438   3.408471   4.371817   4.138675   9.309962
    34  H    3.411126   2.774672   4.055577   4.377815   8.926578
    35  H    1.078034   3.264830   3.242289   2.186270   7.915719
    36  H    3.190019   1.014435   2.121238   3.196013   6.527739
    37  H    3.265373   2.169251   1.077803   2.171553   4.981163
    38  H    6.565542   5.539746   4.886212   5.588713   1.097031
    39  H    6.980428   6.472377   5.710061   6.040333   1.097064
    40  H    8.207247   7.298646   6.608179   7.207473   1.094346
    41  H    8.234363   7.758848   6.704905   7.008684   2.172832
    42  H    7.891501   7.010964   6.029471   6.630032   2.171594
    43  H    4.498937   4.331669   3.318669   3.420236   2.934134
    44  H    7.695431   7.432125   6.145732   6.299104   4.333612
    45  H    6.271110   6.574002   5.211917   4.933463   5.836311
    46  O    3.996291   5.323416   4.345791   3.335222   8.099267
    47  H    4.869406   6.294283   5.311795   4.271051   8.746714
    48  H    3.943155   5.112820   4.268136   3.403930   8.543382
    49  Mo   3.152562   4.280202   3.124229   2.107095   6.128081
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505359   0.000000
    18  C    2.639432   1.384305   0.000000
    19  N    2.557774   1.402910   2.210671   0.000000
    20  C    3.701883   2.264086   2.219408   1.367878   0.000000
    21  N    3.774501   2.290379   1.418569   2.222282   1.353441
    22  H   10.682440   9.915570   8.753048  10.536324   9.876538
    23  H    9.374885   8.597363   7.366645   9.296085   8.649945
    24  H    9.117204   8.457100   7.390830   9.154750   8.645068
    25  H   10.177383   9.121909   7.888002   9.461681   8.549405
    26  H    9.936119   8.982033   7.901015   9.312573   8.530889
    27  H    8.391042   7.157194   5.841370   7.380110   6.326331
    28  H    7.411964   6.593394   5.714356   6.999579   6.473582
    29  H    5.255558   4.215353   3.401837   4.462101   3.917327
    30  H    8.855251   8.195556   6.940488   9.059123   8.513406
    31  H   10.098917   9.501017   8.306422  10.351191   9.823356
    32  H    8.471279   7.987149   6.885297   8.924234   8.550482
    33  H    9.784792   8.862404   7.578612   9.412873   8.614565
    34  H    9.450706   8.677821   7.533811   9.287435   8.651292
    35  H    8.097345   6.934834   5.576491   7.293426   6.318599
    36  H    6.968882   6.317662   5.374292   6.984669   6.589866
    37  H    4.954533   4.022000   3.137421   4.480773   4.049228
    38  H    2.196835   2.830999   3.040518   4.163300   4.902880
    39  H    2.197490   2.834660   3.029496   4.187437   4.925069
    40  H    2.172810   3.479061   4.142425   4.707844   5.742680
    41  H    1.099751   2.137282   3.321131   2.861208   4.082636
    42  H    1.099890   2.135076   3.332866   2.829668   4.059301
    43  H    3.071347   2.220569   1.078063   3.267674   3.243499
    44  H    2.844241   2.154373   3.192966   1.014721   2.121079
    45  H    4.676464   3.298563   3.268907   2.168319   1.078135
    46  O    7.526545   6.039418   5.061753   5.596441   4.254133
    47  H    8.082734   6.579179   5.685009   6.001303   4.633848
    48  H    7.995474   6.536423   5.574259   6.099778   4.796679
    49  Mo   5.756221   4.334778   3.147061   4.297149   3.146704
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.735518   0.000000
    23  H    7.416767   1.773600   0.000000
    24  H    7.536938   1.769156   1.777258   0.000000
    25  H    7.486801   2.497007   2.540645   3.101750   0.000000
    26  H    7.592117   2.503465   3.099777   2.555621   1.756578
    27  H    5.221268   4.784505   3.709339   4.606056   2.818408
    28  H    5.641029   4.243078   3.946753   2.911403   3.850923
    29  H    3.192068   6.359119   5.479216   5.010711   5.411184
    30  H    7.188246   6.522393   4.852082   6.307371   6.388475
    31  H    8.548609   8.004990   6.434138   7.964219   7.887505
    32  H    7.308384   8.149072   6.435727   7.720417   8.015688
    33  H    7.409087   7.791683   6.239345   7.838811   6.899618
    34  H    7.525861   9.190037   7.531991   9.012638   8.415844
    35  H    5.112772   6.449391   4.930472   6.215990   5.001674
    36  H    5.588832   9.626034   7.866332   8.951042   8.833136
    37  H    3.180834   9.469996   7.813492   8.514903   8.394930
    38  H    4.405659  10.126446   8.642779   8.641367   9.886981
    39  H    4.412153   9.210817   7.921310   7.586310   9.154039
    40  H    5.509691  10.932012   9.608561   9.311086  10.894250
    41  H    4.326756  10.908287   9.731893   9.278653  10.465893
    42  H    4.322644  11.682088  10.320317  10.148577  11.105364
    43  H    2.190271   8.087118   6.619942   6.723277   7.430338
    44  H    3.195489  11.453492  10.258473  10.044543  10.371904
    45  H    2.170739  10.345168   9.194878   9.212997   8.810570
    46  O    3.774374   8.619838   7.480635   8.109925   6.546674
    47  H    4.334682   8.808801   7.833257   8.358586   6.608646
    48  H    4.342669   9.220126   8.014302   8.795054   7.140154
    49  Mo   2.115073   7.547771   6.229508   6.700280   5.934805
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.899715   0.000000
    28  H    2.782662   4.222139   0.000000
    29  H    4.928583   4.255358   2.568070   0.000000
    30  H    7.543087   5.177772   7.465389   7.348158   0.000000
    31  H    9.167505   6.662016   9.232010   9.042379   1.773508
    32  H    9.069701   6.488008   8.601444   8.071330   1.777377
    33  H    8.356232   5.130831   8.568577   8.132941   2.536207
    34  H    9.746958   6.436064   9.571497   8.790252   3.099847
    35  H    6.251675   2.562264   6.182936   5.542757   3.547654
    36  H    9.796871   6.506559   8.852457   7.480554   4.051839
    37  H    9.036163   5.846247   7.599889   5.679864   5.494763
    38  H    9.881951   8.120213   7.616246   5.821512   7.332374
    39  H    8.865638   7.774350   6.394778   4.828785   7.658858
    40  H   10.632701   9.387892   8.138679   6.459552   8.834164
    41  H   10.043352   8.867049   7.393124   5.318199   9.673389
    42  H   10.940384   9.169227   8.459437   6.223777   9.420359
    43  H    7.514366   5.500926   5.422032   3.449097   6.034534
    44  H   10.150598   8.323264   7.781752   5.263255  10.051390
    45  H    8.813866   6.548300   6.922815   4.427645   9.174678
    46  O    7.232934   3.924477   6.583830   4.990210   7.311650
    47  H    7.198367   4.218954   6.669732   5.191710   8.114147
    48  H    7.981478   4.448086   7.454633   5.874888   7.322223
    49  Mo   6.407869   3.357846   5.173997   3.321871   6.113580
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770044   0.000000
    33  H    2.502292   3.101062   0.000000
    34  H    2.504920   2.559120   1.756723   0.000000
    35  H    4.709955   4.488349   2.854980   3.946898   0.000000
    36  H    4.299110   3.019976   3.833306   2.731771   4.220915
    37  H    6.360244   5.007414   5.409494   4.918389   4.252325
    38  H    8.417581   6.706485   8.520336   8.004699   7.369942
    39  H    8.996492   7.401754   9.087307   8.886000   7.584634
    40  H    9.970721   8.267701  10.198281   9.729199   8.940028
    41  H   10.996602   9.395764  10.679093  10.439711   8.845416
    42  H   10.534345   8.865342  10.207988   9.711057   8.665629
    43  H    7.434557   5.990882   6.929440   6.899045   5.108574
    44  H   11.314133   9.859603  10.372698  10.191681   8.269287
    45  H   10.453504   9.277908   9.033319   9.135283   6.652048
    46  O    8.442648   7.867739   6.397838   7.011182   3.911547
    47  H    9.279277   8.769056   7.189007   7.904218   4.651594
    48  H    8.274555   7.767831   6.107581   6.617876   3.938865
    49  Mo   7.480567   6.603128   5.938232   6.433565   3.321680
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.567771   0.000000
    38  H    5.553085   4.227991   0.000000
    39  H    6.695380   5.228967   1.783346   0.000000
    40  H    7.309648   5.928437   1.767925   1.767559   0.000000
    41  H    8.014929   5.954594   3.094351   2.537689   2.490490
    42  H    7.101911   5.111627   2.535875   3.093947   2.488578
    43  H    4.840072   2.999670   2.729576   2.692897   4.016521
    44  H    7.823534   5.321642   4.724903   4.759843   4.999229
    45  H    7.206846   4.684432   5.956791   5.987754   6.768816
    46  O    6.230394   4.642285   7.845293   7.980550   9.183271
    47  H    7.207520   5.575774   8.581903   8.592542   9.825138
    48  H    5.962737   4.596881   8.184979   8.507885   9.616541
    49  Mo   5.199391   3.368553   5.902751   5.905230   7.222186
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759896   0.000000
    43  H    3.804602   3.831245   0.000000
    44  H    2.913125   2.860110   4.225428   0.000000
    45  H    4.968631   4.935018   4.255066   2.562522   0.000000
    46  O    8.077351   7.947966   5.383954   6.328161   3.942054
    47  H    8.534352   8.526371   6.080381   6.653637   4.149330
    48  H    8.630539   8.319088   5.865496   6.805807   4.470233
    49  Mo   6.335965   6.335734   3.299990   5.218759   3.405860
                   46         47         48         49
    46  O    0.000000
    47  H    0.978711   0.000000
    48  H    0.977725   1.612955   0.000000
    49  Mo   2.164170   2.863347   2.804601   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.510822   -2.736505    2.258437
      2          6           0       -4.136043   -3.177348    0.816280
      3          6           0       -2.763725   -2.724841    0.403588
      4          6           0       -2.344027   -1.686816   -0.406003
      5          7           0       -1.580103   -3.320032    0.872062
      6          6           0       -0.501545   -2.662153    0.354488
      7          7           0       -0.931484   -1.642267   -0.429452
      8          6           0       -3.089753    4.108491    1.990966
      9          6           0       -2.766927    4.269560    0.479320
     10          6           0       -1.638283    3.381419    0.038961
     11          6           0       -1.632046    2.126240   -0.539596
     12          7           0       -0.284769    3.686191    0.254028
     13          6           0        0.492015    2.647491   -0.175300
     14          7           0       -0.302536    1.665316   -0.668857
     15          6           0        4.044494    0.184750    3.441778
     16          6           0        4.795475   -0.331661    2.196632
     17          6           0        3.915920   -0.448116    0.980521
     18          6           0        2.566591   -0.205753    0.788504
     19          7           0        4.394097   -0.849647   -0.275774
     20          6           0        3.367432   -0.846604   -1.179677
     21          7           0        2.226210   -0.456232   -0.565652
     22          1           0       -5.524026   -3.076160    2.496879
     23          1           0       -4.485543   -1.645109    2.357937
     24          1           0       -3.832252   -3.165317    3.006648
     25          1           0       -4.863719   -2.764910    0.108958
     26          1           0       -4.208480   -4.270405    0.733230
     27          1           0       -2.953366   -0.986985   -0.955445
     28          1           0       -1.535846   -4.120727    1.493382
     29          1           0        0.527364   -2.918078    0.549039
     30          1           0       -3.377442    3.076872    2.224891
     31          1           0       -3.923481    4.763756    2.264851
     32          1           0       -2.233217    4.377861    2.621433
     33          1           0       -3.656694    4.024750   -0.110894
     34          1           0       -2.528171    5.318953    0.259983
     35          1           0       -2.477968    1.528023   -0.837439
     36          1           0        0.060832    4.547019    0.664655
     37          1           0        1.568441    2.624619   -0.125879
     38          1           0        3.628785    1.186061    3.274333
     39          1           0        3.230113   -0.491191    3.730631
     40          1           0        4.734033    0.250926    4.288980
     41          1           0        5.240488   -1.312717    2.417867
     42          1           0        5.634002    0.343302    1.970674
     43          1           0        1.836847    0.124635    1.509987
     44          1           0        5.355867   -1.096450   -0.484928
     45          1           0        3.470454   -1.108955   -2.220318
     46          8           0       -0.111312   -0.079229   -3.504999
     47          1           0       -0.194844   -0.816611   -4.143094
     48          1           0       -0.188130    0.785334   -3.955083
     49         42           0        0.289143   -0.226592   -1.383313
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1882342      0.1491075      0.1186311
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2054.7568830151 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12996 LenP2D=   51104.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.65D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.001600   -0.002411    0.003989 Ang=   0.56 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92527612     A.U. after   16 cycles
            NFock= 16  Conv=0.55D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12996 LenP2D=   51104.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000099032   -0.000115194    0.000203075
      3        6           0.000029646   -0.000878210    0.000158539
      4        6          -0.000079911    0.000997666    0.000452969
      5        7          -0.000082210    0.000090402   -0.000599514
      6        6          -0.000694596    0.000406884    0.000855374
      7        7           0.000427784   -0.001579633   -0.000925748
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000043909    0.000151459    0.000332598
     10        6           0.000588066    0.000859874   -0.000047076
     11        6          -0.000280563   -0.000846304    0.000045998
     12        7          -0.000578160   -0.000080245    0.000151564
     13        6          -0.000497625   -0.000124002   -0.000254383
     14        7           0.000697296    0.000425962   -0.000421318
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000157024    0.000001549   -0.000043512
     17        6           0.000022948    0.000078057    0.000275766
     18        6          -0.000024785    0.000187775   -0.000185298
     19        7          -0.000415999   -0.000048019   -0.000497766
     20        6           0.000558134   -0.000108499    0.000122596
     21        7          -0.000270505   -0.000249578    0.000277080
     22        1          -0.000038638   -0.000038741    0.000069062
     23        1          -0.000027426   -0.000015109   -0.000010378
     24        1          -0.000019056   -0.000004154    0.000019657
     25        1           0.000038195    0.000060887   -0.000042456
     26        1          -0.000054704    0.000021284    0.000094839
     27        1           0.000190777   -0.000265240   -0.000224862
     28        1          -0.000045659   -0.000030675   -0.000054057
     29        1          -0.000125269   -0.000021656    0.000158147
     30        1          -0.000001641   -0.000024193   -0.000008519
     31        1           0.000043679    0.000001557   -0.000017326
     32        1           0.000014190    0.000018706    0.000005446
     33        1           0.000000958   -0.000066531   -0.000053661
     34        1           0.000054462   -0.000027399    0.000108880
     35        1          -0.000033444    0.000291638   -0.000157734
     36        1           0.000014090    0.000001224   -0.000053488
     37        1          -0.000058377    0.000099350    0.000031649
     38        1           0.000021978    0.000050508   -0.000009573
     39        1           0.000018092   -0.000028256    0.000039249
     40        1          -0.000026353    0.000007330    0.000066283
     41        1          -0.000086228    0.000002633    0.000079509
     42        1           0.000002073   -0.000089279    0.000018932
     43        1          -0.000002321   -0.000074418   -0.000054579
     44        1           0.000044084    0.000071472    0.000033555
     45        1          -0.000137278    0.000130390   -0.000022978
     46        8          -0.001399221    0.000176733   -0.001396056
     47        1           0.000289762   -0.000230637    0.000464071
     48        1           0.000048630    0.000504866   -0.000572855
     49       42           0.001718929    0.000176055    0.001751018
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001751018 RMS     0.000399570

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001837266 RMS     0.000219785
 Search for a local minimum.
 Step number  13 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13
 DE= -6.18D-05 DEPred=-6.69D-05 R= 9.23D-01
 TightC=F SS=  1.41D+00  RLast= 1.61D-01 DXNew= 3.0514D+00 4.8450D-01
 Trust test= 9.23D-01 RLast= 1.61D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00130   0.00230   0.00230   0.00230   0.00306
     Eigenvalues ---    0.00470   0.00482   0.00528   0.00721   0.00745
     Eigenvalues ---    0.00838   0.01202   0.01361   0.01392   0.01403
     Eigenvalues ---    0.01484   0.01787   0.01817   0.01840   0.01865
     Eigenvalues ---    0.01880   0.01932   0.01964   0.02082   0.02093
     Eigenvalues ---    0.02147   0.02226   0.02249   0.02339   0.02659
     Eigenvalues ---    0.03587   0.03867   0.03971   0.04107   0.04187
     Eigenvalues ---    0.04476   0.05270   0.05303   0.05326   0.05344
     Eigenvalues ---    0.05355   0.05399   0.05555   0.05563   0.05573
     Eigenvalues ---    0.06777   0.09378   0.09465   0.09489   0.10435
     Eigenvalues ---    0.12397   0.12852   0.12926   0.12962   0.14383
     Eigenvalues ---    0.14617   0.14706   0.15790   0.15893   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16005   0.16008   0.16013   0.16025   0.16059
     Eigenvalues ---    0.16085   0.17252   0.19778   0.20558   0.21418
     Eigenvalues ---    0.22052   0.22774   0.22818   0.23187   0.23477
     Eigenvalues ---    0.23719   0.23997   0.24517   0.24925   0.25220
     Eigenvalues ---    0.26374   0.27383   0.27436   0.28029   0.31839
     Eigenvalues ---    0.32080   0.32213   0.33717   0.33726   0.33763
     Eigenvalues ---    0.33785   0.33841   0.33908   0.34020   0.34026
     Eigenvalues ---    0.34091   0.34098   0.34113   0.34207   0.34239
     Eigenvalues ---    0.34262   0.34392   0.35769   0.36066   0.36196
     Eigenvalues ---    0.36319   0.36362   0.36398   0.39165   0.40254
     Eigenvalues ---    0.41595   0.42825   0.42883   0.43068   0.45288
     Eigenvalues ---    0.45424   0.45506   0.45571   0.45585   0.46221
     Eigenvalues ---    0.49485   0.49792   0.51047   0.53140   0.54237
     Eigenvalues ---    0.54463   0.55095   0.586901000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-3.05041222D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.23170    0.09513   -1.01064    0.37230    0.31152
 Iteration  1 RMS(Cart)=  0.01294067 RMS(Int)=  0.00010882
 Iteration  2 RMS(Cart)=  0.00013375 RMS(Int)=  0.00009983
 New curvilinear step failed, DQL= 8.22D-06 SP=-2.36D-03.
 ITry= 1 IFail=1 DXMaxC= 5.90D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01255882 RMS(Int)=  0.00010789
 Iteration  2 RMS(Cart)=  0.00012947 RMS(Int)=  0.00009969
 New curvilinear step failed, DQL= 7.56D-06 SP=-2.67D-03.
 ITry= 2 IFail=1 DXMaxC= 5.73D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01228752 RMS(Int)=  0.00010752
 Iteration  2 RMS(Cart)=  0.00012716 RMS(Int)=  0.00009951
 New curvilinear step failed, DQL= 6.47D-06 SP=-3.26D-03.
 ITry= 3 IFail=1 DXMaxC= 5.96D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01213419 RMS(Int)=  0.00010771
 Iteration  2 RMS(Cart)=  0.00012675 RMS(Int)=  0.00009929
 New curvilinear step failed, DQL= 5.05D-06 SP=-4.40D-03.
 ITry= 4 IFail=1 DXMaxC= 6.20D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01210330 RMS(Int)=  0.00010842
 Iteration  2 RMS(Cart)=  0.00012809 RMS(Int)=  0.00009904
 New curvilinear step failed, DQL= 3.42D-06 SP=-6.88D-03.
 ITry= 5 IFail=1 DXMaxC= 6.43D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01219582 RMS(Int)=  0.00010965
 Iteration  2 RMS(Cart)=  0.00013107 RMS(Int)=  0.00009875
 New curvilinear step failed, DQL= 1.75D-06 SP=-1.43D-02.
 ITry= 6 IFail=1 DXMaxC= 6.66D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01240906 RMS(Int)=  0.00011140
 Iteration  2 RMS(Cart)=  0.00013538 RMS(Int)=  0.00009841
 New curvilinear step failed, DQL= 2.13D-07 SP=-1.25D-01.
 ITry= 7 IFail=1 DXMaxC= 6.90D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01273702 RMS(Int)=  0.00011368
 Iteration  2 RMS(Cart)=  0.00014081 RMS(Int)=  0.00009803
 New curvilinear step failed, DQL= 1.19D-07 SP=-2.38D-01.
 ITry= 8 IFail=1 DXMaxC= 7.13D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01317125 RMS(Int)=  0.00011650
 Iteration  2 RMS(Cart)=  0.00014743 RMS(Int)=  0.00009760
 New curvilinear step failed, DQL= 1.28D-07 SP=-2.39D-01.
 ITry= 9 IFail=1 DXMaxC= 7.36D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01370173 RMS(Int)=  0.00011990
 Iteration  2 RMS(Cart)=  0.00015519 RMS(Int)=  0.00009713
 New curvilinear step failed, DQL= 1.40D-07 SP=-2.38D-01.
 ITry=10 IFail=1 DXMaxC= 7.60D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00259480 RMS(Int)=  0.00388646 XScale=  4.99844741
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00259506 RMS(Int)=  0.00291407 XScale=  2.49816095
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00259614 RMS(Int)=  0.00194161 XScale=  1.66493500
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00259889 RMS(Int)=  0.00097093 XScale=  1.24858085
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00260685 RMS(Int)=  0.00009339 XScale=  0.99926941
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00004504 RMS(Int)=  0.00009193 XScale=  1.00013157
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000012 RMS(Int)=  0.00009193 XScale=  1.00014045
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000988 RMS(Int)=  0.00001298 XScale=  5.07012997
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00013   0.00008   0.00000   0.00013  -6.39510
    Y1       -5.00425  -0.00019   0.00007   0.00000   0.00013  -5.00412
    Z1        5.81251   0.00009  -0.00001   0.00000  -0.00001   5.81250
    X8       -3.86641   0.00017  -0.00002   0.00000  -0.00004  -3.86645
    Y8        7.95291   0.00001  -0.00004   0.00000  -0.00008   7.95283
    Z8        5.10348  -0.00007   0.00000   0.00000   0.00001   5.10348
   X15        9.87685   0.00010  -0.00006   0.00000  -0.00009   9.87676
   Y15        0.52825   0.00005  -0.00003   0.00000  -0.00005   0.52820
   Z15        4.60240   0.00014   0.00000   0.00000   0.00001   4.60240
    R1        2.93645   0.00002   0.00000  -0.00005  -0.00006   2.93639
    R2        2.06906   0.00007  -0.00002   0.00015   0.00013   2.06919
    R3        2.07154  -0.00002   0.00003  -0.00005  -0.00003   2.07151
    R4        2.07367   0.00000   0.00007  -0.00008  -0.00001   2.07366
    R5        2.83983  -0.00002  -0.00006  -0.00007  -0.00003   2.83980
    R6        2.07002   0.00001   0.00005   0.00003   0.00008   2.07010
    R7        2.07605  -0.00002   0.00002  -0.00012  -0.00010   2.07595
    R8        2.61102   0.00052   0.00041   0.00041   0.00087   2.61190
    R9        2.65551  -0.00049  -0.00020  -0.00029  -0.00048   2.65502
   R10        2.67101   0.00019   0.00085  -0.00014   0.00078   2.67179
   R11        2.03788  -0.00022  -0.00039   0.00002  -0.00038   2.03750
   R12        2.57999  -0.00028  -0.00089   0.00007  -0.00079   2.57920
   R13        1.91704  -0.00001  -0.00008   0.00009   0.00002   1.91705
   R14        2.56305  -0.00009   0.00011  -0.00026  -0.00013   2.56292
   R15        2.03705  -0.00012  -0.00013  -0.00005  -0.00018   2.03687
   R16        3.96569   0.00097   0.00403   0.00048   0.00462   3.97030
   R17        2.93683   0.00005   0.00018  -0.00003   0.00014   2.93697
   R18        2.07158   0.00002   0.00006  -0.00001   0.00004   2.07162
   R19        2.06965  -0.00004  -0.00003  -0.00003  -0.00006   2.06959
   R20        2.07328   0.00002   0.00005  -0.00002   0.00003   2.07331
   R21        2.83871   0.00024   0.00031   0.00023   0.00055   2.83926
   R22        2.07007   0.00003   0.00010   0.00002   0.00012   2.07019
   R23        2.07555  -0.00004  -0.00011  -0.00002  -0.00013   2.07542
   R24        2.61182   0.00076   0.00074   0.00039   0.00121   2.61303
   R25        2.65312  -0.00065  -0.00026  -0.00070  -0.00099   2.65214
   R26        2.67031   0.00044   0.00122   0.00000   0.00126   2.67157
   R27        2.03719  -0.00012  -0.00018   0.00008  -0.00010   2.03709
   R28        2.58182   0.00014  -0.00039   0.00035  -0.00009   2.58173
   R29        1.91700  -0.00001  -0.00004   0.00002  -0.00003   1.91698
   R30        2.56305  -0.00026   0.00018  -0.00045  -0.00026   2.56279
   R31        2.03675  -0.00006   0.00003  -0.00022  -0.00018   2.03657
   R32        3.98183   0.00051   0.00156   0.00042   0.00201   3.98384
   R33        2.91596  -0.00002  -0.00045   0.00011  -0.00034   2.91562
   R34        2.07309   0.00004   0.00005   0.00004   0.00009   2.07318
   R35        2.07315   0.00002   0.00016  -0.00002   0.00014   2.07329
   R36        2.06801   0.00002  -0.00003   0.00006   0.00003   2.06805
   R37        2.84472  -0.00001  -0.00009   0.00012   0.00006   2.84477
   R38        2.07823  -0.00003  -0.00005  -0.00002  -0.00007   2.07816
   R39        2.07849  -0.00006   0.00004  -0.00012  -0.00009   2.07841
   R40        2.61596  -0.00005  -0.00037   0.00018  -0.00012   2.61583
   R41        2.65112   0.00029   0.00019   0.00048   0.00066   2.65177
   R42        2.68071  -0.00025   0.00025  -0.00002   0.00028   2.68099
   R43        2.03724  -0.00006  -0.00005  -0.00004  -0.00009   2.03715
   R44        2.58492  -0.00034  -0.00008  -0.00049  -0.00059   2.58432
   R45        1.91755   0.00001  -0.00001   0.00001   0.00000   1.91755
   R46        2.55763   0.00011  -0.00064   0.00023  -0.00042   2.55721
   R47        2.03738   0.00001   0.00000   0.00002   0.00002   2.03740
   R48        3.99691  -0.00022  -0.00122  -0.00003  -0.00121   3.99570
   R49        1.84950  -0.00019  -0.00034  -0.00008  -0.00041   1.84908
   R50        1.84763   0.00068   0.00104   0.00019   0.00123   1.84886
   R51        4.08969   0.00184   0.00915   0.00195   0.01111   4.10079
    A1        1.91484   0.00004  -0.00003   0.00018   0.00015   1.91499
    A2        1.94028  -0.00002  -0.00010  -0.00009  -0.00019   1.94009
    A3        1.95282   0.00002   0.00022  -0.00006   0.00016   1.95298
    A4        1.88644  -0.00001   0.00000  -0.00001  -0.00001   1.88643
    A5        1.87814  -0.00004  -0.00020  -0.00003  -0.00023   1.87790
    A6        1.88905   0.00001   0.00011   0.00000   0.00011   1.88916
    A7        1.97109  -0.00024  -0.00042  -0.00049  -0.00069   1.97041
    A8        1.90948   0.00004  -0.00005  -0.00021  -0.00030   1.90918
    A9        1.91402   0.00004  -0.00006   0.00027   0.00013   1.91415
   A10        1.89223   0.00001  -0.00053  -0.00010  -0.00070   1.89153
   A11        1.91670   0.00016   0.00080   0.00047   0.00120   1.91790
   A12        1.85668  -0.00001   0.00029   0.00009   0.00041   1.85708
   A13        2.29764   0.00009   0.00024  -0.00010   0.00020   2.29784
   A14        2.15326   0.00007   0.00002   0.00001   0.00005   2.15331
   A15        1.83143  -0.00017  -0.00043   0.00001  -0.00046   1.83097
   A16        1.91449   0.00007   0.00003   0.00031   0.00040   1.91489
   A17        2.23247   0.00010   0.00031   0.00035   0.00067   2.23314
   A18        2.13622  -0.00017  -0.00043  -0.00066  -0.00107   2.13515
   A19        1.91233   0.00014   0.00064  -0.00049   0.00017   1.91249
   A20        2.18369  -0.00010  -0.00023   0.00011  -0.00013   2.18356
   A21        2.18714  -0.00004  -0.00039   0.00037  -0.00003   2.18711
   A22        1.90820   0.00034   0.00019   0.00083   0.00107   1.90927
   A23        2.17879  -0.00031  -0.00014  -0.00073  -0.00089   2.17790
   A24        2.19618  -0.00003  -0.00006  -0.00010  -0.00017   2.19602
   A25        1.85824  -0.00038  -0.00043  -0.00065  -0.00113   1.85711
   A26        2.22696  -0.00062  -0.00562  -0.00044  -0.00602   2.22095
   A27        2.19642   0.00099   0.00532   0.00096   0.00624   2.20266
   A28        1.93864  -0.00001  -0.00022   0.00013  -0.00009   1.93856
   A29        1.91704   0.00000   0.00002  -0.00007  -0.00005   1.91699
   A30        1.95124  -0.00001   0.00032  -0.00025   0.00007   1.95131
   A31        1.88588   0.00002   0.00010   0.00013   0.00022   1.88610
   A32        1.88947   0.00001   0.00020  -0.00008   0.00012   1.88959
   A33        1.87938  -0.00001  -0.00043   0.00016  -0.00027   1.87911
   A34        1.96052   0.00017   0.00091   0.00031   0.00126   1.96178
   A35        1.90942  -0.00006  -0.00027  -0.00012  -0.00037   1.90905
   A36        1.91604  -0.00007  -0.00020  -0.00015  -0.00038   1.91566
   A37        1.89674  -0.00010  -0.00143   0.00013  -0.00131   1.89543
   A38        1.92093  -0.00002   0.00080  -0.00033   0.00046   1.92139
   A39        1.85719   0.00007   0.00012   0.00015   0.00027   1.85746
   A40        2.29566   0.00007  -0.00080   0.00007  -0.00061   2.29505
   A41        2.15446   0.00002   0.00096   0.00003   0.00086   2.15532
   A42        1.83062  -0.00010  -0.00012  -0.00012  -0.00023   1.83040
   A43        1.91640  -0.00004  -0.00016   0.00030   0.00009   1.91650
   A44        2.23453  -0.00014  -0.00074  -0.00003  -0.00076   2.23377
   A45        2.13177   0.00018   0.00081  -0.00017   0.00065   2.13242
   A46        1.91235   0.00013   0.00035  -0.00016   0.00020   1.91255
   A47        2.18298  -0.00004   0.00011   0.00005   0.00016   2.18313
   A48        2.18786  -0.00009  -0.00047   0.00011  -0.00036   2.18750
   A49        1.90904   0.00032   0.00037   0.00049   0.00090   1.90994
   A50        2.17676  -0.00026  -0.00018  -0.00046  -0.00066   2.17610
   A51        2.19739  -0.00006  -0.00020  -0.00003  -0.00024   2.19715
   A52        1.85634  -0.00030  -0.00046  -0.00051  -0.00100   1.85535
   A53        2.19949  -0.00003  -0.00195  -0.00032  -0.00203   2.19746
   A54        2.22570   0.00033   0.00222   0.00080   0.00281   2.22852
   A55        1.94628  -0.00003   0.00003  -0.00010  -0.00007   1.94621
   A56        1.94716   0.00001   0.00018   0.00019   0.00037   1.94753
   A57        1.91588   0.00009   0.00035   0.00018   0.00053   1.91642
   A58        1.89786   0.00002  -0.00014   0.00003  -0.00011   1.89775
   A59        1.87731  -0.00003  -0.00004  -0.00013  -0.00018   1.87713
   A60        1.87670  -0.00006  -0.00040  -0.00018  -0.00058   1.87612
   A61        1.97514  -0.00026  -0.00066   0.00006  -0.00051   1.97462
   A62        1.91044   0.00003  -0.00014   0.00005  -0.00010   1.91034
   A63        1.90862   0.00007   0.00046   0.00003   0.00045   1.90907
   A64        1.90703   0.00008  -0.00025  -0.00003  -0.00030   1.90673
   A65        1.90387   0.00011   0.00030  -0.00002   0.00025   1.90412
   A66        1.85487  -0.00002   0.00036  -0.00010   0.00027   1.85513
   A67        2.30236  -0.00015   0.00038   0.00016   0.00064   2.30300
   A68        2.14888   0.00022  -0.00042  -0.00004  -0.00055   2.14833
   A69        1.83188  -0.00007   0.00004  -0.00012  -0.00008   1.83180
   A70        1.91281   0.00003  -0.00008  -0.00004  -0.00015   1.91266
   A71        2.24034   0.00002   0.00024   0.00011   0.00036   2.24070
   A72        2.13004  -0.00004  -0.00016  -0.00006  -0.00021   2.12983
   A73        1.91271  -0.00002  -0.00016   0.00005  -0.00010   1.91260
   A74        2.18616  -0.00005   0.00005  -0.00025  -0.00021   2.18595
   A75        2.18428   0.00007   0.00013   0.00019   0.00031   2.18460
   A76        1.91104   0.00002   0.00016   0.00009   0.00027   1.91131
   A77        2.17191   0.00015   0.00018   0.00076   0.00093   2.17284
   A78        2.20019  -0.00017  -0.00035  -0.00084  -0.00119   2.19900
   A79        1.85634   0.00004   0.00003   0.00002   0.00006   1.85640
   A80        2.17683   0.00000  -0.00383   0.00219  -0.00145   2.17538
   A81        2.24999  -0.00005   0.00370  -0.00222   0.00140   2.25139
   A82        1.93841   0.00020   0.00069   0.00046   0.00146   1.93987
   A83        2.21889  -0.00083  -0.00401  -0.00397  -0.00768   2.21121
   A84        2.12475   0.00062   0.00243   0.00280   0.00554   2.13029
   A85        1.86320   0.00031   0.00922   0.00380   0.01360   1.87680
   A86        1.85849  -0.00002   0.00042  -0.00084  -0.00030   1.85818
   A87        1.96483  -0.00036  -0.00191  -0.00993  -0.01153   1.95330
   A88        1.79628   0.00012  -0.00225   0.00303   0.00063   1.79691
   A89        1.79191  -0.00024  -0.00320  -0.00330  -0.00601   1.78590
   A90        2.16019   0.00027  -0.00139   0.00841   0.00682   2.16701
    D1        3.12302  -0.00005   0.00355  -0.00133   0.00223   3.12525
    D2        1.01382   0.00006   0.00454  -0.00074   0.00378   1.01760
    D3       -1.01635   0.00003   0.00425  -0.00087   0.00339  -1.01296
    D4        1.03741  -0.00005   0.00364  -0.00139   0.00226   1.03967
    D5       -1.07178   0.00006   0.00463  -0.00079   0.00381  -1.06797
    D6       -3.10195   0.00003   0.00433  -0.00093   0.00342  -3.09854
    D7       -1.07697  -0.00006   0.00342  -0.00129   0.00214  -1.07483
    D8        3.09702   0.00005   0.00441  -0.00069   0.00369   3.10071
    D9        1.06685   0.00001   0.00412  -0.00083   0.00330   1.07015
   D10       -1.78304   0.00016  -0.00037   0.00637   0.00594  -1.77710
   D11        1.30711   0.00004  -0.00382   0.00374  -0.00009   1.30702
   D12        0.33594   0.00007  -0.00107   0.00572   0.00464   0.34057
   D13       -2.85710  -0.00006  -0.00452   0.00309  -0.00140  -2.85849
   D14        2.35782   0.00015  -0.00058   0.00602   0.00538   2.36320
   D15       -0.83522   0.00003  -0.00403   0.00339  -0.00065  -0.83587
   D16        3.09292  -0.00014  -0.00460  -0.00034  -0.00480   3.08812
   D17       -0.04533  -0.00023  -0.00523  -0.00266  -0.00786  -0.05319
   D18       -0.00422  -0.00004  -0.00161   0.00193   0.00041  -0.00381
   D19        3.14071  -0.00012  -0.00225  -0.00038  -0.00265   3.13806
   D20       -3.10605   0.00026   0.00597   0.00073   0.00662  -3.09943
   D21        0.04383   0.00008   0.00371   0.00197   0.00566   0.04949
   D22       -0.00423   0.00017   0.00334  -0.00131   0.00197  -0.00226
   D23       -3.13754  -0.00001   0.00108  -0.00007   0.00101  -3.13653
   D24        0.01109  -0.00011  -0.00066  -0.00188  -0.00262   0.00847
   D25       -3.07288   0.00009   0.01163   0.00046   0.01193  -3.06095
   D26       -3.13362  -0.00003  -0.00009   0.00029   0.00024  -3.13338
   D27        0.06560   0.00017   0.01220   0.00263   0.01479   0.08039
   D28        0.01145  -0.00024  -0.00390   0.00019  -0.00371   0.00775
   D29       -3.13543  -0.00016  -0.00210   0.00076  -0.00128  -3.13671
   D30       -3.13845  -0.00006  -0.00163  -0.00106  -0.00274  -3.14119
   D31       -0.00214   0.00002   0.00016  -0.00049  -0.00032  -0.00246
   D32       -0.01363   0.00022   0.00277   0.00101   0.00383  -0.00980
   D33        3.07164  -0.00005  -0.00983  -0.00134  -0.01104   3.06060
   D34        3.13331   0.00013   0.00094   0.00043   0.00137   3.13469
   D35       -0.06460  -0.00013  -0.01166  -0.00191  -0.01349  -0.07810
   D36        0.96212  -0.00025   0.01188  -0.01650  -0.00470   0.95742
   D37        2.87195   0.00000   0.01350  -0.01186   0.00164   2.87359
   D38       -0.99114   0.00003   0.01001  -0.00986   0.00048  -0.99066
   D39       -2.11128   0.00004   0.02679  -0.01367   0.01294  -2.09834
   D40       -0.20146   0.00029   0.02841  -0.00903   0.01929  -0.18217
   D41        2.21864   0.00033   0.02492  -0.00703   0.01813   2.23677
   D42       -1.04490   0.00003   0.00063  -0.00043   0.00018  -1.04472
   D43        1.06300  -0.00002  -0.00077  -0.00014  -0.00090   1.06210
   D44        3.09491  -0.00001  -0.00089  -0.00012  -0.00101   3.09390
   D45       -3.13020   0.00002   0.00063  -0.00063  -0.00001  -3.13021
   D46       -1.02230  -0.00003  -0.00076  -0.00034  -0.00109  -1.02339
   D47        1.00961  -0.00002  -0.00088  -0.00032  -0.00120   1.00841
   D48        1.06779   0.00004   0.00095  -0.00062   0.00032   1.06811
   D49       -3.10750  -0.00002  -0.00045  -0.00033  -0.00077  -3.10827
   D50       -1.07559  -0.00001  -0.00057  -0.00031  -0.00087  -1.07646
   D51        1.66056  -0.00012   0.00404  -0.00296   0.00114   1.66170
   D52       -1.39418  -0.00006   0.00321  -0.00251   0.00074  -1.39344
   D53       -0.45463  -0.00009   0.00478  -0.00310   0.00170  -0.45293
   D54        2.77381  -0.00003   0.00395  -0.00266   0.00129   2.77511
   D55       -2.48201  -0.00010   0.00501  -0.00317   0.00187  -2.48015
   D56        0.74643  -0.00004   0.00417  -0.00272   0.00146   0.74789
   D57       -3.05971   0.00019   0.00148   0.00092   0.00237  -3.05734
   D58        0.04866   0.00012  -0.00215   0.00416   0.00203   0.05069
   D59        0.00692   0.00014   0.00225   0.00054   0.00277   0.00969
   D60        3.11529   0.00007  -0.00138   0.00379   0.00242   3.11771
   D61        3.06944  -0.00009  -0.00040  -0.00071  -0.00109   3.06835
   D62       -0.07316  -0.00008  -0.00028  -0.00179  -0.00205  -0.07521
   D63       -0.00491  -0.00005  -0.00100  -0.00038  -0.00137  -0.00628
   D64        3.13567  -0.00003  -0.00088  -0.00146  -0.00233   3.13334
   D65       -0.00646  -0.00017  -0.00269  -0.00052  -0.00317  -0.00964
   D66        3.07713  -0.00023  -0.00582  -0.00102  -0.00678   3.07035
   D67       -3.11715  -0.00010   0.00071  -0.00353  -0.00282  -3.11997
   D68       -0.03356  -0.00016  -0.00242  -0.00404  -0.00643  -0.03999
   D69        0.00103  -0.00006  -0.00067   0.00007  -0.00059   0.00044
   D70        3.14077   0.00005   0.00015  -0.00061  -0.00047   3.14029
   D71       -3.13955  -0.00008  -0.00079   0.00115   0.00038  -3.13918
   D72        0.00018   0.00004   0.00003   0.00047   0.00049   0.00068
   D73        0.00324   0.00014   0.00202   0.00027   0.00226   0.00550
   D74       -3.07920   0.00022   0.00539   0.00084   0.00617  -3.07303
   D75       -3.13647   0.00003   0.00118   0.00096   0.00214  -3.13432
   D76        0.06428   0.00010   0.00455   0.00153   0.00605   0.07033
   D77       -0.80227   0.00029  -0.00431   0.01271   0.00848  -0.79379
   D78       -2.75538   0.00015  -0.00749   0.01098   0.00347  -2.75190
   D79        1.26760  -0.00010  -0.00319   0.00160  -0.00165   1.26594
   D80        2.26913   0.00019  -0.00822   0.01204   0.00393   2.27306
   D81        0.31603   0.00005  -0.01140   0.01031  -0.00108   0.31495
   D82       -1.94419  -0.00019  -0.00710   0.00093  -0.00620  -1.95039
   D83       -1.05968  -0.00003   0.00012  -0.00160  -0.00147  -1.06115
   D84        3.09197   0.00002   0.00099  -0.00164  -0.00066   3.09131
   D85        1.06649  -0.00001   0.00038  -0.00156  -0.00118   1.06531
   D86        1.06630  -0.00002   0.00009  -0.00150  -0.00141   1.06489
   D87       -1.06524   0.00004   0.00096  -0.00154  -0.00059  -1.06583
   D88       -3.09072   0.00000   0.00035  -0.00146  -0.00111  -3.09183
   D89       -3.13838  -0.00003  -0.00007  -0.00149  -0.00155  -3.13993
   D90        1.01327   0.00003   0.00080  -0.00153  -0.00074   1.01253
   D91       -1.01221  -0.00001   0.00019  -0.00145  -0.00126  -1.01347
   D92       -0.02771  -0.00004  -0.00159  -0.01250  -0.01412  -0.04184
   D93        3.09973  -0.00002  -0.00046  -0.01173  -0.01223   3.08750
   D94        2.10573  -0.00012  -0.00240  -0.01242  -0.01482   2.09091
   D95       -1.05001  -0.00010  -0.00127  -0.01165  -0.01293  -1.06293
   D96       -2.15654  -0.00004  -0.00195  -0.01257  -0.01453  -2.17107
   D97        0.97091  -0.00002  -0.00082  -0.01180  -0.01264   0.95827
   D98        3.12962   0.00012   0.00291   0.00128   0.00415   3.13378
   D99       -0.00933  -0.00001   0.00099  -0.00125  -0.00028  -0.00961
   D100       0.00030   0.00011   0.00195   0.00061   0.00252   0.00281
   D101      -3.13866  -0.00003   0.00002  -0.00191  -0.00192  -3.14058
   D102      -3.13125  -0.00008  -0.00232  -0.00096  -0.00323  -3.13448
   D103       0.00122  -0.00007  -0.00123  -0.00156  -0.00278  -0.00156
   D104      -0.00055  -0.00007  -0.00144  -0.00036  -0.00176  -0.00232
   D105       3.13192  -0.00006  -0.00035  -0.00097  -0.00132   3.13060
   D106       0.00007  -0.00011  -0.00176  -0.00065  -0.00238  -0.00231
   D107      -3.13553  -0.00009  -0.00356   0.00100  -0.00262  -3.13815
   D108       3.13922   0.00002   0.00002   0.00169   0.00172   3.14094
   D109       0.00362   0.00004  -0.00178   0.00334   0.00149   0.00510
   D110       0.00062   0.00000   0.00038  -0.00003   0.00032   0.00095
   D111       3.13320  -0.00002   0.00029  -0.00010   0.00013   3.13333
   D112      -3.13186   0.00000  -0.00071   0.00057  -0.00012  -3.13198
   D113       0.00072  -0.00002  -0.00080   0.00051  -0.00031   0.00041
   D114      -0.00042   0.00006   0.00083   0.00041   0.00123   0.00081
   D115       3.13484   0.00005   0.00292  -0.00131   0.00147   3.13631
   D116      -3.13282   0.00008   0.00092   0.00046   0.00141  -3.13140
   D117       0.00245   0.00006   0.00301  -0.00126   0.00165   0.00410
   D118      -1.12920  -0.00018   0.00066  -0.00324  -0.00301  -1.13221
   D119       0.82739   0.00020   0.01021   0.00190   0.01220   0.83959
   D120       2.83612   0.00013   0.00361   0.00483   0.00860   2.84471
   D121       2.01979  -0.00016  -0.00168  -0.00122  -0.00330   2.01649
   D122      -2.30681   0.00022   0.00787   0.00392   0.01191  -2.29490
   D123      -0.29808   0.00015   0.00126   0.00685   0.00831  -0.28977
   D124      -0.83641   0.00004   0.01395  -0.00075   0.01309  -0.82332
   D125      -2.83342  -0.00003   0.00462   0.00098   0.00555  -2.82788
   D126       1.43892  -0.00013   0.01080  -0.00499   0.00597   1.44490
   D127       2.36129   0.00023   0.01122   0.01651   0.02763   2.38891
   D128       0.36427   0.00016   0.00190   0.01824   0.02009   0.38436
   D129      -1.64657   0.00005   0.00808   0.01227   0.02051  -1.62605
         Item               Value     Threshold  Converged?
 Maximum Force            0.001837     0.000450     NO 
 RMS     Force            0.000222     0.000300     YES
 Maximum Displacement     0.059067     0.001800     NO 
 RMS     Displacement     0.013004     0.001200     NO 
 Predicted change in Energy=-3.055747D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384143   -2.648066    3.075843
      2          6           0       -3.333770   -3.061344    1.578785
      3          6           0       -2.085135   -2.594489    0.885067
      4          6           0       -1.851721   -1.535999    0.027470
      5          7           0       -0.827363   -3.191801    1.072658
      6          6           0        0.112764   -2.514406    0.351460
      7          7           0       -0.477484   -1.481921   -0.300435
      8          6           0       -2.046038    4.208457    2.700648
      9          6           0       -2.071100    4.409292    1.159704
     10          6           0       -1.067241    3.543126    0.452988
     11          6           0       -1.188097    2.302957   -0.146501
     12          7           0        0.298660    3.853681    0.366134
     13          6           0        0.961852    2.832617   -0.253610
     14          7           0        0.080502    1.855298   -0.581129
     15          6           0        5.226558    0.279511    2.435488
     16          6           0        5.682510   -0.205906    1.043741
     17          6           0        4.557105   -0.285663    0.047097
     18          6           0        3.198666   -0.046803    0.164174
     19          7           0        4.747750   -0.641191   -1.296922
     20          6           0        3.547578   -0.617268   -1.952091
     21          7           0        2.568959   -0.257254   -1.089595
     22          1           0       -4.319293   -2.998750    3.524693
     23          1           0       -3.340900   -1.558394    3.187182
     24          1           0       -2.556725   -3.085006    3.649089
     25          1           0       -4.198258   -2.638444    1.055501
     26          1           0       -3.422899   -4.152925    1.493270
     27          1           0       -2.566105   -0.829289   -0.363336
     28          1           0       -0.648547   -4.006117    1.650622
     29          1           0        1.159854   -2.767515    0.314961
     30          1           0       -2.270124    3.168752    2.966304
     31          1           0       -2.799370    4.849149    3.171207
     32          1           0       -1.070970    4.470561    3.129928
     33          1           0       -3.069592    4.169575    0.778049
     34          1           0       -1.892511    5.466110    0.920064
     35          1           0       -2.078507    1.706801   -0.264035
     36          1           0        0.725558    4.707241    0.709998
     37          1           0        2.021785    2.818552   -0.448019
     38          1           0        4.795486    1.287266    2.388706
     39          1           0        4.487164   -0.399830    2.877651
     40          1           0        6.084396    0.318669    3.113876
     41          1           0        6.154689   -1.194681    1.137255
     42          1           0        6.458271    0.471134    0.657126
     43          1           0        2.644594    0.252177    1.039234
     44          1           0        5.640314   -0.872724   -1.720457
     45          1           0        3.418366   -0.844009   -2.998176
     46          8           0       -0.379155    0.178733   -3.424420
     47          1           0       -0.607955   -0.548189   -4.038163
     48          1           0       -0.544043    1.051716   -3.834214
     49         42           0        0.499084   -0.019346   -1.449942
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553872   0.000000
     3  C    2.547506   1.502760   0.000000
     4  C    3.588536   2.632437   1.382156   0.000000
     5  N    3.293254   2.560324   1.404978   2.209844   0.000000
     6  C    4.434917   3.699198   2.263164   2.218435   1.364855
     7  N    4.605194   3.766221   2.286431   1.413851   2.220696
     8  C    6.995942   7.467719   7.041160   6.338960   7.674591
     9  C    7.429803   7.588172   7.009177   6.056118   7.702667
    10  C    7.111840   7.072736   6.236435   5.156936   6.767628
    11  C    6.302281   6.029614   5.084662   3.899775   5.639933
    12  N    7.948476   7.904596   6.894248   5.812699   7.169792
    13  C    7.746664   7.519894   6.327258   5.203845   6.422919
    14  N    6.757033   6.363635   5.161426   3.950287   5.388176
    15  C    9.117287   9.229001   8.007779   7.693936   7.110364
    16  C    9.607173   9.472756   8.128150   7.717939   7.162043
    17  C    8.821432   8.503904   7.081823   6.529684   6.204023
    18  C    7.653610   7.332210   5.910071   5.267143   5.188956
    19  N    9.448613   8.912788   7.434027   6.790265   6.572853
    20  C    8.800739   8.111322   6.609563   5.823672   5.909097
    21  N    7.648939   7.058710   5.569789   4.735550   4.982159
    22  H    1.094966   2.182138   3.481739   4.523176   4.271220
    23  H    1.096198   2.201329   2.819604   3.493127   3.668392
    24  H    1.097336   2.211451   2.846545   4.001572   3.104851
    25  H    2.178223   1.095449   2.120441   2.788991   3.416055
    26  H    2.184179   1.098547   2.142019   3.386071   2.799550
    27  H    3.975562   3.056668   2.214898   1.078199   3.266002
    28  H    3.370318   2.847487   2.154659   3.191196   1.014459
    29  H    5.318330   4.677204   3.299229   3.266323   2.168675
    30  H    5.923547   6.470753   6.130311   5.562957   6.791472
    31  H    7.520591   8.086859   7.819482   7.179918   8.541054
    32  H    7.485222   8.015978   7.482170   6.805408   7.937475
    33  H    7.201321   7.279914   6.836166   5.882189   7.700925
    34  H    8.527145   8.673443   8.062976   7.058889   8.724520
    35  H    5.641306   5.263732   4.452142   3.263764   5.229571
    36  H    8.751423   8.808169   7.825976   6.788686   8.058409
    37  H    8.457279   8.207501   6.924227   5.847414   6.823082
    38  H    9.103039   9.254792   8.041883   7.598132   7.308245
    39  H    8.188486   8.362877   7.209856   7.042433   6.268756
    40  H    9.922509  10.123381   8.955184   8.714795   8.016383
    41  H    9.841736   9.680405   8.361684   8.090162   7.262349
    42  H   10.604372  10.450451   9.079636   8.572107   8.165184
    43  H    6.993200   6.856484   5.522464   4.943489   4.890459
    44  H   10.372905   9.808631   8.332815   7.721772   7.416903
    45  H    9.296368   8.453194   6.959331   6.116142   6.333248
    46  O    7.698972   6.652812   5.401186   4.126051   5.637828
    47  H    7.919961   6.730239   5.532413   4.364870   5.758239
    48  H    8.336872   7.348496   6.159658   4.828963   6.493466
    49  Mo   6.517081   5.754799   4.331491   3.163742   4.264674
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.356240   0.000000
     8  C    7.441506   6.621727   0.000000
     9  C    7.304801   6.275189   1.554178   0.000000
    10  C    6.172230   5.115326   2.540214   1.502472   0.000000
    11  C    5.014698   3.854084   3.531749   2.631067   1.382755
    12  N    6.370817   5.432804   3.327677   2.560121   1.403451
    13  C    5.447726   4.548529   4.434860   3.698940   2.263034
    14  N    4.468230   3.395168   4.563945   3.766003   2.288116
    15  C    6.188702   6.566887   8.270283   8.481658   7.361617
    16  C    6.068813   6.432771   9.053309   9.023966   7.743602
    17  C    4.981174   5.186414   8.416647   8.198390   6.815984
    18  C    3.955620   3.973600   7.214421   6.972682   5.582918
    19  N    5.263952   5.385432   9.255010   8.833974   7.374606
    20  C    4.550102   4.435844   8.730644   8.155925   6.662570
    21  N    3.633768   3.376891   7.456991   6.954577   5.481278
    22  H    5.472396   5.629553   7.602011   8.094852   7.925109
    23  H    4.569800   4.513144   5.930426   6.429334   6.218589
    24  H    4.280901   4.742559   7.372581   7.911850   7.507714
    25  H    4.369894   4.125563   7.363329   7.362489   6.955437
    26  H    4.060713   4.362008   8.559569   8.674686   8.115449
    27  H    3.244518   2.189115   5.919236   5.477902   4.693718
    28  H    2.119580   3.194911   8.398498   8.548904   7.655110
    29  H    1.077865   2.170792   8.039492   7.915757   6.693519
    30  H    6.694315   5.959354   1.096255   2.200534   2.811377
    31  H    8.405560   7.584583   1.095180   2.184031   3.477740
    32  H    7.609920   6.895771   1.097150   2.210384   2.833048
    33  H    7.415185   6.310432   2.178430   1.095496   2.123090
    34  H    8.248217   7.194932   2.185347   1.098265   2.144084
    35  H    4.795737   3.568269   3.879264   3.054594   2.215597
    36  H    7.256463   6.385453   3.448655   2.848211   2.152986
    37  H    5.720487   4.976162   5.328520   4.676209   3.298318
    38  H    6.366393   6.534836   7.445611   7.642479   6.573239
    39  H    5.476171   5.993236   7.996898   8.312029   7.230305
    40  H    7.163634   7.613010   9.022482   9.330815   8.283923
    41  H    6.234100   6.792288   9.944347   9.953322   8.664371
    42  H    7.019426   7.268840   9.511406   9.408074   8.130938
    43  H    3.812765   3.814338   6.357238   6.287598   4.995173
    44  H    6.127134   6.309916  10.219814   9.780640   8.319549
    45  H    4.993725   4.781462   9.373565   8.661372   7.160877
    46  O    4.663931   3.539311   7.518885   6.463319   5.179468
    47  H    4.863562   3.854800   8.372893   7.330432   6.092638
    48  H    5.537914   4.348716   7.411169   6.208416   4.986076
    49  Mo   3.101551   2.100994   6.448207   5.747080   4.331943
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208616   0.000000
    13  C    2.216820   1.366191   0.000000
    14  N    1.413734   2.222259   1.356171   0.000000
    15  C    7.204776   6.429704   5.651311   6.169682   0.000000
    16  C    7.410554   6.776816   5.761975   6.186377   1.542881
    17  C    6.304425   5.947294   4.768641   5.001835   2.544012
    18  C    4.986139   4.864627   3.670005   3.727789   3.062302
    19  N    6.725009   6.539421   5.242982   5.341163   3.873994
    20  C    5.849315   5.993247   4.633845   4.473671   4.782680
    21  N    4.643229   4.916624   3.581755   3.303609   4.447152
    22  H    7.168692   8.846343   8.727594   7.731607  10.151681
    23  H    5.536970   7.106002   7.045119   6.128577   8.794559
    24  H    6.731255   8.190018   7.913893   7.018285   8.565763
    25  H    5.909596   7.927496   7.633676   6.417169   9.962227
    26  H    7.025781   8.900909   8.430624   7.257802   9.764597
    27  H    3.428832   5.537978   5.086066   3.776104   8.353948
    28  H    6.582187   8.020195   7.279270   6.314144   7.314334
    29  H    5.606738   6.677163   5.632402   4.830981   5.506276
    30  H    3.407336   3.718691   4.574549   4.453637   8.051690
    31  H    4.481794   4.296182   5.471980   5.597931   9.264901
    32  H    3.930294   3.145630   4.273588   4.683742   7.596447
    33  H    2.806970   3.408018   4.370849   4.138397   9.311595
    34  H    3.411641   2.776328   4.057116   4.379991   8.937475
    35  H    1.077983   3.264526   3.242122   2.187217   7.917610
    36  H    3.190023   1.014421   2.120988   3.196355   6.545312
    37  H    3.264979   2.168754   1.077706   2.171211   5.003190
    38  H    6.577398   5.558662   4.905781   5.601219   1.097079
    39  H    6.975611   6.476391   5.716759   6.038827   1.097140
    40  H    8.213198   7.315815   6.625735   7.215334   1.094363
    41  H    8.233955   7.770049   6.717082   7.010776   2.172574
    42  H    7.903692   7.033286   6.051171   6.642675   2.171729
    43  H    4.505684   4.350552   3.340918   3.430764   2.935441
    44  H    7.693470   7.431422   6.145665   6.296959   4.332518
    45  H    6.265376   6.566538   5.204294   4.926429   5.835799
    46  O    3.988918   5.322872   4.346888   3.332635   8.110036
    47  H    4.859077   6.292554   5.311966   4.266357   8.754129
    48  H    3.947104   5.118991   4.273178   3.408571   8.556009
    49  Mo   3.152559   4.282364   3.127148   2.108160   6.126572
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505390   0.000000
    18  C    2.639779   1.384239   0.000000
    19  N    2.557724   1.403258   2.210828   0.000000
    20  C    3.701643   2.264036   2.219402   1.367564   0.000000
    21  N    3.774647   2.290327   1.418717   2.222053   1.353220
    22  H   10.676664   9.911859   8.747958  10.536475   9.876956
    23  H    9.372592   8.594094   7.361345   9.293799   8.645748
    24  H    9.108351   8.450873   7.382401   9.153721   8.644389
    25  H   10.175803   9.121888   7.888317   9.463296   8.551534
    26  H    9.934259   8.984853   7.903914   9.320780   8.541600
    27  H    8.390955   7.155704   5.841501   7.375597   6.320301
    28  H    7.408927   6.596354   5.717232   7.009334   6.486239
    29  H    5.248560   4.215763   3.403199   4.471288   3.932469
    30  H    8.850364   8.189371   6.935372   9.052144   8.507068
    31  H   10.100593   9.499688   8.305963  10.347319   9.819044
    32  H    8.475318   7.987537   6.887095   8.921015   8.546573
    33  H    9.788499   8.862840   7.579297   9.410622   8.611298
    34  H    9.464038   8.685765   7.542126   9.290168   8.651666
    35  H    8.099513   6.935276   5.577369   7.292304   6.316934
    36  H    6.987258   6.328450   5.386568   6.986521   6.587936
    37  H    4.977309   4.038458   3.157545   4.485682   4.049091
    38  H    2.196658   2.830912   3.046000   4.159937   4.901738
    39  H    2.197654   2.833719   3.024535   4.189656   4.925089
    40  H    2.173051   3.478933   4.142675   4.707770   5.742425
    41  H    1.099716   2.137062   3.317015   2.865492   4.083441
    42  H    1.099845   2.135254   3.337108   2.825147   4.057680
    43  H    3.072262   2.220654   1.078014   3.267873   3.243353
    44  H    2.843803   2.154583   3.193059   1.014722   2.120957
    45  H    4.676603   3.298812   3.268679   2.168562   1.078147
    46  O    7.540305   6.052583   5.072443   5.611032   4.268560
    47  H    8.094001   6.590607   5.692221   6.017194   4.650260
    48  H    8.009121   6.547890   5.585850   6.107934   4.803046
    49  Mo   5.755099   4.333541   3.145451   4.296657   3.146900
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.732437   0.000000
    23  H    7.410143   1.773638   0.000000
    24  H    7.531530   1.769056   1.777310   0.000000
    25  H    7.487772   2.498274   2.538825   3.101732   0.000000
    26  H    7.599329   2.502462   3.099621   2.557003   1.756837
    27  H    5.217619   4.785081   3.706492   4.603032   2.819587
    28  H    5.649346   4.242794   3.949826   2.912638   3.850343
    29  H    3.203087   6.354281   5.474340   5.003016   5.410584
    30  H    7.183631   6.522958   4.851934   6.297446   6.410335
    31  H    8.546855   8.001540   6.430406   7.952236   7.905514
    32  H    7.307920   8.154634   6.442372   7.717745   8.038727
    33  H    7.407980   7.777576   6.219900   7.818877   6.906518
    34  H    7.529963   9.182985   7.522055   9.000575   8.427254
    35  H    5.112534   6.443430   4.915896   6.205050   5.011554
    36  H    5.593110   9.630957   7.869606   8.951578   8.849996
    37  H    3.189295   9.478011   7.818614   8.520625   8.410013
    38  H    4.409256  10.136054   8.656565   8.646406   9.903336
    39  H    4.408955   9.204712   7.919385   7.577708   9.152496
    40  H    5.509915  10.927524   9.610668   9.302712  10.895614
    41  H    4.323782  10.893063   9.721147   9.261284  10.453452
    42  H    4.325313  11.679851  10.322011  10.142393  11.108096
    43  H    2.190240   8.077236   6.611957   6.708342   7.428363
    44  H    3.195311  11.455363  10.257547  10.045779  10.374065
    45  H    2.169897  10.347081   9.190031   9.214657   8.812789
    46  O    3.785878   8.597165   7.450021   8.088778   6.526234
    47  H    4.344131   8.773600   7.790706   8.326283   6.573040
    48  H    4.351680   9.209358   7.995941   8.784257   7.133013
    49  Mo   2.114434   7.539270   6.214263   6.688524   5.933123
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.902261   0.000000
    28  H    2.782686   4.222001   0.000000
    29  H    4.930456   4.254359   2.566795   0.000000
    30  H    7.556830   5.211376   7.472569   7.350757   0.000000
    31  H    9.178322   6.692687   9.238720   9.046942   1.773646
    32  H    9.087064   6.521252   8.615153   8.080245   1.777484
    33  H    8.360644   5.152174   8.571160   8.137928   2.535598
    34  H    9.756869   6.460100   9.581454   8.802026   3.099604
    35  H    6.263537   2.584446   6.192587   5.553532   3.550931
    36  H    9.814568   6.529950   8.871051   7.497776   4.053637
    37  H    9.056195   5.861966   7.623062   5.703438   5.495518
    38  H    9.896430   8.139198   7.629034   5.827477   7.334606
    39  H    8.864047   7.774126   6.394250   4.821235   7.642223
    40  H   10.630625   9.393614   8.134950   6.450549   8.828520
    41  H   10.030361   8.856497   7.379143   5.300788   9.662424
    42  H   10.941599   9.174519   8.458113   6.219256   9.423074
    43  H    7.511693   5.503467   5.417715   3.442029   6.031124
    44  H   10.160196   8.317991   7.793080   5.273299  10.043619
    45  H    8.827509   6.538844   6.939022   4.447205   9.167125
    46  O    7.225740   3.894751   6.583433   5.003189   7.304610
    47  H    7.177380   4.173454   6.657416   5.196176   8.101914
    48  H    7.984872   4.435527   7.461636   5.891132   7.328590
    49  Mo   6.413339   3.351433   5.179276   3.332256   6.110296
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769858   0.000000
    33  H    2.502408   3.101035   0.000000
    34  H    2.504132   2.559208   1.756898   0.000000
    35  H    4.711145   4.491380   2.851920   3.945769   0.000000
    36  H    4.301489   3.023176   3.833651   2.733916   4.220683
    37  H    6.361261   5.009588   5.408384   4.919647   4.252321
    38  H    8.425031   6.715511   8.530027   8.021780   7.380028
    39  H    8.985073   7.394404   9.077023   8.884912   7.577343
    40  H    9.972454   8.272711  10.202013   9.743717   8.942605
    41  H   10.992726   9.395524  10.676687  10.448481   8.841252
    42  H   10.544740   8.876917  10.221217   9.734192   8.674791
    43  H    7.437352   5.997598   6.932975   6.912642   5.110980
    44  H   11.309132   9.854860  10.369657  10.192970   8.267727
    45  H   10.446701   9.271054   9.027153   9.131025   6.648140
    46  O    8.436380   7.864978   6.389523   7.008647   3.900105
    47  H    9.268688   8.762635   7.177246   7.899740   4.635897
    48  H    8.281480   7.775952   6.113298   6.626341   3.940798
    49  Mo   7.479108   6.602996   5.936872   6.436372   3.321135
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.566778   0.000000
    38  H    5.574818   4.252677   0.000000
    39  H    6.703027   5.243678   1.783374   0.000000
    40  H    7.331803   5.953262   1.767864   1.767256   0.000000
    41  H    8.030610   5.974951   3.094128   2.537993   2.490422
    42  H    7.128211   5.139468   2.535606   3.094281   2.489709
    43  H    4.861963   3.030857   2.742047   2.683274   4.017562
    44  H    7.822912   5.323380   4.718528   4.764030   4.998740
    45  H    7.198482   4.676333   5.954602   5.988736   6.768805
    46  O    6.230665   4.646732   7.861182   7.983226   9.194912
    47  H    7.207138   5.580288   8.594807   8.591317   9.833141
    48  H    5.968636   4.601250   8.203096   8.512882   9.630655
    49  Mo   5.201659   3.372852   5.907751   5.897254   7.220693
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760007   0.000000
    43  H    3.797865   3.839021   0.000000
    44  H    2.921430   2.850949   4.225593   0.000000
    45  H    4.971139   4.932733   4.254529   2.563288   0.000000
    46  O    8.086178   7.968370   5.391906   6.343742   3.955863
    47  H    8.540272   8.544958   6.082731   6.672177   4.168973
    48  H    8.639144   8.339162   5.878533   6.813055   4.471400
    49  Mo   6.329366   6.339733   3.297413   5.218590   3.405775
                   46         47         48         49
    46  O    0.000000
    47  H    0.978492   0.000000
    48  H    0.978375   1.614118   0.000000
    49  Mo   2.170047   2.864280   2.814256   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.509001   -2.728164    2.256412
      2          6           0       -4.135792   -3.181439    0.817741
      3          6           0       -2.762805   -2.734258    0.401540
      4          6           0       -2.340880   -1.699297   -0.411597
      5          7           0       -1.580258   -3.327257    0.874720
      6          6           0       -0.500952   -2.670120    0.358871
      7          7           0       -0.927881   -1.655035   -0.432787
      8          6           0       -3.076255    4.114858    2.004442
      9          6           0       -2.763046    4.274354    0.490529
     10          6           0       -1.634847    3.388826    0.042833
     11          6           0       -1.630081    2.133130   -0.536146
     12          7           0       -0.280913    3.695936    0.248309
     13          6           0        0.494839    2.658146   -0.184910
     14          7           0       -0.300172    1.673053   -0.671478
     15          6           0        4.052890    0.174862    3.435986
     16          6           0        4.798430   -0.348004    2.190489
     17          6           0        3.917202   -0.453605    0.974560
     18          6           0        2.567563   -0.210693    0.785921
     19          7           0        4.394273   -0.845154   -0.285688
     20          6           0        3.366230   -0.837909   -1.187522
     21          7           0        2.225335   -0.454196   -0.569197
     22          1           0       -5.521857   -3.066008    2.499177
     23          1           0       -4.483946   -1.635933    2.346154
     24          1           0       -3.829547   -3.150199    3.007662
     25          1           0       -4.862419   -2.772075    0.107500
     26          1           0       -4.211274   -4.274854    0.743221
     27          1           0       -2.948078   -1.002785   -0.967200
     28          1           0       -1.537261   -4.125927    1.498742
     29          1           0        0.527170   -2.924886    0.558496
     30          1           0       -3.359747    3.082809    2.241677
     31          1           0       -3.909907    4.768482    2.282328
     32          1           0       -2.216698    4.387651    2.629329
     33          1           0       -3.655710    4.025233   -0.093595
     34          1           0       -2.529518    5.324241    0.268293
     35          1           0       -2.477263    1.534695   -0.829752
     36          1           0        0.066233    4.558088    0.654798
     37          1           0        1.571532    2.638097   -0.142736
     38          1           0        3.649052    1.181319    3.270029
     39          1           0        3.230366   -0.491844    3.723515
     40          1           0        4.742208    0.231549    4.284076
     41          1           0        5.232306   -1.334266    2.410516
     42          1           0        5.644304    0.317863    1.965149
     43          1           0        1.837825    0.112032    1.510797
     44          1           0        5.356222   -1.088609   -0.497929
     45          1           0        3.466979   -1.092499   -2.230323
     46          8           0       -0.139135   -0.078747   -3.501975
     47          1           0       -0.233224   -0.821684   -4.131768
     48          1           0       -0.204862    0.783064   -3.960428
     49         42           0        0.285632   -0.224503   -1.378904
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1878346      0.1492070      0.1184661
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2053.7614189351 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12992 LenP2D=   51087.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000439   -0.000967    0.000377 Ang=  -0.13 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92537481     A.U. after   16 cycles
            NFock= 16  Conv=0.33D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12992 LenP2D=   51087.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000007166   -0.000026371    0.000030927
      3        6           0.000101502   -0.000383761   -0.000020746
      4        6          -0.000077889    0.000453307    0.000292968
      5        7          -0.000174706    0.000091152   -0.000289658
      6        6          -0.000083301    0.000351633    0.000105693
      7        7          -0.000003587   -0.000852244   -0.000060846
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000027276    0.000060848    0.000197549
     10        6           0.000225001    0.000324696   -0.000334113
     11        6          -0.000058429   -0.000564486    0.000399717
     12        7          -0.000328040   -0.000061836    0.000085598
     13        6          -0.000078635   -0.000266523   -0.000212831
     14        7          -0.000133413    0.000592075   -0.000101398
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000050005    0.000045440   -0.000066341
     17        6           0.000143064    0.000173417    0.000046903
     18        6          -0.000097832   -0.000208151   -0.000149328
     19        7          -0.000327581   -0.000095665   -0.000247023
     20        6           0.000387274   -0.000147976   -0.000164898
     21        7          -0.000292116   -0.000032856    0.000418895
     22        1          -0.000022579   -0.000013206    0.000030456
     23        1          -0.000012773   -0.000004733    0.000002401
     24        1          -0.000005999   -0.000007768    0.000009324
     25        1          -0.000004245   -0.000029860   -0.000016287
     26        1          -0.000007981    0.000018227    0.000051092
     27        1           0.000015213   -0.000119276   -0.000172130
     28        1          -0.000016875   -0.000006866   -0.000050364
     29        1          -0.000034211   -0.000037718    0.000101373
     30        1           0.000002229   -0.000000629    0.000008246
     31        1           0.000005723   -0.000000852   -0.000036286
     32        1           0.000020522    0.000001777   -0.000004141
     33        1          -0.000003232    0.000016581   -0.000024354
     34        1           0.000081423   -0.000003879    0.000051472
     35        1          -0.000007719    0.000122952   -0.000106903
     36        1           0.000033890    0.000001513   -0.000035318
     37        1           0.000058502    0.000057539    0.000102472
     38        1           0.000015298   -0.000000522   -0.000024803
     39        1           0.000035362   -0.000027802    0.000003043
     40        1           0.000000719   -0.000007643    0.000028137
     41        1          -0.000053943   -0.000015687    0.000054482
     42        1           0.000009189   -0.000077604    0.000038660
     43        1           0.000031211    0.000051807   -0.000001953
     44        1           0.000029933    0.000051385    0.000025808
     45        1          -0.000061958    0.000087476   -0.000013265
     46        8          -0.000819744    0.000340992   -0.000614548
     47        1           0.000148149   -0.000130800    0.000260226
     48        1           0.000097491   -0.000110969   -0.000217683
     49       42           0.001333778    0.000274652    0.000624498
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001333778 RMS     0.000224175

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000761857 RMS     0.000107226
 Search for a local minimum.
 Step number  14 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
 DE= -9.87D-05 DEPred=-3.06D-05 R= 3.23D+00
 TightC=F SS=  1.41D+00  RLast= 8.11D-02 DXNew= 3.0514D+00 2.4341D-01
 Trust test= 3.23D+00 RLast= 8.11D-02 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00110   0.00230   0.00230   0.00231   0.00344
     Eigenvalues ---    0.00428   0.00476   0.00537   0.00694   0.00751
     Eigenvalues ---    0.00861   0.01236   0.01348   0.01386   0.01393
     Eigenvalues ---    0.01502   0.01653   0.01812   0.01833   0.01866
     Eigenvalues ---    0.01877   0.01923   0.01969   0.02017   0.02131
     Eigenvalues ---    0.02160   0.02217   0.02270   0.02326   0.02643
     Eigenvalues ---    0.03322   0.03896   0.04005   0.04045   0.04149
     Eigenvalues ---    0.04814   0.05300   0.05305   0.05325   0.05343
     Eigenvalues ---    0.05357   0.05361   0.05555   0.05562   0.05571
     Eigenvalues ---    0.06832   0.09387   0.09450   0.09488   0.10090
     Eigenvalues ---    0.12733   0.12882   0.12941   0.13277   0.13700
     Eigenvalues ---    0.14497   0.14702   0.15002   0.15888   0.15981
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16008   0.16011   0.16020   0.16053
     Eigenvalues ---    0.16083   0.16163   0.19092   0.20627   0.21429
     Eigenvalues ---    0.22031   0.22772   0.22811   0.23195   0.23265
     Eigenvalues ---    0.23634   0.23884   0.24500   0.24906   0.24999
     Eigenvalues ---    0.26186   0.27385   0.27477   0.28064   0.31828
     Eigenvalues ---    0.32085   0.32155   0.33717   0.33723   0.33763
     Eigenvalues ---    0.33785   0.33841   0.33908   0.34021   0.34027
     Eigenvalues ---    0.34087   0.34096   0.34110   0.34206   0.34238
     Eigenvalues ---    0.34264   0.34392   0.35766   0.36069   0.36196
     Eigenvalues ---    0.36325   0.36363   0.36395   0.39172   0.39863
     Eigenvalues ---    0.40306   0.42767   0.42837   0.43065   0.45268
     Eigenvalues ---    0.45424   0.45427   0.45546   0.45571   0.45588
     Eigenvalues ---    0.49350   0.49711   0.50395   0.53072   0.54366
     Eigenvalues ---    0.54425   0.54910   0.600401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-1.29967230D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.68748   -0.20908   -0.40121   -0.32733    0.25014
 Iteration  1 RMS(Cart)=  0.02330182 RMS(Int)=  0.00038920
 Iteration  2 RMS(Cart)=  0.00051262 RMS(Int)=  0.00008036
 Iteration  3 RMS(Cart)=  0.00000047 RMS(Int)=  0.00008036
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39510  -0.00009   0.00016   0.00000   0.00000  -6.39510
    Y1       -5.00412  -0.00012   0.00017   0.00000   0.00000  -5.00412
    Z1        5.81250   0.00002  -0.00002   0.00000   0.00000   5.81250
    X8       -3.86645   0.00007  -0.00004   0.00000   0.00000  -3.86645
    Y8        7.95283   0.00006  -0.00012   0.00000   0.00000   7.95283
    Z8        5.10348   0.00001   0.00001   0.00000   0.00000   5.10348
   X15        9.87676   0.00011  -0.00012   0.00000   0.00000   9.87676
   Y15        0.52820  -0.00005  -0.00005   0.00000   0.00000   0.52820
   Z15        4.60240  -0.00002   0.00001   0.00000   0.00000   4.60240
    R1        2.93639   0.00005   0.00003   0.00015   0.00013   2.93652
    R2        2.06919   0.00004   0.00010   0.00007  -0.00004   2.06914
    R3        2.07151   0.00000  -0.00003  -0.00001   0.00018   2.07170
    R4        2.07366   0.00000  -0.00002   0.00002   0.00003   2.07369
    R5        2.83980   0.00000   0.00005  -0.00014  -0.00007   2.83973
    R6        2.07010   0.00000   0.00004   0.00003   0.00007   2.07017
    R7        2.07595  -0.00002  -0.00001  -0.00012  -0.00013   2.07583
    R8        2.61190   0.00010   0.00034   0.00033   0.00073   2.61262
    R9        2.65502  -0.00024   0.00002  -0.00074  -0.00075   2.65428
   R10        2.67179   0.00011   0.00049  -0.00001   0.00053   2.67232
   R11        2.03750  -0.00003  -0.00034   0.00008  -0.00027   2.03724
   R12        2.57920  -0.00007  -0.00079   0.00007  -0.00074   2.57846
   R13        1.91705  -0.00003   0.00000  -0.00003  -0.00003   1.91702
   R14        2.56292  -0.00025   0.00010  -0.00045  -0.00034   2.56258
   R15        2.03687  -0.00003  -0.00007  -0.00005  -0.00012   2.03675
   R16        3.97030   0.00042   0.00270   0.00199   0.00472   3.97503
   R17        2.93697  -0.00003   0.00014  -0.00012  -0.00002   2.93695
   R18        2.07162   0.00000   0.00007  -0.00007   0.00017   2.07180
   R19        2.06959  -0.00002  -0.00006   0.00000  -0.00013   2.06946
   R20        2.07331   0.00002   0.00004   0.00002  -0.00001   2.07330
   R21        2.83926   0.00009   0.00007   0.00033   0.00043   2.83969
   R22        2.07019   0.00001   0.00014  -0.00005   0.00009   2.07028
   R23        2.07542   0.00000  -0.00010   0.00000  -0.00009   2.07533
   R24        2.61303   0.00020   0.00063   0.00027   0.00097   2.61400
   R25        2.65214  -0.00026  -0.00051  -0.00050  -0.00104   2.65110
   R26        2.67157   0.00007   0.00091  -0.00014   0.00082   2.67239
   R27        2.03709  -0.00005   0.00009  -0.00023  -0.00014   2.03695
   R28        2.58173   0.00003  -0.00012   0.00002  -0.00012   2.58160
   R29        1.91698   0.00000  -0.00005   0.00004  -0.00002   1.91696
   R30        2.56279  -0.00021  -0.00009  -0.00034  -0.00043   2.56236
   R31        2.03657   0.00004  -0.00014   0.00014   0.00000   2.03657
   R32        3.98384   0.00024   0.00018   0.00135   0.00157   3.98542
   R33        2.91562   0.00005  -0.00043   0.00029  -0.00017   2.91545
   R34        2.07318  -0.00001   0.00008  -0.00008   0.00000   2.07318
   R35        2.07329  -0.00001   0.00012   0.00000   0.00024   2.07354
   R36        2.06805   0.00002   0.00004   0.00003  -0.00002   2.06803
   R37        2.84477   0.00000   0.00018  -0.00032  -0.00014   2.84463
   R38        2.07816   0.00000  -0.00004   0.00003  -0.00001   2.07815
   R39        2.07841  -0.00005  -0.00004  -0.00013  -0.00018   2.07823
   R40        2.61583  -0.00002  -0.00004  -0.00022  -0.00026   2.61557
   R41        2.65177   0.00017   0.00048   0.00029   0.00077   2.65254
   R42        2.68099  -0.00024   0.00043  -0.00076  -0.00033   2.68065
   R43        2.03715   0.00000  -0.00010   0.00010  -0.00001   2.03715
   R44        2.58432  -0.00020  -0.00047  -0.00024  -0.00071   2.58361
   R45        1.91755   0.00000   0.00000   0.00001   0.00001   1.91756
   R46        2.55721   0.00025  -0.00052   0.00068   0.00016   2.55738
   R47        2.03740   0.00000   0.00004   0.00001   0.00005   2.03745
   R48        3.99570  -0.00022  -0.00019  -0.00133  -0.00152   3.99418
   R49        1.84908  -0.00010  -0.00029   0.00001  -0.00028   1.84880
   R50        1.84886  -0.00002   0.00186  -0.00109   0.00078   1.84964
   R51        4.10079   0.00076   0.00558  -0.00224   0.00335   4.10414
    A1        1.91499   0.00002   0.00008   0.00004   0.00026   1.91525
    A2        1.94009   0.00000  -0.00010  -0.00002  -0.00022   1.93988
    A3        1.95298   0.00001   0.00012  -0.00002   0.00011   1.95310
    A4        1.88643  -0.00001   0.00000  -0.00006  -0.00006   1.88637
    A5        1.87790  -0.00002  -0.00013  -0.00003  -0.00004   1.87786
    A6        1.88916   0.00000   0.00002   0.00008  -0.00006   1.88909
    A7        1.97041  -0.00020  -0.00003  -0.00119  -0.00108   1.96933
    A8        1.90918   0.00004  -0.00064   0.00058  -0.00007   1.90911
    A9        1.91415   0.00005   0.00031  -0.00012   0.00007   1.91422
   A10        1.89153   0.00006  -0.00086   0.00078  -0.00010   1.89143
   A11        1.91790   0.00009   0.00102  -0.00003   0.00098   1.91887
   A12        1.85708  -0.00003   0.00019   0.00007   0.00027   1.85735
   A13        2.29784   0.00005  -0.00032   0.00033   0.00007   2.29792
   A14        2.15331   0.00002   0.00061  -0.00045   0.00009   2.15340
   A15        1.83097  -0.00007  -0.00044   0.00006  -0.00039   1.83058
   A16        1.91489  -0.00006   0.00025  -0.00032  -0.00006   1.91482
   A17        2.23314   0.00008   0.00050   0.00040   0.00091   2.23405
   A18        2.13515  -0.00001  -0.00078  -0.00008  -0.00084   2.13431
   A19        1.91249   0.00013   0.00035   0.00019   0.00054   1.91303
   A20        2.18356  -0.00007  -0.00010  -0.00013  -0.00024   2.18332
   A21        2.18711  -0.00006  -0.00025  -0.00004  -0.00029   2.18682
   A22        1.90927   0.00000   0.00040  -0.00013   0.00030   1.90957
   A23        2.17790  -0.00010  -0.00017  -0.00056  -0.00075   2.17715
   A24        2.19602   0.00010  -0.00023   0.00070   0.00045   2.19646
   A25        1.85711   0.00001  -0.00055   0.00022  -0.00038   1.85674
   A26        2.22095  -0.00023  -0.00490   0.00135  -0.00345   2.21750
   A27        2.20266   0.00022   0.00478  -0.00135   0.00325   2.20591
   A28        1.93856   0.00002  -0.00011   0.00013  -0.00005   1.93851
   A29        1.91699  -0.00004  -0.00017  -0.00017  -0.00029   1.91670
   A30        1.95131  -0.00001   0.00024  -0.00021   0.00010   1.95141
   A31        1.88610   0.00001   0.00016   0.00004   0.00012   1.88622
   A32        1.88959   0.00000   0.00014   0.00000   0.00007   1.88966
   A33        1.87911   0.00002  -0.00025   0.00022   0.00006   1.87917
   A34        1.96178   0.00002   0.00051  -0.00016   0.00045   1.96222
   A35        1.90905  -0.00003  -0.00038   0.00011  -0.00024   1.90881
   A36        1.91566   0.00001   0.00007  -0.00028  -0.00032   1.91534
   A37        1.89543   0.00001  -0.00126   0.00074  -0.00054   1.89489
   A38        1.92139  -0.00003   0.00074  -0.00058   0.00014   1.92153
   A39        1.85746   0.00002   0.00028   0.00021   0.00051   1.85797
   A40        2.29505   0.00009  -0.00121   0.00073  -0.00040   2.29465
   A41        2.15532  -0.00009   0.00124  -0.00105   0.00011   2.15544
   A42        1.83040   0.00000  -0.00008   0.00009   0.00000   1.83040
   A43        1.91650  -0.00013  -0.00001  -0.00038  -0.00040   1.91610
   A44        2.23377   0.00002  -0.00052   0.00024  -0.00028   2.23350
   A45        2.13242   0.00011   0.00052   0.00030   0.00082   2.13325
   A46        1.91255   0.00008   0.00015   0.00020   0.00036   1.91290
   A47        2.18313   0.00000   0.00016   0.00009   0.00025   2.18339
   A48        2.18750  -0.00008  -0.00031  -0.00029  -0.00061   2.18689
   A49        1.90994  -0.00002   0.00050  -0.00029   0.00024   1.91018
   A50        2.17610  -0.00009  -0.00010  -0.00058  -0.00070   2.17540
   A51        2.19715   0.00011  -0.00040   0.00087   0.00046   2.19761
   A52        1.85535   0.00007  -0.00055   0.00042  -0.00017   1.85517
   A53        2.19746   0.00000  -0.00225   0.00120  -0.00091   2.19655
   A54        2.22852  -0.00007   0.00245  -0.00172   0.00057   2.22909
   A55        1.94621  -0.00003  -0.00003  -0.00019  -0.00020   1.94600
   A56        1.94753  -0.00002   0.00039  -0.00007   0.00028   1.94781
   A57        1.91642   0.00003   0.00055  -0.00017   0.00045   1.91687
   A58        1.89775   0.00004  -0.00028   0.00036   0.00000   1.89775
   A59        1.87713   0.00001  -0.00011   0.00037   0.00031   1.87745
   A60        1.87612  -0.00002  -0.00056  -0.00029  -0.00086   1.87526
   A61        1.97462  -0.00015  -0.00003  -0.00117  -0.00116   1.97347
   A62        1.91034   0.00001   0.00000  -0.00030  -0.00030   1.91004
   A63        1.90907   0.00003   0.00017   0.00060   0.00073   1.90980
   A64        1.90673   0.00004  -0.00031   0.00004  -0.00027   1.90646
   A65        1.90412   0.00008   0.00005   0.00066   0.00070   1.90483
   A66        1.85513  -0.00001   0.00013   0.00026   0.00038   1.85552
   A67        2.30300  -0.00021   0.00119  -0.00165  -0.00047   2.30254
   A68        2.14833   0.00023  -0.00108   0.00153   0.00045   2.14878
   A69        1.83180  -0.00002  -0.00010   0.00013   0.00004   1.83184
   A70        1.91266   0.00003  -0.00012  -0.00014  -0.00025   1.91241
   A71        2.24070  -0.00004   0.00041  -0.00047  -0.00007   2.24063
   A72        2.12983   0.00001  -0.00029   0.00061   0.00031   2.13014
   A73        1.91260   0.00001  -0.00008   0.00005  -0.00002   1.91258
   A74        2.18595  -0.00005  -0.00016  -0.00025  -0.00041   2.18554
   A75        2.18460   0.00004   0.00023   0.00019   0.00041   2.18501
   A76        1.91131  -0.00006   0.00032  -0.00051  -0.00018   1.91112
   A77        2.17284   0.00010   0.00075   0.00077   0.00152   2.17436
   A78        2.19900  -0.00005  -0.00109  -0.00026  -0.00134   2.19766
   A79        1.85640   0.00004  -0.00003   0.00045   0.00042   1.85682
   A80        2.17538   0.00013  -0.00015   0.00113   0.00098   2.17636
   A81        2.25139  -0.00017   0.00018  -0.00159  -0.00143   2.24996
   A82        1.93987   0.00007   0.00129  -0.00053   0.00047   1.94033
   A83        2.21121  -0.00050  -0.00652  -0.00301  -0.00983   2.20138
   A84        2.13029   0.00042   0.00442   0.00289   0.00702   2.13731
   A85        1.87680   0.00004   0.01242   0.00089   0.01329   1.89009
   A86        1.85818   0.00005   0.00013  -0.00316  -0.00295   1.85524
   A87        1.95330  -0.00033  -0.01642  -0.01331  -0.02963   1.92367
   A88        1.79691   0.00017  -0.00301   0.00290  -0.00014   1.79677
   A89        1.78590  -0.00005  -0.00958  -0.00048  -0.01012   1.77578
   A90        2.16701   0.00014   0.01796   0.01385   0.03185   2.19886
    D1        3.12525  -0.00001   0.00203   0.00019   0.00216   3.12741
    D2        1.01760   0.00002   0.00358  -0.00042   0.00304   1.02065
    D3       -1.01296   0.00000   0.00355  -0.00077   0.00272  -1.01024
    D4        1.03967  -0.00001   0.00204   0.00024   0.00220   1.04188
    D5       -1.06797   0.00002   0.00359  -0.00037   0.00309  -1.06488
    D6       -3.09854   0.00000   0.00356  -0.00071   0.00276  -3.09577
    D7       -1.07483  -0.00001   0.00199   0.00016   0.00236  -1.07247
    D8        3.10071   0.00001   0.00355  -0.00045   0.00324   3.10395
    D9        1.07015   0.00000   0.00351  -0.00079   0.00292   1.07306
   D10       -1.77710   0.00009   0.00625   0.00693   0.01309  -1.76401
   D11        1.30702   0.00003   0.00210   0.00524   0.00728   1.31430
   D12        0.34057   0.00005   0.00482   0.00744   0.01224   0.35281
   D13       -2.85849  -0.00001   0.00068   0.00575   0.00643  -2.85206
   D14        2.36320   0.00010   0.00512   0.00794   0.01304   2.37623
   D15       -0.83587   0.00004   0.00098   0.00625   0.00723  -0.82864
   D16        3.08812  -0.00006  -0.00324  -0.00404  -0.00724   3.08089
   D17       -0.05319  -0.00014  -0.00278  -0.00538  -0.00817  -0.06136
   D18       -0.00381  -0.00001   0.00032  -0.00257  -0.00223  -0.00604
   D19        3.13806  -0.00009   0.00078  -0.00391  -0.00316   3.13490
   D20       -3.09943   0.00011   0.00307   0.00494   0.00799  -3.09144
   D21        0.04949   0.00004   0.00334   0.00249   0.00581   0.05530
   D22       -0.00226   0.00007  -0.00013   0.00365   0.00351   0.00125
   D23       -3.13653   0.00000   0.00014   0.00119   0.00133  -3.13520
   D24        0.00847  -0.00005  -0.00039   0.00060   0.00017   0.00865
   D25       -3.06095   0.00000   0.01050  -0.00249   0.00787  -3.05307
   D26       -3.13338   0.00003  -0.00083   0.00185   0.00105  -3.13233
   D27        0.08039   0.00007   0.01006  -0.00124   0.00875   0.08913
   D28        0.00775  -0.00010  -0.00011  -0.00343  -0.00355   0.00419
   D29       -3.13671  -0.00006  -0.00106  -0.00155  -0.00261  -3.13931
   D30       -3.14119  -0.00003  -0.00038  -0.00097  -0.00136   3.14063
   D31       -0.00246   0.00001  -0.00133   0.00091  -0.00042  -0.00288
   D32       -0.00980   0.00009   0.00030   0.00173   0.00206  -0.00774
   D33        3.06060   0.00002  -0.01084   0.00492  -0.00593   3.05467
   D34        3.13469   0.00005   0.00126  -0.00017   0.00111   3.13579
   D35       -0.07810  -0.00002  -0.00988   0.00302  -0.00688  -0.08498
   D36        0.95742  -0.00013  -0.00702   0.00030  -0.00681   0.95061
   D37        2.87359   0.00011  -0.00511   0.00256  -0.00259   2.87100
   D38       -0.99066   0.00007   0.00546   0.00702   0.01266  -0.97800
   D39       -2.09834  -0.00006   0.00618  -0.00347   0.00259  -2.09575
   D40       -0.18217   0.00017   0.00809  -0.00120   0.00681  -0.17536
   D41        2.23677   0.00013   0.01866   0.00326   0.02206   2.25883
   D42       -1.04472  -0.00001  -0.00017  -0.00063  -0.00083  -1.04555
   D43        1.06210  -0.00001  -0.00169   0.00028  -0.00138   1.06071
   D44        3.09390   0.00001  -0.00153   0.00044  -0.00109   3.09282
   D45       -3.13021  -0.00001  -0.00019  -0.00065  -0.00076  -3.13097
   D46       -1.02339  -0.00001  -0.00170   0.00026  -0.00132  -1.02471
   D47        1.00841   0.00001  -0.00154   0.00042  -0.00102   1.00739
   D48        1.06811   0.00000   0.00009  -0.00068  -0.00072   1.06739
   D49       -3.10827   0.00000  -0.00143   0.00023  -0.00127  -3.10953
   D50       -1.07646   0.00002  -0.00126   0.00039  -0.00097  -1.07743
   D51        1.66170  -0.00011   0.00073  -0.01015  -0.00932   1.65238
   D52       -1.39344  -0.00004   0.00153  -0.00600  -0.00439  -1.39783
   D53       -0.45293  -0.00009   0.00174  -0.01069  -0.00894  -0.46187
   D54        2.77511  -0.00002   0.00254  -0.00654  -0.00401   2.77110
   D55       -2.48015  -0.00011   0.00171  -0.01105  -0.00931  -2.48946
   D56        0.74789  -0.00004   0.00250  -0.00690  -0.00439   0.74351
   D57       -3.05734   0.00002   0.00044   0.00103   0.00142  -3.05592
   D58        0.05069   0.00010   0.00061   0.00625   0.00687   0.05756
   D59        0.00969  -0.00005  -0.00019  -0.00260  -0.00282   0.00686
   D60        3.11771   0.00003  -0.00001   0.00261   0.00262   3.12034
   D61        3.06835  -0.00002  -0.00079  -0.00140  -0.00216   3.06619
   D62       -0.07521  -0.00003  -0.00175  -0.00182  -0.00355  -0.07876
   D63       -0.00628   0.00003  -0.00011   0.00177   0.00167  -0.00460
   D64        3.13334   0.00002  -0.00106   0.00135   0.00029   3.13363
   D65       -0.00964   0.00004   0.00042   0.00250   0.00296  -0.00667
   D66        3.07035  -0.00002  -0.00568   0.00071  -0.00488   3.06547
   D67       -3.11997  -0.00003   0.00028  -0.00235  -0.00209  -3.12206
   D68       -0.03999  -0.00009  -0.00583  -0.00414  -0.00993  -0.04992
   D69        0.00044  -0.00001   0.00038  -0.00026   0.00013   0.00057
   D70        3.14029   0.00003  -0.00119   0.00151   0.00030   3.14059
   D71       -3.13918   0.00000   0.00134   0.00016   0.00152  -3.13766
   D72        0.00068   0.00004  -0.00024   0.00193   0.00169   0.00236
   D73        0.00550  -0.00002  -0.00048  -0.00134  -0.00185   0.00365
   D74       -3.07303   0.00004   0.00595   0.00035   0.00625  -3.06678
   D75       -3.13432  -0.00006   0.00111  -0.00313  -0.00202  -3.13634
   D76        0.07033   0.00000   0.00754  -0.00144   0.00608   0.07641
   D77       -0.79379   0.00023   0.00296  -0.00206   0.00095  -0.79284
   D78       -2.75190   0.00008  -0.00055  -0.00013  -0.00075  -2.75265
   D79        1.26594  -0.00015  -0.01482  -0.01694  -0.03182   1.23413
   D80        2.27306   0.00016  -0.00457  -0.00413  -0.00860   2.26445
   D81        0.31495   0.00001  -0.00808  -0.00220  -0.01031   0.30465
   D82       -1.95039  -0.00022  -0.02235  -0.01900  -0.04137  -1.99176
   D83       -1.06115  -0.00002  -0.00117   0.00237   0.00129  -1.05986
   D84        3.09131   0.00002  -0.00076   0.00333   0.00264   3.09395
   D85        1.06531   0.00001  -0.00101   0.00285   0.00194   1.06725
   D86        1.06489  -0.00001  -0.00128   0.00266   0.00134   1.06624
   D87       -1.06583   0.00003  -0.00087   0.00362   0.00269  -1.06314
   D88       -3.09183   0.00002  -0.00112   0.00314   0.00199  -3.08984
   D89       -3.13993  -0.00003  -0.00137   0.00214   0.00074  -3.13919
   D90        1.01253   0.00001  -0.00096   0.00310   0.00209   1.01461
   D91       -1.01347   0.00000  -0.00121   0.00262   0.00138  -1.01209
   D92       -0.04184  -0.00004  -0.01751  -0.01100  -0.02853  -0.07036
   D93        3.08750   0.00000  -0.01604  -0.00879  -0.02485   3.06265
   D94        2.09091  -0.00009  -0.01775  -0.01214  -0.02989   2.06102
   D95       -1.06293  -0.00006  -0.01628  -0.00994  -0.02621  -1.08915
   D96       -2.17107  -0.00003  -0.01774  -0.01145  -0.02919  -2.20026
   D97        0.95827   0.00000  -0.01627  -0.00924  -0.02551   0.93276
   D98        3.13378   0.00002   0.00123   0.00202   0.00326   3.13703
   D99       -0.00961   0.00004  -0.00210   0.00316   0.00106  -0.00855
   D100       0.00281   0.00000  -0.00004   0.00010   0.00007   0.00288
   D101      -3.14058   0.00001  -0.00336   0.00123  -0.00213   3.14048
   D102      -3.13448  -0.00001  -0.00120  -0.00115  -0.00236  -3.13684
   D103      -0.00156  -0.00004  -0.00175  -0.00206  -0.00381  -0.00537
   D104      -0.00232   0.00001  -0.00006   0.00053   0.00046  -0.00186
   D105       3.13060  -0.00002  -0.00061  -0.00038  -0.00098   3.12962
   D106      -0.00231  -0.00001   0.00012  -0.00069  -0.00057  -0.00288
   D107      -3.13815  -0.00001   0.00201   0.00141   0.00342  -3.13473
   D108       3.14094  -0.00002   0.00320  -0.00174   0.00146  -3.14078
   D109       0.00510  -0.00002   0.00509   0.00036   0.00545   0.01055
   D110       0.00095  -0.00002   0.00014  -0.00099  -0.00085   0.00010
   D111       3.13333  -0.00004  -0.00078  -0.00026  -0.00104   3.13229
   D112      -3.13198   0.00002   0.00069  -0.00009   0.00060  -3.13138
   D113       0.00041  -0.00001  -0.00024   0.00065   0.00041   0.00082
   D114       0.00081   0.00001  -0.00016   0.00102   0.00086   0.00167
   D115       3.13631   0.00002  -0.00217  -0.00119  -0.00335   3.13297
   D116      -3.13140   0.00004   0.00077   0.00026   0.00103  -3.13037
   D117       0.00410   0.00004  -0.00123  -0.00195  -0.00317   0.00093
   D118      -1.13221  -0.00012   0.00230  -0.00747  -0.00518  -1.13738
   D119       0.83959   0.00002   0.01486  -0.00646   0.00838   0.84797
   D120       2.84471   0.00019   0.00980   0.00324   0.01308   2.85779
   D121       2.01649  -0.00012   0.00463  -0.00489  -0.00027   2.01623
   D122      -2.29490   0.00002   0.01719  -0.00388   0.01329  -2.28161
   D123      -0.28977   0.00018   0.01214   0.00582   0.01799  -0.27179
   D124      -0.82332   0.00000   0.02859   0.01796   0.04694  -0.77638
   D125      -2.82788   0.00011   0.02663   0.02288   0.04920  -2.77867
   D126       1.44490  -0.00016   0.02853   0.01167   0.04013   1.48503
   D127       2.38891   0.00011   0.05211   0.03052   0.08302   2.47193
   D128       0.38436   0.00022   0.05015   0.03545   0.08528   0.46964
   D129      -1.62605  -0.00005   0.05206   0.02424   0.07621  -1.54984
         Item               Value     Threshold  Converged?
 Maximum Force            0.000762     0.000450     NO 
 RMS     Force            0.000108     0.000300     YES
 Maximum Displacement     0.219963     0.001800     NO 
 RMS     Displacement     0.023449     0.001200     NO 
 Predicted change in Energy=-5.557947D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384143   -2.648066    3.075843
      2          6           0       -3.338285   -3.073583    1.582001
      3          6           0       -2.091098   -2.612073    0.882211
      4          6           0       -1.856300   -1.551993    0.026338
      5          7           0       -0.834855   -3.213068    1.065269
      6          6           0        0.106379   -2.534458    0.347411
      7          7           0       -0.481847   -1.499581   -0.302138
      8          6           0       -2.046038    4.208457    2.700648
      9          6           0       -2.059263    4.419768    1.160972
     10          6           0       -1.058417    3.549709    0.454281
     11          6           0       -1.184704    2.310071   -0.146369
     12          7           0        0.309307    3.851296    0.373624
     13          6           0        0.968669    2.827369   -0.245338
     14          7           0        0.082972    1.856314   -0.578766
     15          6           0        5.226558    0.279511    2.435488
     16          6           0        5.676624   -0.231683    1.051176
     17          6           0        4.551151   -0.302711    0.054060
     18          6           0        3.192902   -0.065033    0.174066
     19          7           0        4.740496   -0.650357   -1.292629
     20          6           0        3.540000   -0.622425   -1.946261
     21          7           0        2.562228   -0.268456   -1.080176
     22          1           0       -4.316965   -2.996602    3.531108
     23          1           0       -3.342529   -1.557318    3.177832
     24          1           0       -2.553832   -3.078572    3.649802
     25          1           0       -4.203776   -2.653934    1.057678
     26          1           0       -3.428507   -4.165680    1.505558
     27          1           0       -2.569036   -0.843470   -0.363806
     28          1           0       -0.657278   -4.029902    1.640023
     29          1           0        1.152973   -2.789390    0.311213
     30          1           0       -2.281753    3.169100    2.957849
     31          1           0       -2.796325    4.853209    3.170370
     32          1           0       -1.071379    4.458438    3.137994
     33          1           0       -3.057255    4.190734    0.771392
     34          1           0       -1.870160    5.476628    0.929962
     35          1           0       -2.078915    1.720986   -0.269865
     36          1           0        0.740466    4.701767    0.719791
     37          1           0        2.029418    2.807596   -0.434738
     38          1           0        4.813049    1.293847    2.374545
     39          1           0        4.474681   -0.381125    2.885197
     40          1           0        6.083276    0.312332    3.115609
     41          1           0        6.129000   -1.228287    1.158418
     42          1           0        6.466030    0.425167    0.657683
     43          1           0        2.639517    0.226865    1.051943
     44          1           0        5.632980   -0.878239   -1.718325
     45          1           0        3.408235   -0.841768   -2.993632
     46          8           0       -0.448366    0.166497   -3.387947
     47          1           0       -0.724354   -0.569974   -3.969840
     48          1           0       -0.570348    1.031169   -3.830082
     49         42           0        0.493910   -0.024213   -1.440504
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553941   0.000000
     3  C    2.546621   1.502721   0.000000
     4  C    3.582619   2.632794   1.382541   0.000000
     5  N    3.295528   2.560006   1.404583   2.209502   0.000000
     6  C    4.431816   3.698727   2.262950   2.218205   1.364461
     7  N    4.599249   3.766524   2.286922   1.414130   2.220463
     8  C    6.995942   7.479932   7.058922   6.353796   7.695484
     9  C    7.441526   7.613374   7.037436   6.081983   7.731010
    10  C    7.119972   7.094895   6.262357   5.181420   6.794000
    11  C    6.308986   6.050529   5.109504   3.923825   5.665291
    12  N    7.948916   7.919536   6.913447   5.831466   7.189765
    13  C    7.743229   7.530621   6.342009   5.218531   6.438732
    14  N    6.757699   6.377915   5.179529   3.967806   5.407763
    15  C    9.117287   9.237327   8.020101   7.702291   7.128557
    16  C    9.593523   9.467141   8.126027   7.716117   7.161579
    17  C    8.809128   8.500325   7.080852   6.528162   6.204980
    18  C    7.638709   7.327350   5.908430   5.265673   5.189142
    19  N    9.438440   8.910793   7.432963   6.787514   6.573561
    20  C    8.790251   8.109724   6.608194   5.820249   5.909323
    21  N    7.635074   7.054926   5.567491   4.732360   4.981350
    22  H    1.094943   2.182374   3.481235   4.519422   4.272272
    23  H    1.096296   2.201308   2.819302   3.484368   3.673263
    24  H    1.097351   2.211605   2.844522   3.993306   3.106893
    25  H    2.178262   1.095488   2.120365   2.790802   3.415013
    26  H    2.184242   1.098480   2.142643   3.389880   2.797920
    27  H    3.968898   3.057992   2.215614   1.078059   3.265676
    28  H    3.377401   2.847053   2.154149   3.190873   1.014442
    29  H    5.314938   4.676223   3.298708   3.266195   2.167847
    30  H    5.921875   6.479222   6.145453   5.573464   6.812301
    31  H    7.524864   8.102510   7.839863   7.196888   8.564090
    32  H    7.473629   8.018186   7.491363   6.813500   7.950103
    33  H    7.224025   7.314805   6.871967   5.914077   7.735743
    34  H    8.538594   8.699807   8.091859   7.086483   8.752198
    35  H    5.655616   5.291815   4.483618   3.293886   5.260718
    36  H    8.751195   8.822453   7.844514   6.806878   8.077475
    37  H    8.449559   8.213874   6.934394   5.858106   6.833921
    38  H    9.122744   9.281532   8.071588   7.621883   7.343385
    39  H    8.181471   8.366008   7.217932   7.044525   6.286749
    40  H    9.919554  10.128287   8.964408   8.721019   8.030746
    41  H    9.807761   9.654742   8.340334   8.071643   7.241775
    42  H   10.598026  10.450848   9.082934   8.577234   8.167362
    43  H    6.974659   6.848944   5.519701   4.942527   4.889230
    44  H   10.364595   9.807919   8.332488   7.719269   7.418403
    45  H    9.286422   8.451802   6.956925   6.110644   6.332579
    46  O    7.636828   6.599253   5.352876   4.073430   5.603746
    47  H    7.812463   6.627490   5.438801   4.267915   5.687748
    48  H    8.315408   7.334924   6.147488   4.816469   6.484441
    49  Mo   6.505481   5.754990   4.332931   3.163735   4.267705
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.356058   0.000000
     8  C    7.459057   6.636650   0.000000
     9  C    7.328925   6.298223   1.554165   0.000000
    10  C    6.195583   5.138086   2.540769   1.502700   0.000000
    11  C    5.037874   3.877076   3.528636   2.631504   1.383268
    12  N    6.389031   5.451097   3.330203   2.559922   1.402901
    13  C    5.462973   4.563958   4.435617   3.698894   2.262813
    14  N    4.487453   3.414319   4.562873   3.766583   2.288567
    15  C    6.204411   6.576142   8.270283   8.476397   7.356649
    16  C    6.068417   6.431624   9.059532   9.027292   7.746999
    17  C    4.982243   5.185599   8.418906   8.199063   6.816786
    18  C    3.956606   3.973472   7.217536   6.976579   5.587360
    19  N    5.264467   5.382854   9.252642   8.829669   7.370187
    20  C    4.550446   4.432584   8.725538   8.150482   6.656933
    21  N    3.633726   3.374523   7.454764   6.954161   5.481059
    22  H    5.469504   5.625209   7.599977   8.106621   7.933421
    23  H    4.567390   4.505222   5.928976   6.437394   6.222268
    24  H    4.275345   4.733304   7.366108   7.916058   7.508776
    25  H    4.369918   4.127273   7.378861   7.392351   6.981586
    26  H    4.061725   4.365622   8.571209   8.700774   8.139394
    27  H    3.243936   2.188754   5.931810   5.503315   4.717123
    28  H    2.119050   3.194572   8.421647   8.578576   7.682278
    29  H    1.077803   2.170816   8.056857   7.938041   6.715273
    30  H    6.711791   5.971915   1.096347   2.200554   2.812342
    31  H    8.424512   7.600859   1.095113   2.183761   3.478013
    32  H    7.620699   6.905073   1.097143   2.210436   2.833420
    33  H    7.444229   6.337577   2.178280   1.095544   2.122928
    34  H    8.271853   7.218931   2.185067   1.098216   2.144345
    35  H    4.823416   3.594958   3.874602   3.054685   2.215859
    36  H    7.273492   6.402742   3.454237   2.848271   2.152606
    37  H    5.731262   4.987565   5.329390   4.675756   3.297849
    38  H    6.396713   6.557728   7.459784   7.646752   6.576507
    39  H    5.491745   5.998101   7.976096   8.289387   7.209437
    40  H    7.175683   7.620030   9.024286   9.326982   8.280523
    41  H    6.215769   6.775701   9.938205   9.947270   8.659331
    42  H    7.021453   7.273163   9.536367   9.428190   8.149935
    43  H    3.812880   3.815372   6.365982   6.298480   5.007315
    44  H    6.128103   6.307357  10.216121   9.773936   8.312745
    45  H    4.992997   4.775939   9.363690   8.650897   7.150116
    46  O    4.642823   3.507015   7.480708   6.432570   5.155677
    47  H    4.815389   3.791440   8.311177   7.280435   6.054439
    48  H    5.533815   4.342686   7.411023   6.213701   4.993698
    49  Mo   3.106147   2.103494   6.443289   5.747637   4.332765
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208583   0.000000
    13  C    2.216847   1.366126   0.000000
    14  N    1.414166   2.222212   1.355943   0.000000
    15  C    7.203710   6.417810   5.639860   6.166726   0.000000
    16  C    7.414341   6.777749   5.762255   6.189135   1.542789
    17  C    6.306095   5.945682   4.766677   5.002647   2.542903
    18  C    4.990715   4.867502   3.672751   3.732291   3.060800
    19  N    6.722057   6.532742   5.236227   5.337185   3.872953
    20  C    5.844825   5.986103   4.626658   4.468248   4.780972
    21  N    4.643307   4.915439   3.580575   3.303449   4.445089
    22  H    7.176048   8.846796   8.724569   7.733130  10.149489
    23  H    5.537438   7.102999   7.037755   6.123640   8.795128
    24  H    6.732228   8.182541   7.903181   7.013318   8.560709
    25  H    5.933453   7.946940   7.648314   6.434010   9.971692
    26  H    7.049742   8.917647   8.444142   7.275940   9.774182
    27  H    3.450865   5.556032   5.099456   3.790539   8.358733
    28  H    6.607922   8.040605   7.295235   6.333920   7.336438
    29  H    5.628376   6.694354   5.647273   4.849694   5.524924
    30  H    3.402590   3.722527   4.576291   4.452300   8.062092
    31  H    4.479468   4.297740   5.472318   5.597119   9.264201
    32  H    3.926240   3.149072   4.274238   4.681652   7.590846
    33  H    2.808135   3.406931   4.370420   4.139259   9.310663
    34  H    3.414004   2.775120   4.056951   4.381512   8.924126
    35  H    1.077908   3.264338   3.242292   2.188033   7.922545
    36  H    3.190098   1.014411   2.120594   3.196115   6.528782
    37  H    3.265160   2.168303   1.077706   2.171251   4.985089
    38  H    6.584889   5.552290   4.898442   5.604645   1.097079
    39  H    6.961435   6.447614   5.690940   6.024308   1.097268
    40  H    8.213100   7.306263   6.616690   7.213594   1.094353
    41  H    8.228774   7.764463   6.711772   7.006214   2.172271
    42  H    7.920423   7.051545   6.066877   6.657358   2.172118
    43  H    4.516677   4.361937   3.352207   3.442418   2.934237
    44  H    7.688770   7.422011   6.136531   6.291182   4.331250
    45  H    6.255884   6.554893   5.192992   4.916158   5.834287
    46  O    3.955367   5.319890   4.354793   3.321039   8.132031
    47  H    4.808899   6.283452   5.317911   4.247121   8.784259
    48  H    3.947501   5.137904   4.294799   3.417419   8.568924
    49  Mo   3.153001   4.283073   3.128153   2.108992   6.124828
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505316   0.000000
    18  C    2.639312   1.384100   0.000000
    19  N    2.558328   1.403666   2.211074   0.000000
    20  C    3.701685   2.264051   2.219674   1.367189   0.000000
    21  N    3.774053   2.289864   1.418540   2.221675   1.353306
    22  H   10.661456   9.899009   8.732807  10.526675   9.867633
    23  H    9.360828   8.581502   7.345841   9.281320   8.631313
    24  H    9.088347   8.433004   7.361189   9.139534   8.630375
    25  H   10.172986   9.120539   7.886318   9.462466   8.550833
    26  H    9.929059   8.983558   7.901344   9.323088   8.545748
    27  H    8.388526   7.152908   5.839110   7.370839   6.314535
    28  H    7.408881   6.598103   5.717788   7.011258   6.487640
    29  H    5.249079   4.218686   3.406206   4.474159   3.935712
    30  H    8.862082   8.195977   6.941248   9.053552   8.504045
    31  H   10.106333   9.501594   8.308898  10.344625   9.813842
    32  H    8.478654   7.986991   6.886998   8.916731   8.539885
    33  H    9.793707   8.865295   7.585039   9.407511   8.606737
    34  H    9.463268   8.683386   7.544268   9.283352   8.645284
    35  H    8.105952   6.939600   5.583816   7.292029   6.314594
    36  H    6.986730   6.325292   5.388381   6.978203   6.579685
    37  H    4.974663   4.033865   3.158534   4.476982   4.041239
    38  H    2.196431   2.828823   3.051809   4.151308   4.895112
    39  H    2.197871   2.833256   3.015477   4.194923   4.926951
    40  H    2.173293   3.478329   4.141176   4.707695   5.741477
    41  H    1.099711   2.136799   3.307987   2.875687   4.087667
    42  H    1.099750   2.135634   3.344779   2.817434   4.054581
    43  H    3.071529   2.220488   1.078011   3.268127   3.243670
    44  H    2.844306   2.154747   3.193185   1.014729   2.120839
    45  H    4.677421   3.299282   3.268639   2.169095   1.078174
    46  O    7.574950   6.087917   5.099056   5.655254   4.313690
    47  H    8.142331   6.640342   5.724667   6.085927   4.720417
    48  H    8.027834   6.564719   5.603295   6.121378   4.814365
    49  Mo   5.754306   4.332723   3.145324   4.295046   3.145205
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.719519   0.000000
    23  H    7.393102   1.773659   0.000000
    24  H    7.512890   1.769024   1.777361   0.000000
    25  H    7.485969   2.499618   2.537591   3.101893   0.000000
    26  H    7.600216   2.501789   3.099588   2.558250   1.756990
    27  H    5.212840   4.781379   3.694736   4.594014   2.823255
    28  H    5.649175   4.247024   3.960948   2.922526   3.848384
    29  H    3.205788   6.350659   5.472206   4.997020   5.410204
    30  H    7.182381   6.518174   4.848986   6.291759   6.419700
    31  H    8.544746   8.003874   6.433758   7.949956   7.924745
    32  H    7.303395   8.140392   6.430321   7.698450   8.045213
    33  H    7.408864   7.801327   6.237983   7.834634   6.945930
    34  H    7.529456   9.195022   7.529753   9.003131   8.459794
    35  H    5.114166   6.458474   4.922459   6.214909   5.041559
    36  H    5.591227   9.630472   7.866954   8.942653   8.869387
    37  H    3.187879   9.470650   7.807749   8.505093   8.420707
    38  H    4.409318  10.153952   8.676859   8.661136   9.930874
    39  H    4.403903   9.195159   7.910616   7.567089   9.155386
    40  H    5.508149  10.921845   9.609645   9.294258  10.902167
    41  H    4.319079  10.857015   9.690004   9.220744  10.431149
    42  H    4.329081  11.672106  10.319362  10.128518  11.112408
    43  H    2.190262   8.057892   6.594512   6.681740   7.424937
    44  H    3.195088  11.447506  10.246622  10.034049  10.374056
    45  H    2.169269  10.338968   9.174519   9.202432   8.811343
    46  O    3.818202   8.534903   7.379511   8.030777   6.466956
    47  H    4.386649   8.663693   7.675865   8.227940   6.459504
    48  H    4.366238   9.189515   7.968445   8.762012   7.118425
    49  Mo   2.113630   7.529710   6.196588   6.673009   5.935031
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.907722   0.000000
    28  H    2.777810   4.221789   0.000000
    29  H    4.930577   4.253893   2.565465   0.000000
    30  H    7.564602   5.216958   7.496748   7.369236   0.000000
    31  H    9.193019   6.707772   9.264294   9.065376   1.773744
    32  H    9.088251   6.528078   8.629444   8.091318   1.777597
    33  H    8.396814   5.183651   8.607745   8.164552   2.534903
    34  H    9.784368   6.488906   9.609858   8.823221   3.099422
    35  H    6.294947   2.612561   6.224262   5.579090   3.543489
    36  H    9.830025   6.548025   8.890588   7.513623   4.061007
    37  H    9.065333   5.872060   7.633763   5.714092   5.497866
    38  H    9.923952   8.158546   7.668527   5.858867   7.361592
    39  H    8.870549   7.770697   6.418803   4.843437   7.632744
    40  H   10.635736   9.397059   8.152755   6.464767   8.840800
    41  H   10.004736   8.838614   7.357620   5.283526   9.660007
    42  H   10.940596   9.180703   8.458969   6.219485   9.452177
    43  H    7.504740   5.502634   5.416157   3.443296   6.042196
    44  H   10.164214   8.313182   7.796078   5.276551  10.044430
    45  H    8.833581   6.530219   6.939982   4.449881   9.158775
    46  O    7.182994   3.829191   6.552396   4.998534   7.255761
    47  H    7.086715   4.059696   6.591370   5.174706   8.024902
    48  H    7.977805   4.418608   7.452788   5.892099   7.319541
    49  Mo   6.419999   3.348447   5.182704   3.339024   6.103038
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769839   0.000000
    33  H    2.502410   3.100996   0.000000
    34  H    2.503170   2.559329   1.757231   0.000000
    35  H    4.707517   4.485786   2.853247   3.948165   0.000000
    36  H    4.305480   3.031451   3.832297   2.731290   4.220591
    37  H    6.361535   5.010452   5.407592   4.918622   4.252800
    38  H    8.438304   6.724878   8.538369   8.015470   7.394223
    39  H    8.963654   7.365056   9.060912   8.853994   7.571189
    40  H    9.973459   8.269207  10.202288   9.731606   8.948023
    41  H   10.986080   9.386320  10.672528  10.440049   8.837878
    42  H   10.569407   8.901222  10.241356   9.751074   8.692272
    43  H    7.445748   6.002380   6.945803   6.921855   5.122809
    44  H   11.304955   9.849486  10.364042  10.183067   8.266035
    45  H   10.436678   9.260451   9.016875   9.120207   6.640440
    46  O    8.395815   7.835611   6.348298   6.990231   3.846760
    47  H    9.202531   8.713590   7.112386   7.866532   4.557757
    48  H    8.280658   7.781470   6.110738   6.641509   3.927693
    49  Mo   7.474962   6.595978   5.938774   6.439502   3.321979
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565583   0.000000
    38  H    5.562200   4.234632   0.000000
    39  H    6.668518   5.212410   1.783477   0.000000
    40  H    7.317972   5.938440   1.768057   1.766791   0.000000
    41  H    8.024602   5.969344   3.093841   2.536971   2.491223
    42  H    7.146695   5.152949   2.536645   3.094737   2.490107
    43  H    4.872522   3.040167   2.758980   2.664264   4.015657
    44  H    7.811375   5.312122   4.705511   4.772966   4.998714
    45  H    7.185909   4.665505   5.945728   5.992507   6.768354
    46  O    6.233418   4.672928   7.884144   7.993036   9.218452
    47  H    7.206219   5.611433   8.624841   8.605647   9.865388
    48  H    5.991065   4.630641   8.218720   8.517151   9.645209
    49  Mo   5.202168   3.374684   5.911586   5.889450   7.218895
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760180   0.000000
    43  H    3.782235   3.851879   0.000000
    44  H    2.940106   2.835182   4.225691   0.000000
    45  H    4.979105   4.928218   4.254361   2.564611   0.000000
    46  O    8.116441   8.015167   5.408446   6.392330   4.005678
    47  H    8.584921   8.608478   6.096629   6.751299   4.255014
    48  H    8.652834   8.367669   5.897822   6.825440   4.476233
    49  Mo   6.321268   6.345908   3.298327   5.216952   3.402043
                   46         47         48         49
    46  O    0.000000
    47  H    0.978345   0.000000
    48  H    0.978785   1.614593   0.000000
    49  Mo   2.171817   2.859993   2.820737   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.496300   -2.710730    2.276380
      2          6           0       -4.135393   -3.178862    0.839254
      3          6           0       -2.763805   -2.739809    0.410129
      4          6           0       -2.343050   -1.705057   -0.404534
      5          7           0       -1.580553   -3.337601    0.874255
      6          6           0       -0.502253   -2.681497    0.356035
      7          7           0       -0.929778   -1.664549   -0.432591
      8          6           0       -3.054874    4.129827    2.007551
      9          6           0       -2.736856    4.297058    0.495490
     10          6           0       -1.614929    3.405339    0.043580
     11          6           0       -1.619615    2.149267   -0.535810
     12          7           0       -0.259263    3.702017    0.249203
     13          6           0        0.509117    2.659620   -0.185884
     14          7           0       -0.292416    1.681037   -0.674251
     15          6           0        4.074955    0.181729    3.413127
     16          6           0        4.806606   -0.369646    2.171809
     17          6           0        3.919886   -0.467110    0.959290
     18          6           0        2.569314   -0.223637    0.779267
     19          7           0        4.390101   -0.853457   -0.305587
     20          6           0        3.357421   -0.842047   -1.201493
     21          7           0        2.219874   -0.461690   -0.574792
     22          1           0       -5.507622   -3.044417    2.530901
     23          1           0       -4.468858   -1.617589    2.354835
     24          1           0       -3.811365   -3.126156    3.026358
     25          1           0       -4.865393   -2.772806    0.130514
     26          1           0       -4.215792   -4.272533    0.775380
     27          1           0       -2.950251   -1.006686   -0.957521
     28          1           0       -1.536448   -4.137990    1.495966
     29          1           0        0.525825   -2.939257    0.551675
     30          1           0       -3.348331    3.098677    2.236875
     31          1           0       -3.883146    4.789103    2.287897
     32          1           0       -2.194352    4.390442    2.636283
     33          1           0       -3.630220    4.058790   -0.092171
     34          1           0       -2.494394    5.346538    0.281285
     35          1           0       -2.471347    1.558514   -0.831530
     36          1           0        0.094586    4.561254    0.656061
     37          1           0        1.585640    2.632517   -0.143284
     38          1           0        3.692060    1.194657    3.237198
     39          1           0        3.239112   -0.464415    3.709540
     40          1           0        4.766637    0.232427    4.259658
     41          1           0        5.217707   -1.363595    2.400777
     42          1           0        5.667057    0.274254    1.938424
     43          1           0        1.843312    0.094241    1.510008
     44          1           0        5.351149   -1.095033   -0.523995
     45          1           0        3.450965   -1.091003   -2.246351
     46          8           0       -0.224011   -0.087433   -3.484435
     47          1           0       -0.374973   -0.839737   -4.091401
     48          1           0       -0.241793    0.764465   -3.966072
     49         42           0        0.278457   -0.224099   -1.375967
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1874195      0.1495718      0.1182994
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2053.3856742723 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51078.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.000476   -0.002768    0.001470 Ang=   0.36 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92542190     A.U. after   15 cycles
            NFock= 15  Conv=0.73D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51078.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000085211   -0.000028382   -0.000099881
      3        6           0.000074698   -0.000088276   -0.000302378
      4        6           0.000092617    0.000175355    0.000299951
      5        7          -0.000216451   -0.000036514    0.000252377
      6        6           0.000267139    0.000351373   -0.000369005
      7        7          -0.000228150   -0.000320200    0.000027396
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000052940   -0.000024023    0.000038604
     10        6          -0.000053643   -0.000303559   -0.000058637
     11        6           0.000128620    0.000026719    0.000036146
     12        7          -0.000008730    0.000082230   -0.000049539
     13        6           0.000179157   -0.000139308   -0.000351339
     14        7          -0.000518919    0.000101096    0.000672562
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000048758    0.000013287   -0.000045532
     17        6           0.000268275    0.000018104   -0.000214951
     18        6          -0.000221221   -0.000328352   -0.000108637
     19        7          -0.000051899    0.000045275    0.000093000
     20        6           0.000066205   -0.000148540   -0.000124935
     21        7          -0.000137061   -0.000126464   -0.000011269
     22        1          -0.000059796   -0.000015214    0.000018542
     23        1          -0.000007538   -0.000060774   -0.000003371
     24        1          -0.000008380   -0.000016577   -0.000029107
     25        1          -0.000028191   -0.000076369    0.000021563
     26        1           0.000015772    0.000000600    0.000022024
     27        1          -0.000076143    0.000039898   -0.000045427
     28        1          -0.000006320   -0.000005283   -0.000012387
     29        1           0.000015860   -0.000024849    0.000031406
     30        1           0.000015362    0.000058637    0.000004326
     31        1          -0.000029475    0.000012979   -0.000008420
     32        1           0.000022917   -0.000000490   -0.000013516
     33        1           0.000000949    0.000097805   -0.000009754
     34        1           0.000062460    0.000003131   -0.000002940
     35        1           0.000017201   -0.000021666   -0.000095202
     36        1           0.000012022    0.000020792   -0.000023415
     37        1           0.000050242    0.000026724    0.000065239
     38        1           0.000022508   -0.000022985   -0.000017117
     39        1           0.000054649    0.000001863   -0.000048028
     40        1           0.000032561   -0.000005308    0.000006881
     41        1           0.000008227   -0.000004496    0.000026226
     42        1           0.000008674   -0.000049336    0.000039316
     43        1           0.000051844    0.000130174    0.000012612
     44        1           0.000011875    0.000028008    0.000009882
     45        1           0.000020738    0.000024795    0.000014787
     46        8          -0.000036864    0.000145101   -0.000251210
     47        1           0.000073773   -0.000118014    0.000042383
     48        1          -0.000175759   -0.000339462    0.000060382
     49       42           0.000477277    0.000807919    0.000326284
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000807919 RMS     0.000156806

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000341823 RMS     0.000090477
 Search for a local minimum.
 Step number  15 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12   13   14   15
 DE= -4.71D-05 DEPred=-5.56D-05 R= 8.47D-01
 TightC=F SS=  1.41D+00  RLast= 1.99D-01 DXNew= 3.0514D+00 5.9647D-01
 Trust test= 8.47D-01 RLast= 1.99D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00144   0.00230   0.00230   0.00231   0.00342
     Eigenvalues ---    0.00375   0.00476   0.00549   0.00668   0.00751
     Eigenvalues ---    0.00855   0.01231   0.01364   0.01384   0.01393
     Eigenvalues ---    0.01478   0.01597   0.01783   0.01840   0.01864
     Eigenvalues ---    0.01871   0.01905   0.01965   0.02047   0.02105
     Eigenvalues ---    0.02154   0.02220   0.02262   0.02315   0.02652
     Eigenvalues ---    0.03051   0.03905   0.04022   0.04050   0.04225
     Eigenvalues ---    0.05007   0.05300   0.05303   0.05325   0.05344
     Eigenvalues ---    0.05358   0.05407   0.05557   0.05561   0.05569
     Eigenvalues ---    0.06931   0.09389   0.09414   0.09474   0.09775
     Eigenvalues ---    0.12587   0.12869   0.12922   0.13099   0.13261
     Eigenvalues ---    0.14492   0.14696   0.15174   0.15875   0.15964
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16008   0.16013   0.16020   0.16062
     Eigenvalues ---    0.16081   0.16225   0.19124   0.20717   0.21425
     Eigenvalues ---    0.22108   0.22782   0.22823   0.23194   0.23221
     Eigenvalues ---    0.23637   0.23882   0.24476   0.24861   0.24928
     Eigenvalues ---    0.26319   0.27385   0.27479   0.28076   0.31828
     Eigenvalues ---    0.32088   0.32168   0.33716   0.33720   0.33763
     Eigenvalues ---    0.33785   0.33842   0.33907   0.34021   0.34029
     Eigenvalues ---    0.34084   0.34096   0.34110   0.34207   0.34238
     Eigenvalues ---    0.34264   0.34390   0.35779   0.36072   0.36197
     Eigenvalues ---    0.36325   0.36363   0.36402   0.39165   0.40112
     Eigenvalues ---    0.40549   0.42790   0.42836   0.43065   0.45235
     Eigenvalues ---    0.45387   0.45424   0.45571   0.45581   0.45611
     Eigenvalues ---    0.49430   0.49818   0.50409   0.53080   0.54381
     Eigenvalues ---    0.54430   0.54857   0.596051000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-6.78847814D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.85505    0.44028   -0.27462   -0.08910    0.06840
 Iteration  1 RMS(Cart)=  0.01400432 RMS(Int)=  0.00005418
 Iteration  2 RMS(Cart)=  0.00009236 RMS(Int)=  0.00001821
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001821
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39510  -0.00012   0.00004   0.00000   0.00000  -6.39510
    Y1       -5.00412  -0.00015   0.00005   0.00000   0.00000  -5.00412
    Z1        5.81250  -0.00002   0.00000   0.00000   0.00000   5.81250
    X8       -3.86645   0.00002  -0.00001   0.00000   0.00000  -3.86645
    Y8        7.95283   0.00012  -0.00003   0.00000   0.00000   7.95283
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00010  -0.00003   0.00000   0.00000   9.87676
   Y15        0.52820  -0.00006  -0.00001   0.00000   0.00000   0.52820
   Z15        4.60240  -0.00019   0.00000   0.00000   0.00000   4.60240
    R1        2.93652   0.00002  -0.00004   0.00013   0.00008   2.93660
    R2        2.06914   0.00006   0.00006   0.00014   0.00016   2.06930
    R3        2.07170  -0.00006  -0.00004  -0.00012  -0.00012   2.07158
    R4        2.07369  -0.00002  -0.00001  -0.00003  -0.00003   2.07367
    R5        2.83973   0.00003   0.00002   0.00003   0.00004   2.83977
    R6        2.07017  -0.00002   0.00000  -0.00003  -0.00002   2.07015
    R7        2.07583   0.00000  -0.00002  -0.00002  -0.00003   2.07579
    R8        2.61262  -0.00008   0.00023  -0.00011   0.00012   2.61275
    R9        2.65428  -0.00003  -0.00011  -0.00016  -0.00027   2.65401
   R10        2.67232  -0.00001   0.00020   0.00000   0.00020   2.67251
   R11        2.03724   0.00009  -0.00008   0.00015   0.00007   2.03731
   R12        2.57846   0.00024  -0.00017   0.00031   0.00013   2.57859
   R13        1.91702   0.00000   0.00001  -0.00003  -0.00002   1.91700
   R14        2.56258  -0.00024  -0.00005  -0.00040  -0.00044   2.56213
   R15        2.03675   0.00002  -0.00005   0.00002  -0.00002   2.03673
   R16        3.97503  -0.00007   0.00107   0.00024   0.00130   3.97633
   R17        2.93695  -0.00004   0.00003  -0.00011  -0.00009   2.93686
   R18        2.07180  -0.00006  -0.00001  -0.00011  -0.00009   2.07170
   R19        2.06946   0.00002  -0.00001   0.00004   0.00001   2.06948
   R20        2.07330   0.00001   0.00002   0.00004   0.00005   2.07335
   R21        2.83969   0.00001   0.00015  -0.00006   0.00010   2.83979
   R22        2.07028  -0.00002   0.00003  -0.00003   0.00000   2.07027
   R23        2.07533   0.00001  -0.00003   0.00003   0.00000   2.07533
   R24        2.61400  -0.00018   0.00033  -0.00026   0.00007   2.61407
   R25        2.65110   0.00010  -0.00025   0.00011  -0.00014   2.65096
   R26        2.67239  -0.00025   0.00031  -0.00042  -0.00011   2.67228
   R27        2.03695   0.00001  -0.00001  -0.00001  -0.00002   2.03693
   R28        2.58160   0.00000  -0.00003   0.00000  -0.00002   2.58158
   R29        1.91696   0.00001   0.00000   0.00002   0.00002   1.91698
   R30        2.56236  -0.00008  -0.00007  -0.00016  -0.00023   2.56213
   R31        2.03657   0.00004  -0.00006   0.00011   0.00006   2.03663
   R32        3.98542  -0.00005   0.00071  -0.00045   0.00026   3.98568
   R33        2.91545   0.00013  -0.00002   0.00034   0.00031   2.91576
   R34        2.07318  -0.00003   0.00003  -0.00008  -0.00004   2.07314
   R35        2.07354  -0.00006   0.00000  -0.00010  -0.00007   2.07346
   R36        2.06803   0.00003   0.00002   0.00007   0.00006   2.06809
   R37        2.84463   0.00008   0.00006   0.00007   0.00013   2.84477
   R38        2.07815   0.00001  -0.00003   0.00003   0.00000   2.07816
   R39        2.07823  -0.00004  -0.00003  -0.00010  -0.00013   2.07810
   R40        2.61557   0.00013   0.00001   0.00004   0.00005   2.61562
   R41        2.65254  -0.00009   0.00013  -0.00009   0.00004   2.65259
   R42        2.68065  -0.00012   0.00005  -0.00034  -0.00029   2.68036
   R43        2.03715   0.00002  -0.00004   0.00005   0.00002   2.03716
   R44        2.58361   0.00007  -0.00012   0.00013   0.00001   2.58362
   R45        1.91756   0.00000   0.00000   0.00000   0.00000   1.91756
   R46        2.55738   0.00018  -0.00010   0.00028   0.00018   2.55756
   R47        2.03745  -0.00002  -0.00001  -0.00003  -0.00004   2.03741
   R48        3.99418  -0.00001  -0.00039  -0.00028  -0.00067   3.99352
   R49        1.84880   0.00004  -0.00011   0.00006  -0.00005   1.84876
   R50        1.84964  -0.00031   0.00018  -0.00028  -0.00010   1.84954
   R51        4.10414   0.00017   0.00383  -0.00087   0.00295   4.10709
    A1        1.91525  -0.00001   0.00003  -0.00004   0.00001   1.91527
    A2        1.93988   0.00001  -0.00001   0.00008   0.00005   1.93992
    A3        1.95310  -0.00004   0.00003  -0.00018  -0.00015   1.95295
    A4        1.88637   0.00000  -0.00001  -0.00001  -0.00002   1.88635
    A5        1.87786   0.00002  -0.00010   0.00004  -0.00003   1.87783
    A6        1.88909   0.00002   0.00005   0.00012   0.00014   1.88923
    A7        1.96933  -0.00017  -0.00017  -0.00084  -0.00101   1.96832
    A8        1.90911   0.00003  -0.00006   0.00007   0.00001   1.90913
    A9        1.91422   0.00005   0.00002   0.00011   0.00012   1.91434
   A10        1.89143   0.00010  -0.00016   0.00062   0.00046   1.89190
   A11        1.91887   0.00004   0.00029   0.00013   0.00043   1.91930
   A12        1.85735  -0.00004   0.00010  -0.00004   0.00005   1.85740
   A13        2.29792   0.00004   0.00013  -0.00003   0.00009   2.29801
   A14        2.15340  -0.00007  -0.00009  -0.00018  -0.00028   2.15312
   A15        1.83058   0.00003  -0.00009   0.00004  -0.00005   1.83053
   A16        1.91482  -0.00006   0.00009  -0.00027  -0.00018   1.91464
   A17        2.23405   0.00002   0.00013   0.00010   0.00024   2.23429
   A18        2.13431   0.00005  -0.00023   0.00017  -0.00006   2.13425
   A19        1.91303  -0.00002   0.00000   0.00020   0.00019   1.91323
   A20        2.18332   0.00001  -0.00002  -0.00010  -0.00012   2.18320
   A21        2.18682   0.00001   0.00002  -0.00011  -0.00009   2.18673
   A22        1.90957  -0.00011   0.00030  -0.00047  -0.00017   1.90940
   A23        2.17715   0.00002  -0.00028  -0.00001  -0.00028   2.17687
   A24        2.19646   0.00009  -0.00002   0.00047   0.00045   2.19691
   A25        1.85674   0.00016  -0.00029   0.00052   0.00022   1.85696
   A26        2.21750   0.00003  -0.00127  -0.00042  -0.00169   2.21581
   A27        2.20591  -0.00020   0.00140  -0.00010   0.00126   2.20718
   A28        1.93851   0.00004   0.00002   0.00016   0.00017   1.93867
   A29        1.91670  -0.00003  -0.00002  -0.00019  -0.00020   1.91650
   A30        1.95141  -0.00003  -0.00002  -0.00009  -0.00010   1.95130
   A31        1.88622   0.00000   0.00007  -0.00001   0.00005   1.88627
   A32        1.88966   0.00000   0.00003   0.00001   0.00003   1.88968
   A33        1.87917   0.00003  -0.00008   0.00012   0.00006   1.87924
   A34        1.96222  -0.00004   0.00035  -0.00054  -0.00016   1.96207
   A35        1.90881  -0.00001  -0.00005   0.00007   0.00002   1.90883
   A36        1.91534   0.00004  -0.00012   0.00021   0.00007   1.91541
   A37        1.89489   0.00006  -0.00028   0.00056   0.00028   1.89516
   A38        1.92153  -0.00004   0.00003  -0.00031  -0.00028   1.92124
   A39        1.85797  -0.00002   0.00005   0.00004   0.00009   1.85806
   A40        2.29465   0.00009   0.00000   0.00018   0.00017   2.29482
   A41        2.15544  -0.00013   0.00009  -0.00044  -0.00034   2.15510
   A42        1.83040   0.00004  -0.00006   0.00020   0.00013   1.83053
   A43        1.91610  -0.00008   0.00004  -0.00048  -0.00043   1.91566
   A44        2.23350   0.00011  -0.00019   0.00050   0.00030   2.23380
   A45        2.13325  -0.00003   0.00015   0.00001   0.00016   2.13341
   A46        1.91290  -0.00002   0.00003   0.00010   0.00014   1.91304
   A47        2.18339   0.00002   0.00002   0.00007   0.00009   2.18347
   A48        2.18689   0.00000  -0.00005  -0.00017  -0.00022   2.18667
   A49        1.91018  -0.00018   0.00026  -0.00062  -0.00036   1.90982
   A50        2.17540   0.00003  -0.00020  -0.00002  -0.00022   2.17518
   A51        2.19761   0.00015  -0.00006   0.00064   0.00058   2.19819
   A52        1.85517   0.00024  -0.00028   0.00080   0.00052   1.85569
   A53        2.19655   0.00000  -0.00036  -0.00001  -0.00040   2.19615
   A54        2.22909  -0.00023   0.00062  -0.00072  -0.00009   2.22900
   A55        1.94600  -0.00001   0.00000  -0.00008  -0.00007   1.94593
   A56        1.94781  -0.00005   0.00003  -0.00019  -0.00017   1.94764
   A57        1.91687  -0.00001   0.00013  -0.00007   0.00008   1.91694
   A58        1.89775   0.00004   0.00002   0.00024   0.00024   1.89799
   A59        1.87745   0.00002  -0.00015   0.00021   0.00007   1.87752
   A60        1.87526   0.00002  -0.00005  -0.00008  -0.00014   1.87512
   A61        1.97347   0.00006  -0.00009  -0.00020  -0.00028   1.97319
   A62        1.91004  -0.00004   0.00000  -0.00032  -0.00033   1.90972
   A63        1.90980  -0.00002   0.00002   0.00015   0.00017   1.90997
   A64        1.90646  -0.00001  -0.00005  -0.00003  -0.00009   1.90637
   A65        1.90483   0.00001   0.00010   0.00048   0.00058   1.90541
   A66        1.85552   0.00000   0.00003  -0.00007  -0.00004   1.85548
   A67        2.30254  -0.00013   0.00012  -0.00079  -0.00066   2.30187
   A68        2.14878   0.00016  -0.00004   0.00089   0.00085   2.14963
   A69        1.83184  -0.00003  -0.00008  -0.00010  -0.00018   1.83166
   A70        1.91241   0.00008   0.00005   0.00019   0.00024   1.91264
   A71        2.24063  -0.00009   0.00011  -0.00047  -0.00036   2.24027
   A72        2.13014   0.00001  -0.00016   0.00029   0.00013   2.13028
   A73        1.91258   0.00003  -0.00002   0.00008   0.00006   1.91265
   A74        2.18554  -0.00003  -0.00004  -0.00016  -0.00020   2.18534
   A75        2.18501   0.00000   0.00006   0.00007   0.00014   2.18515
   A76        1.91112  -0.00001   0.00012  -0.00014  -0.00003   1.91110
   A77        2.17436  -0.00001   0.00010   0.00015   0.00025   2.17461
   A78        2.19766   0.00002  -0.00022  -0.00002  -0.00024   2.19742
   A79        1.85682  -0.00006  -0.00007  -0.00002  -0.00009   1.85673
   A80        2.17636  -0.00001  -0.00061  -0.00044  -0.00104   2.17532
   A81        2.24996   0.00008   0.00068   0.00048   0.00115   2.25111
   A82        1.94033  -0.00003   0.00045  -0.00009   0.00037   1.94071
   A83        2.20138  -0.00027  -0.00103  -0.00225  -0.00327   2.19811
   A84        2.13731   0.00031   0.00075   0.00254   0.00331   2.14062
   A85        1.89009  -0.00006   0.00180   0.00164   0.00350   1.89359
   A86        1.85524   0.00007   0.00044  -0.00216  -0.00181   1.85343
   A87        1.92367  -0.00032   0.00244  -0.01050  -0.00799   1.91569
   A88        1.79677   0.00022   0.00095   0.00231   0.00324   1.80000
   A89        1.77578   0.00019   0.00046   0.00084   0.00133   1.77711
   A90        2.19886  -0.00005  -0.00528   0.00883   0.00348   2.20234
    D1        3.12741   0.00002   0.00041  -0.00039   0.00001   3.12742
    D2        1.02065  -0.00001   0.00078  -0.00068   0.00008   1.02073
    D3       -1.01024  -0.00001   0.00068  -0.00073  -0.00006  -1.01030
    D4        1.04188   0.00002   0.00041  -0.00039  -0.00001   1.04187
    D5       -1.06488  -0.00001   0.00077  -0.00068   0.00007  -1.06482
    D6       -3.09577  -0.00001   0.00068  -0.00073  -0.00007  -3.09585
    D7       -1.07247   0.00001   0.00033  -0.00048  -0.00011  -1.07259
    D8        3.10395  -0.00002   0.00069  -0.00076  -0.00004   3.10391
    D9        1.07306  -0.00002   0.00060  -0.00081  -0.00018   1.07288
   D10       -1.76401   0.00005   0.00017   0.00746   0.00762  -1.75639
   D11        1.31430   0.00000  -0.00130   0.00340   0.00210   1.31639
   D12        0.35281   0.00004  -0.00013   0.00744   0.00731   0.36012
   D13       -2.85206  -0.00001  -0.00160   0.00338   0.00178  -2.85028
   D14        2.37623   0.00007   0.00005   0.00781   0.00786   2.38409
   D15       -0.82864   0.00002  -0.00142   0.00375   0.00234  -0.82631
   D16        3.08089   0.00008  -0.00082   0.00028  -0.00055   3.08033
   D17       -0.06136  -0.00004  -0.00227  -0.00278  -0.00506  -0.06642
   D18       -0.00604   0.00012   0.00045   0.00378   0.00423  -0.00181
   D19        3.13490   0.00000  -0.00100   0.00073  -0.00028   3.13462
   D20       -3.09144  -0.00006   0.00073  -0.00031   0.00042  -3.09101
   D21        0.05530   0.00001   0.00123   0.00171   0.00294   0.05824
   D22        0.00125  -0.00010  -0.00040  -0.00345  -0.00384  -0.00259
   D23       -3.13520  -0.00003   0.00010  -0.00142  -0.00132  -3.13652
   D24        0.00865  -0.00011  -0.00035  -0.00279  -0.00313   0.00552
   D25       -3.05307  -0.00012   0.00227  -0.00283  -0.00058  -3.05366
   D26       -3.13233   0.00001   0.00101   0.00006   0.00107  -3.13126
   D27        0.08913  -0.00001   0.00363   0.00001   0.00361   0.09275
   D28        0.00419   0.00003   0.00020   0.00183   0.00202   0.00622
   D29       -3.13931   0.00006   0.00038   0.00142   0.00179  -3.13752
   D30        3.14063  -0.00003  -0.00030  -0.00020  -0.00050   3.14013
   D31       -0.00288  -0.00001  -0.00012  -0.00060  -0.00073  -0.00361
   D32       -0.00774   0.00004   0.00009   0.00056   0.00064  -0.00710
   D33        3.05467   0.00007  -0.00260   0.00058  -0.00206   3.05261
   D34        3.13579   0.00002  -0.00010   0.00097   0.00088   3.13667
   D35       -0.08498   0.00005  -0.00278   0.00099  -0.00182  -0.08680
   D36        0.95061  -0.00005   0.00158   0.00306   0.00460   0.95521
   D37        2.87100   0.00020   0.00360   0.00540   0.00897   2.87997
   D38       -0.97800  -0.00008  -0.00127   0.00639   0.00518  -0.97282
   D39       -2.09575  -0.00008   0.00477   0.00299   0.00772  -2.08803
   D40       -0.17536   0.00017   0.00678   0.00533   0.01209  -0.16327
   D41        2.25883  -0.00011   0.00192   0.00632   0.00830   2.26712
   D42       -1.04555  -0.00003   0.00009  -0.00035  -0.00027  -1.04582
   D43        1.06071   0.00002  -0.00007   0.00006   0.00000   1.06071
   D44        3.09282   0.00002  -0.00012   0.00027   0.00015   3.09297
   D45       -3.13097  -0.00003   0.00000  -0.00032  -0.00030  -3.13128
   D46       -1.02471   0.00002  -0.00016   0.00009  -0.00004  -1.02475
   D47        1.00739   0.00002  -0.00020   0.00030   0.00012   1.00751
   D48        1.06739  -0.00003   0.00013  -0.00029  -0.00019   1.06720
   D49       -3.10953   0.00002  -0.00003   0.00012   0.00008  -3.10946
   D50       -1.07743   0.00002  -0.00007   0.00033   0.00023  -1.07720
   D51        1.65238  -0.00003   0.00090  -0.00723  -0.00632   1.64607
   D52       -1.39783  -0.00006   0.00056  -0.00630  -0.00573  -1.40356
   D53       -0.46187  -0.00004   0.00093  -0.00737  -0.00644  -0.46831
   D54        2.77110  -0.00007   0.00059  -0.00643  -0.00585   2.76525
   D55       -2.48946  -0.00003   0.00102  -0.00757  -0.00654  -2.49600
   D56        0.74351  -0.00006   0.00068  -0.00663  -0.00595   0.73755
   D57       -3.05592  -0.00001   0.00027   0.00102   0.00129  -3.05463
   D58        0.05756   0.00003   0.00035   0.00232   0.00266   0.06022
   D59        0.00686   0.00002   0.00057   0.00019   0.00076   0.00762
   D60        3.12034   0.00005   0.00065   0.00149   0.00214   3.12247
   D61        3.06619   0.00003  -0.00012  -0.00060  -0.00072   3.06547
   D62       -0.07876   0.00001  -0.00021  -0.00109  -0.00130  -0.08006
   D63       -0.00460   0.00000  -0.00039   0.00011  -0.00027  -0.00488
   D64        3.13363  -0.00002  -0.00047  -0.00037  -0.00085   3.13278
   D65       -0.00667  -0.00002  -0.00055  -0.00043  -0.00098  -0.00765
   D66        3.06547   0.00005  -0.00106   0.00045  -0.00059   3.06488
   D67       -3.12206  -0.00006  -0.00061  -0.00164  -0.00226  -3.12433
   D68       -0.04992   0.00002  -0.00112  -0.00076  -0.00188  -0.05180
   D69        0.00057  -0.00001   0.00005  -0.00039  -0.00034   0.00023
   D70        3.14059   0.00000  -0.00001   0.00038   0.00037   3.14096
   D71       -3.13766   0.00001   0.00014   0.00010   0.00024  -3.13742
   D72        0.00236   0.00002   0.00008   0.00086   0.00094   0.00331
   D73        0.00365   0.00002   0.00030   0.00049   0.00079   0.00445
   D74       -3.06678  -0.00007   0.00086  -0.00045   0.00041  -3.06637
   D75       -3.13634   0.00001   0.00036  -0.00028   0.00008  -3.13627
   D76        0.07641  -0.00008   0.00092  -0.00122  -0.00030   0.07611
   D77       -0.79284   0.00010   0.00552   0.00278   0.00829  -0.78455
   D78       -2.75265  -0.00006   0.00398   0.00354   0.00750  -2.74515
   D79        1.23413  -0.00020   0.00929  -0.00799   0.00131   1.23544
   D80        2.26445   0.00020   0.00487   0.00392   0.00878   2.27323
   D81        0.30465   0.00005   0.00333   0.00467   0.00799   0.31263
   D82       -1.99176  -0.00009   0.00864  -0.00686   0.00180  -1.98997
   D83       -1.05986  -0.00001  -0.00078   0.00095   0.00019  -1.05966
   D84        3.09395  -0.00001  -0.00065   0.00136   0.00073   3.09468
   D85        1.06725   0.00002  -0.00069   0.00154   0.00087   1.06812
   D86        1.06624   0.00000  -0.00073   0.00107   0.00033   1.06657
   D87       -1.06314  -0.00001  -0.00060   0.00148   0.00087  -1.06227
   D88       -3.08984   0.00003  -0.00064   0.00166   0.00101  -3.08883
   D89       -3.13919  -0.00001  -0.00069   0.00079   0.00010  -3.13910
   D90        1.01461  -0.00002  -0.00056   0.00120   0.00063   1.01525
   D91       -1.01209   0.00002  -0.00060   0.00138   0.00077  -1.01132
   D92       -0.07036   0.00000   0.00060  -0.00666  -0.00606  -0.07642
   D93        3.06265   0.00001   0.00105  -0.00486  -0.00381   3.05884
   D94        2.06102  -0.00002   0.00050  -0.00723  -0.00673   2.05429
   D95       -1.08915   0.00000   0.00094  -0.00543  -0.00448  -1.09363
   D96       -2.20026  -0.00002   0.00056  -0.00706  -0.00651  -2.20676
   D97        0.93276   0.00000   0.00100  -0.00526  -0.00426   0.92850
   D98        3.13703   0.00001   0.00083  -0.00031   0.00053   3.13757
   D99       -0.00855   0.00007   0.00008   0.00273   0.00282  -0.00573
   D100       0.00288  -0.00001   0.00045  -0.00187  -0.00142   0.00146
   D101       3.14048   0.00005  -0.00030   0.00117   0.00086   3.14134
   D102      -3.13684  -0.00002  -0.00069  -0.00051  -0.00121  -3.13805
   D103      -0.00537  -0.00002  -0.00059  -0.00117  -0.00176  -0.00713
   D104      -0.00186  -0.00001  -0.00034   0.00087   0.00052  -0.00133
   D105       3.12962  -0.00001  -0.00025   0.00022  -0.00003   3.12958
   D106      -0.00288   0.00002  -0.00039   0.00221   0.00181  -0.00107
   D107      -3.13473  -0.00001  -0.00169   0.00101  -0.00070  -3.13543
   D108      -3.14078  -0.00003   0.00030  -0.00060  -0.00030  -3.14108
   D109       0.01055  -0.00007  -0.00100  -0.00180  -0.00281   0.00774
   D110       0.00010   0.00003   0.00011   0.00051   0.00061   0.00071
   D111       3.13229   0.00000  -0.00008  -0.00056  -0.00064   3.13165
   D112      -3.13138   0.00002   0.00001   0.00116   0.00117  -3.13021
   D113       0.00082   0.00000  -0.00017   0.00009  -0.00008   0.00073
   D114       0.00167  -0.00003   0.00017  -0.00164  -0.00146   0.00021
   D115       3.13297   0.00001   0.00154  -0.00037   0.00118   3.13415
   D116      -3.13037   0.00000   0.00036  -0.00055  -0.00019  -3.13056
   D117       0.00093   0.00004   0.00173   0.00072   0.00245   0.00338
   D118      -1.13738  -0.00013   0.00138   0.00375   0.00509  -1.13229
   D119       0.84797  -0.00008   0.00393   0.00571   0.00964   0.85761
   D120       2.85779   0.00034   0.00226   0.01421   0.01652   2.87432
   D121       2.01623  -0.00018  -0.00023   0.00226   0.00200   2.01822
   D122      -2.28161  -0.00013   0.00232   0.00423   0.00655  -2.27506
   D123      -0.27179   0.00030   0.00065   0.01273   0.01343  -0.25835
   D124      -0.77638   0.00005  -0.00344   0.00405   0.00056  -0.77583
   D125      -2.77867   0.00016  -0.00689   0.00595  -0.00090  -2.77957
   D126       1.48503  -0.00028  -0.00551  -0.00308  -0.00858   1.47645
   D127       2.47193   0.00000  -0.00630   0.00141  -0.00494   2.46699
   D128       0.46964   0.00010  -0.00975   0.00331  -0.00640   0.46324
   D129      -1.54984  -0.00033  -0.00837  -0.00572  -0.01408  -1.56392
         Item               Value     Threshold  Converged?
 Maximum Force            0.000343     0.000450     YES
 RMS     Force            0.000090     0.000300     YES
 Maximum Displacement     0.056505     0.001800     NO 
 RMS     Displacement     0.014021     0.001200     NO 
 Predicted change in Energy=-1.681608D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384143   -2.648066    3.075843
      2          6           0       -3.327222   -3.088596    1.586696
      3          6           0       -2.080741   -2.621749    0.889145
      4          6           0       -1.849780   -1.563272    0.030144
      5          7           0       -0.820428   -3.210244    1.083403
      6          6           0        0.118856   -2.529215    0.365150
      7          7           0       -0.474370   -1.503250   -0.293434
      8          6           0       -2.046038    4.208457    2.700648
      9          6           0       -2.068749    4.417506    1.160821
     10          6           0       -1.068257    3.550376    0.449930
     11          6           0       -1.191061    2.306417   -0.142538
     12          7           0        0.296489    3.861088    0.355858
     13          6           0        0.957996    2.838230   -0.262559
     14          7           0        0.076346    1.859038   -0.582124
     15          6           0        5.226558    0.279511    2.435488
     16          6           0        5.677103   -0.231678    1.051149
     17          6           0        4.552097   -0.300228    0.053226
     18          6           0        3.193338   -0.066165    0.174854
     19          7           0        4.741192   -0.642931   -1.294786
     20          6           0        3.540251   -0.614986   -1.947609
     21          7           0        2.562418   -0.264991   -1.079829
     22          1           0       -4.315784   -3.000825    3.530475
     23          1           0       -3.353419   -1.556036    3.166711
     24          1           0       -2.552481   -3.064775    3.657942
     25          1           0       -4.194158   -2.682676    1.054044
     26          1           0       -3.406579   -4.182221    1.521084
     27          1           0       -2.566157   -0.863056   -0.368343
     28          1           0       -0.639226   -4.022218    1.663867
     29          1           0        1.167446   -2.776621    0.335450
     30          1           0       -2.276330    3.168672    2.960806
     31          1           0       -2.796138    4.851147    3.173498
     32          1           0       -1.069845    4.462859    3.132050
     33          1           0       -3.068037    4.184144    0.777185
     34          1           0       -1.884808    5.474699    0.927176
     35          1           0       -2.082319    1.711030   -0.256705
     36          1           0        0.724520    4.716828    0.692827
     37          1           0        2.017335    2.824999   -0.460403
     38          1           0        4.814553    1.294442    2.374634
     39          1           0        4.473510   -0.380450    2.884134
     40          1           0        6.082712    0.310719    3.116449
     41          1           0        6.127245   -1.229281    1.158520
     42          1           0        6.468350    0.423592    0.658909
     43          1           0        2.640241    0.222209    1.054087
     44          1           0        5.633966   -0.867251   -1.721765
     45          1           0        3.408077   -0.830403   -2.995721
     46          8           0       -0.463459    0.146120   -3.379366
     47          1           0       -0.736408   -0.598446   -3.952282
     48          1           0       -0.600248    1.005658   -3.827029
     49         42           0        0.493214   -0.024235   -1.435315
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553984   0.000000
     3  C    2.545819   1.502743   0.000000
     4  C    3.578733   2.632926   1.382606   0.000000
     5  N    3.295223   2.559710   1.404440   2.209397   0.000000
     6  C    4.430912   3.698721   2.263043   2.218288   1.364530
     7  N    4.596674   3.766560   2.286911   1.414234   2.220195
     8  C    6.995942   7.491949   7.066432   6.362623   7.691211
     9  C    7.437734   7.622775   7.044506   6.090656   7.729610
    10  C    7.118949   7.104302   6.270021   5.190029   6.794755
    11  C    6.301943   6.054717   5.112995   3.929151   5.663378
    12  N    7.957038   7.933747   6.925517   5.842623   7.195871
    13  C    7.752324   7.543878   6.353874   5.229006   6.446584
    14  N    6.757935   6.384915   5.186050   3.974549   5.410712
    15  C    9.117287   9.232103   8.012808   7.697797   7.111439
    16  C    9.593982   9.461853   8.119287   7.711651   7.147783
    17  C    8.810928   8.497658   7.076917   6.525323   6.196248
    18  C    7.638403   7.324349   5.903993   5.262633   5.178901
    19  N    9.441612   8.909743   7.431288   6.785527   6.571035
    20  C    8.792935   8.110009   6.608315   5.819208   5.910831
    21  N    7.636115   7.054854   5.566875   4.731286   4.979733
    22  H    1.095028   2.182484   3.480767   4.516642   4.271947
    23  H    1.096234   2.201334   2.818290   3.478367   3.673230
    24  H    1.097337   2.211527   2.843422   3.988636   3.106352
    25  H    2.178301   1.095476   2.120715   2.792408   3.414856
    26  H    2.184356   1.098462   2.142957   3.391964   2.797227
    27  H    3.964566   3.058501   2.215831   1.078096   3.265644
    28  H    3.378837   2.846564   2.153944   3.190753   1.014433
    29  H    5.314436   4.676000   3.298678   3.266355   2.167742
    30  H    5.922408   6.491991   6.152967   5.582295   6.806971
    31  H    7.522864   8.114155   7.846926   7.205626   8.559087
    32  H    7.478261   8.031708   7.499613   6.822344   7.945796
    33  H    7.215458   7.322242   6.878042   5.922416   7.734500
    34  H    8.534874   8.708934   8.098907   7.094993   8.751317
    35  H    5.639356   5.290020   4.481735   3.295059   5.254255
    36  H    8.763648   8.839697   7.858927   6.819518   8.085659
    37  H    8.463772   8.229551   6.948566   5.869594   6.845466
    38  H    9.124345   9.280106   8.067733   7.620794   7.328880
    39  H    8.180559   8.358757   7.208440   7.037636   6.267069
    40  H    9.918538  10.121380   8.955569   8.715592   8.011479
    41  H    9.805895   9.645068   8.329620   8.063356   7.224958
    42  H   10.599446  10.447463   9.078219   8.575211   8.155443
    43  H    6.972745   6.845124   5.513889   4.939300   4.874303
    44  H   10.368926   9.807302   8.331375   7.717517   7.417397
    45  H    9.289889   8.453534   6.959039   6.110484   6.339018
    46  O    7.616272   6.582272   5.338248   4.058161   5.595437
    47  H    7.784984   6.602533   5.416678   4.246198   5.673329
    48  H    8.291526   7.314897   6.131251   4.799845   6.475697
    49  Mo   6.501455   5.754875   4.333063   3.163198   4.268518
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.355823   0.000000
     8  C    7.452352   6.637640   0.000000
     9  C    7.326367   6.301766   1.554118   0.000000
    10  C    6.194987   5.142415   2.540641   1.502752   0.000000
    11  C    5.035570   3.879430   3.525968   2.631687   1.383305
    12  N    6.392778   5.458197   3.332587   2.559671   1.402827
    13  C    5.468788   4.571769   4.436478   3.698825   2.262851
    14  N    4.489533   3.419300   4.560797   3.766304   2.288203
    15  C    6.185778   6.567026   8.270283   8.483471   7.366526
    16  C    6.053377   6.423816   9.059943   9.034664   7.756628
    17  C    4.971851   5.180039   8.418579   8.204839   6.824435
    18  C    3.944017   3.966937   7.218247   6.983194   5.596091
    19  N    5.261126   5.380050   9.250187   8.832515   7.374114
    20  C    4.551820   4.431985   8.722300   8.151637   6.658587
    21  N    3.631208   3.372504   7.452625   6.956580   5.484432
    22  H    5.468797   5.623298   7.603559   8.105311   7.934383
    23  H    4.566456   4.501590   5.929236   6.430955   6.219189
    24  H    4.273798   4.729723   7.353422   7.902794   7.500300
    25  H    4.370379   4.128385   7.403610   7.412244   6.999082
    26  H    4.061688   4.366602   8.581720   8.710619   8.149122
    27  H    3.243978   2.188842   5.950586   5.519972   4.731982
    28  H    2.119059   3.194277   8.414158   8.574704   7.681269
    29  H    1.077790   2.170836   8.044374   7.931561   6.711361
    30  H    6.703750   5.971933   1.096298   2.200596   2.812407
    31  H    8.417468   7.601881   1.095120   2.183577   3.477845
    32  H    7.613005   6.905287   1.097170   2.210341   2.833089
    33  H    7.442798   6.341906   2.178252   1.095542   2.123176
    34  H    8.270017   7.222949   2.185078   1.098217   2.144186
    35  H    4.817837   3.594224   3.870968   3.055255   2.216044
    36  H    7.278691   6.410882   3.459158   2.847975   2.152593
    37  H    5.740503   4.997020   5.330779   4.675524   3.297841
    38  H    6.380278   6.551212   7.460930   7.655502   6.587957
    39  H    5.470419   5.986580   7.974726   8.294055   7.217197
    40  H    7.155589   7.610066   9.024514   9.334693   8.291084
    41  H    6.198387   6.764950   9.937289   9.952915   8.667322
    42  H    7.008668   7.267808   9.538800   9.438502   8.162162
    43  H    3.795043   3.807075   6.368874   6.307654   5.019428
    44  H    6.126481   6.305267  10.212885   9.775979   8.315737
    45  H    5.000039   4.777915   9.358745   8.649452   7.148518
    46  O    4.638740   3.499074   7.481558   6.437002   5.159288
    47  H    4.806200   3.778161   8.311614   7.285515   6.058244
    48  H    5.530534   4.335523   7.413420   6.218991   4.998700
    49  Mo   3.107530   2.104185   6.439695   5.747403   4.332457
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208666   0.000000
    13  C    2.217132   1.366114   0.000000
    14  N    1.414109   2.221818   1.355819   0.000000
    15  C    7.206969   6.438799   5.661018   6.174590   0.000000
    16  C    7.418793   6.795967   5.781015   6.197351   1.542951
    17  C    6.310054   5.959726   4.781966   5.009835   2.542865
    18  C    4.995281   4.883422   3.691015   3.740997   3.060055
    19  N    6.724430   6.539586   5.243715   5.341210   3.873166
    20  C    5.846211   5.988588   4.629485   4.470345   4.780720
    21  N    4.645348   4.921398   3.587768   3.307532   4.444274
    22  H    7.170895   8.856472   8.734668   7.734504  10.149674
    23  H    5.526795   7.111114   7.046826   6.122073   8.804540
    24  H    6.719138   8.184618   7.908176   7.009481   8.555237
    25  H    5.944867   7.967071   7.665411   6.445263   9.971601
    26  H    7.055394   8.931141   8.456809   7.283616   9.760852
    27  H    3.462287   5.571062   5.111786   3.799779   8.360223
    28  H    6.604487   8.045680   7.302601   6.336063   7.314895
    29  H    5.623905   6.694637   5.650490   4.849926   5.497862
    30  H    3.398828   3.726203   4.578224   4.450008   8.057080
    31  H    4.477502   4.299262   5.472828   5.595407   9.263270
    32  H    3.922736   3.152180   4.274918   4.678538   7.591462
    33  H    2.809766   3.406158   4.370525   4.140166   9.316460
    34  H    3.415199   2.772761   4.055610   4.381451   8.935128
    35  H    1.077897   3.264462   3.242550   2.188068   7.919396
    36  H    3.190198   1.014421   2.120472   3.195714   6.557057
    37  H    3.265543   2.168196   1.077737   2.171482   5.016454
    38  H    6.589966   5.574588   4.920478   5.613536   1.097059
    39  H    6.961851   6.467637   5.711428   6.030365   1.097229
    40  H    8.216543   7.328463   6.638428   7.221715   1.094387
    41  H    8.231131   7.781634   6.729431   7.012912   2.172173
    42  H    7.928046   7.071073   6.086344   6.667712   2.172335
    43  H    4.522688   4.384305   3.377435   3.453976   2.932676
    44  H    7.690716   7.427137   6.142033   6.294329   4.331720
    45  H    6.255587   6.551729   5.189599   4.915179   5.834107
    46  O    3.958958   5.322631   4.356888   3.324161   8.136744
    47  H    4.812389   6.286047   5.319380   4.249443   8.782446
    48  H    3.951773   5.143361   4.300220   3.422784   8.584758
    49  Mo   3.152775   4.282842   3.128112   2.109131   6.122085
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505386   0.000000
    18  C    2.639011   1.384126   0.000000
    19  N    2.558998   1.403688   2.210962   0.000000
    20  C    3.702109   2.264121   2.219550   1.367194   0.000000
    21  N    3.774048   2.289951   1.418387   2.221734   1.353401
    22  H   10.661755   9.900697   8.732659  10.529560   9.870102
    23  H    9.369090   8.588831   7.350575   9.287704   8.635075
    24  H    9.085585   8.432777   7.357853   9.142894   8.633948
    25  H   10.170997   9.120015   7.886330   9.461397   8.550224
    26  H    9.916698   8.975801   7.893868   9.318899   8.544907
    27  H    8.388380   7.152904   5.839681   7.369131   6.312197
    28  H    7.391862   6.587656   5.705792   7.008717   6.489994
    29  H    5.227425   4.203337   3.387714   4.470120   3.938938
    30  H    8.858118   8.192356   6.938513   9.048977   8.499483
    31  H   10.106201   9.501017   8.309371  10.342234   9.810921
    32  H    8.478805   7.985761   6.887074   8.912582   8.534660
    33  H    9.800613   8.871310   7.591623   9.411576   8.609623
    34  H    9.474208   8.691796   7.553458   9.287970   8.647538
    35  H    8.105136   6.939503   5.583657   7.292397   6.315283
    36  H    7.010291   6.342735   5.407437   6.986506   6.582437
    37  H    5.002197   4.056585   3.185179   4.487999   4.045312
    38  H    2.196509   2.828567   3.052642   4.150113   4.894032
    39  H    2.197863   2.833134   3.012941   4.195702   4.926633
    40  H    2.173517   3.478415   4.140472   4.708303   5.741578
    41  H    1.099712   2.136798   3.305790   2.878134   4.088757
    42  H    1.099683   2.136069   3.346621   2.817351   4.055409
    43  H    3.070595   2.220328   1.078019   3.267976   3.243623
    44  H    2.845148   2.154658   3.193050   1.014729   2.120916
    45  H    4.678045   3.299386   3.268443   2.169221   1.078153
    46  O    7.581471   6.094073   5.103892   5.661843   4.319595
    47  H    8.142601   6.640882   5.723589   6.088379   4.723219
    48  H    8.045667   6.580911   5.617399   6.136863   4.827260
    49  Mo   5.753107   4.332027   3.144054   4.295096   3.145770
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.720629   0.000000
    23  H    7.395744   1.773665   0.000000
    24  H    7.513153   1.769061   1.777387   0.000000
    25  H    7.486650   2.499745   2.537622   3.101837   0.000000
    26  H    7.598577   2.502000   3.099639   2.558189   1.756998
    27  H    5.212118   4.778288   3.687359   4.588979   2.825702
    28  H    5.647579   4.247888   3.963261   2.924650   3.847570
    29  H    3.202695   6.350139   5.472118   4.995982   5.410360
    30  H    7.178457   6.522774   4.850297   6.278385   6.446090
    31  H    8.542821   8.005637   6.431377   7.934475   7.950160
    32  H    7.299714   8.148708   6.437624   7.690257   8.070818
    33  H    7.412511   7.794950   6.224222   7.817377   6.964052
    34  H    7.533255   9.193547   7.523534   8.990300   8.478912
    35  H    5.114272   6.444585   4.899917   6.193047   5.048027
    36  H    5.598097   9.644639   7.880260   8.948965   8.892498
    37  H    3.198256   9.485554   7.822686   8.516656   8.438642
    38  H    4.408771  10.156197   8.687253   8.655798   9.935708
    39  H    4.402114   9.194336   7.919765   7.561014   9.153029
    40  H    5.507510  10.920919   9.619141   9.287289  10.900825
    41  H    4.318339  10.854557   9.696525   9.217038  10.423753
    42  H    4.330549  11.673477  10.328366  10.126119  11.112790
    43  H    2.190209   8.056472   6.599189   6.674481   7.426127
    44  H    3.195184  11.451449  10.254009  10.039336  10.372699
    45  H    2.169210  10.342147   9.177142   9.208252   8.810532
    46  O    3.822671   8.514081   7.355293   8.012339   6.447893
    47  H    4.386847   8.635682   7.644984   8.203439   6.431434
    48  H    4.377684   9.164605   7.940694   8.740963   7.095411
    49  Mo   2.113277   7.526328   6.190447   6.668013   5.935963
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.910640   0.000000
    28  H    2.775650   4.221759   0.000000
    29  H    4.929821   4.254039   2.565203   0.000000
    30  H    7.575347   5.236608   7.488061   7.355174   0.000000
    31  H    9.203524   6.726786   9.255694   9.052479   1.773743
    32  H    9.099063   6.546531   8.621921   8.076912   1.777597
    33  H    8.406192   5.199840   8.604052   8.160067   2.534992
    34  H    9.794111   6.504594   9.606540   8.817634   3.099467
    35  H    6.296396   2.621541   6.216208   5.572309   3.537617
    36  H    9.846068   6.564277   8.897957   7.515030   4.067629
    37  H    9.079993   5.883759   7.645536   5.721350   5.500758
    38  H    9.915110   8.164165   7.649560   5.833800   7.357782
    39  H    8.854783   7.769712   6.394654   4.813262   7.626433
    40  H   10.619715   9.398109   8.128271   6.436262   8.835480
    41  H    9.987247   8.834063   7.337643   5.260353   9.654548
    42  H   10.930283   9.183301   8.443507   6.200450   9.450059
    43  H    7.495407   5.505241   5.398324   3.417389   6.040686
    44  H   10.160539   8.311063   7.795464   5.275190  10.039319
    45  H    8.836048   6.526534   6.948388   4.461490   9.153430
    46  O    7.170140   3.808679   6.545238   5.000213   7.253971
    47  H    7.066186   4.032693   6.578205   5.172403   8.022051
    48  H    7.961903   4.395383   7.445200   5.895474   7.318646
    49  Mo   6.421645   3.346908   5.183745   3.341531   6.098434
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769908   0.000000
    33  H    2.502227   3.100942   0.000000
    34  H    2.503059   2.559190   1.757287   0.000000
    35  H    4.704909   4.481219   2.856022   3.950416   0.000000
    36  H    4.308921   3.038758   3.830712   2.727248   4.220756
    37  H    6.362393   5.011884   5.407393   4.916605   4.253185
    38  H    8.438658   6.725970   8.546194   8.028145   7.393534
    39  H    8.961090   7.365317   9.063646   8.862317   7.564262
    40  H    9.972599   8.270404  10.208417   9.743767   8.944651
    41  H   10.984467   9.385807  10.677256  10.449395   8.834322
    42  H   10.571525   8.902611  10.251751   9.765290   8.695389
    43  H    7.448033   6.005479   6.953994   6.934034   5.122240
    44  H   11.301785   9.844322  10.367555  10.186716   8.266498
    45  H   10.432237   9.253106   9.017791   9.119104   6.641200
    46  O    8.397542   7.835846   6.353454   6.997163   3.849762
    47  H    9.204200   8.712964   7.118814   7.874707   4.560969
    48  H    8.283544   7.784699   6.114862   6.650179   3.929542
    49  Mo   7.471971   6.590750   5.940380   6.440079   3.321692
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565215   0.000000
    38  H    5.591920   4.266670   0.000000
    39  H    6.696192   5.243437   1.783582   0.000000
    40  H    7.348331   5.970157   1.768115   1.766696   0.000000
    41  H    8.047516   5.995787   3.093748   2.536355   2.491399
    42  H    7.171095   5.179879   2.537151   3.094752   2.490173
    43  H    4.899193   3.075095   2.760645   2.659539   4.013948
    44  H    7.817599   5.320128   4.703706   4.774719   4.999731
    45  H    7.181827   4.660898   5.944229   5.992520   6.768638
    46  O    6.235817   4.674513   7.892058   7.992645   9.223615
    47  H    7.208570   5.612156   8.627054   8.598101   9.863769
    48  H    5.996406   4.636369   8.237967   8.526666   9.662132
    49  Mo   5.201939   3.375135   5.910042   5.884495   7.216179
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760100   0.000000
    43  H    3.778482   3.853717   0.000000
    44  H    2.944560   2.833740   4.225478   0.000000
    45  H    4.981033   4.928904   4.254234   2.564937   0.000000
    46  O    8.119207   8.027118   5.412416   6.399465   4.011181
    47  H    8.580675   8.614881   6.094174   6.754933   4.259762
    48  H    8.666592   8.392111   5.910994   6.841444   4.486521
    49  Mo   6.318419   6.347328   3.296601   5.217285   3.403117
                   46         47         48         49
    46  O    0.000000
    47  H    0.978321   0.000000
    48  H    0.978733   1.614738   0.000000
    49  Mo   2.173380   2.859512   2.824294   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.492342   -2.724697    2.262704
      2          6           0       -4.121229   -3.201133    0.830870
      3          6           0       -2.751250   -2.753351    0.405563
      4          6           0       -2.334708   -1.716303   -0.408454
      5          7           0       -1.565686   -3.339103    0.878621
      6          6           0       -0.489902   -2.677185    0.362388
      7          7           0       -0.921542   -1.666418   -0.431520
      8          6           0       -3.058329    4.118517    2.023463
      9          6           0       -2.749743    4.290381    0.510016
     10          6           0       -1.626279    3.404667    0.050012
     11          6           0       -1.627982    2.146980   -0.525968
     12          7           0       -0.270912    3.710725    0.242971
     13          6           0        0.500581    2.672130   -0.195650
     14          7           0       -0.298958    1.686994   -0.673654
     15          6           0        4.075775    0.172105    3.411978
     16          6           0        4.808496   -0.373101    2.168366
     17          6           0        3.922526   -0.463825    0.954688
     18          6           0        2.570821   -0.224612    0.777273
     19          7           0        4.393230   -0.839278   -0.313307
     20          6           0        3.359929   -0.825079   -1.208464
     21          7           0        2.221523   -0.452601   -0.578394
     22          1           0       -5.502042   -3.064816    2.515509
     23          1           0       -4.474334   -1.630845    2.332665
     24          1           0       -3.807284   -3.128633    3.018799
     25          1           0       -4.851393   -2.806731    0.115765
     26          1           0       -4.192157   -4.295888    0.775203
     27          1           0       -2.944494   -1.024705   -0.967153
     28          1           0       -1.518360   -4.137135    1.503105
     29          1           0        0.539066   -2.926997    0.563514
     30          1           0       -3.346005    3.085701    2.252382
     31          1           0       -3.887816    4.773691    2.309797
     32          1           0       -2.195289    4.381616    2.647740
     33          1           0       -3.645416    4.049506   -0.073046
     34          1           0       -2.512896    5.341316    0.296665
     35          1           0       -2.478227    1.550508   -0.814355
     36          1           0        0.080953    4.573628    0.643768
     37          1           0        1.577607    2.652350   -0.161864
     38          1           0        3.693236    1.185963    3.240825
     39          1           0        3.239722   -0.475570    3.704286
     40          1           0        4.766661    0.218300    4.259460
     41          1           0        5.218457   -1.368576    2.392705
     42          1           0        5.669767    0.271182    1.939425
     43          1           0        1.844443    0.085826    1.510846
     44          1           0        5.355121   -1.075337   -0.534028
     45          1           0        3.453528   -1.065506   -2.255291
     46          8           0       -0.239622   -0.092025   -3.481076
     47          1           0       -0.388777   -0.849741   -4.081685
     48          1           0       -0.271646    0.756688   -3.967472
     49         42           0        0.277924   -0.217019   -1.373921
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1872813      0.1496564      0.1182413
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2053.1224787359 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51079.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000993   -0.000482   -0.001311 Ang=  -0.20 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92544644     A.U. after   15 cycles
            NFock= 15  Conv=0.77D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51079.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000059835    0.000033415   -0.000073385
      3        6           0.000143084    0.000277023    0.000108682
      4        6           0.000076345   -0.000205023   -0.000132183
      5        7          -0.000247973   -0.000351549    0.000028421
      6        6           0.000274577    0.000337507   -0.000250386
      7        7          -0.000248670    0.000170392    0.000136247
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000043950   -0.000034060   -0.000031986
     10        6          -0.000115249   -0.000247555   -0.000053276
     11        6           0.000215160    0.000128640    0.000073933
     12        7           0.000059575    0.000102888   -0.000072236
     13        6           0.000147144   -0.000088862   -0.000187905
     14        7          -0.000502569   -0.000089517    0.000469584
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000076456   -0.000023723   -0.000013800
     17        6           0.000155010   -0.000083149   -0.000172881
     18        6          -0.000168412   -0.000088671   -0.000033668
     19        7           0.000040708    0.000051087    0.000145628
     20        6          -0.000039032    0.000061997   -0.000144573
     21        7          -0.000032311   -0.000285783   -0.000024855
     22        1          -0.000017805    0.000004190   -0.000001178
     23        1           0.000000773   -0.000023551   -0.000006944
     24        1           0.000000012   -0.000009332   -0.000022225
     25        1          -0.000017949   -0.000068949    0.000004479
     26        1           0.000038665    0.000006577    0.000010963
     27        1          -0.000077433    0.000045319   -0.000019492
     28        1          -0.000014155   -0.000033228   -0.000040236
     29        1           0.000025061   -0.000004603    0.000003921
     30        1           0.000005198    0.000030220    0.000000328
     31        1          -0.000027982    0.000004200    0.000007573
     32        1           0.000003954   -0.000007764   -0.000021706
     33        1          -0.000002350    0.000096059   -0.000010878
     34        1           0.000038564    0.000004360    0.000009561
     35        1           0.000043258   -0.000089215   -0.000003968
     36        1          -0.000005034    0.000018361    0.000008070
     37        1           0.000047347   -0.000022131    0.000073428
     38        1           0.000009100   -0.000030037   -0.000012116
     39        1           0.000025169    0.000000503   -0.000028529
     40        1           0.000025412   -0.000010296   -0.000017831
     41        1           0.000024521   -0.000009704    0.000005434
     42        1          -0.000003983   -0.000013502    0.000012501
     43        1           0.000044067    0.000159330    0.000016400
     44        1          -0.000008257   -0.000007546   -0.000006823
     45        1           0.000032309    0.000002689    0.000006872
     46        8          -0.000045328    0.000031705    0.000010302
     47        1           0.000039537   -0.000060594   -0.000002881
     48        1          -0.000011840   -0.000327090    0.000054816
     49       42           0.000273847    0.000597228    0.000016212
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000597228 RMS     0.000125704

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000310673 RMS     0.000076607
 Search for a local minimum.
 Step number  16 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12   13   14   15
                                                     16
 DE= -2.45D-05 DEPred=-1.68D-05 R= 1.46D+00
 TightC=F SS=  1.41D+00  RLast= 5.05D-02 DXNew= 3.0514D+00 1.5162D-01
 Trust test= 1.46D+00 RLast= 5.05D-02 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00121   0.00230   0.00230   0.00230   0.00290
     Eigenvalues ---    0.00351   0.00479   0.00594   0.00659   0.00757
     Eigenvalues ---    0.00776   0.01235   0.01352   0.01386   0.01393
     Eigenvalues ---    0.01449   0.01701   0.01829   0.01862   0.01870
     Eigenvalues ---    0.01887   0.01951   0.02004   0.02104   0.02146
     Eigenvalues ---    0.02216   0.02257   0.02278   0.02471   0.02674
     Eigenvalues ---    0.02959   0.03907   0.04010   0.04050   0.04340
     Eigenvalues ---    0.04547   0.05273   0.05301   0.05326   0.05344
     Eigenvalues ---    0.05360   0.05401   0.05558   0.05561   0.05568
     Eigenvalues ---    0.06825   0.09388   0.09445   0.09471   0.10149
     Eigenvalues ---    0.12311   0.12855   0.12916   0.12967   0.13390
     Eigenvalues ---    0.14563   0.14637   0.15522   0.15871   0.15965
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16001
     Eigenvalues ---    0.16005   0.16008   0.16014   0.16021   0.16076
     Eigenvalues ---    0.16084   0.16341   0.19278   0.20678   0.21423
     Eigenvalues ---    0.22072   0.22780   0.22821   0.23208   0.23436
     Eigenvalues ---    0.23766   0.23886   0.24542   0.24909   0.24994
     Eigenvalues ---    0.26091   0.27389   0.27463   0.28040   0.31823
     Eigenvalues ---    0.32088   0.32175   0.33717   0.33719   0.33763
     Eigenvalues ---    0.33785   0.33841   0.33909   0.34019   0.34026
     Eigenvalues ---    0.34079   0.34095   0.34111   0.34207   0.34239
     Eigenvalues ---    0.34264   0.34385   0.35770   0.36072   0.36196
     Eigenvalues ---    0.36323   0.36365   0.36401   0.39158   0.40216
     Eigenvalues ---    0.40653   0.42795   0.42837   0.43068   0.45235
     Eigenvalues ---    0.45399   0.45424   0.45566   0.45573   0.45590
     Eigenvalues ---    0.49453   0.49796   0.50436   0.53087   0.54268
     Eigenvalues ---    0.54403   0.54864   0.594461000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-5.92550052D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.72868   -0.19061   -0.87727    0.08734    0.25185
 Iteration  1 RMS(Cart)=  0.02244929 RMS(Int)=  0.00016745
 Iteration  2 RMS(Cart)=  0.00029180 RMS(Int)=  0.00005196
 New curvilinear step failed, DQL= 3.60D-06 SP=-1.19D-02.
 ITry= 1 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02152234 RMS(Int)=  0.00015439
 Iteration  2 RMS(Cart)=  0.00026775 RMS(Int)=  0.00004993
 New curvilinear step failed, DQL= 3.46D-06 SP=-1.12D-02.
 ITry= 2 IFail=1 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02059874 RMS(Int)=  0.00014201
 Iteration  2 RMS(Cart)=  0.00024480 RMS(Int)=  0.00004802
 New curvilinear step failed, DQL= 3.32D-06 SP=-1.05D-02.
 ITry= 3 IFail=1 DXMaxC= 9.92D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01967899 RMS(Int)=  0.00013029
 Iteration  2 RMS(Cart)=  0.00022295 RMS(Int)=  0.00004623
 New curvilinear step failed, DQL= 3.17D-06 SP=-9.97D-03.
 ITry= 4 IFail=1 DXMaxC= 9.39D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01876371 RMS(Int)=  0.00011925
 Iteration  2 RMS(Cart)=  0.00020221 RMS(Int)=  0.00004457
 New curvilinear step failed, DQL= 2.98D-06 SP=-9.42D-03.
 ITry= 5 IFail=1 DXMaxC= 8.87D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01785364 RMS(Int)=  0.00010890
 Iteration  2 RMS(Cart)=  0.00018257 RMS(Int)=  0.00004303
 New curvilinear step failed, DQL= 2.82D-06 SP=-9.05D-03.
 ITry= 6 IFail=1 DXMaxC= 8.34D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01694967 RMS(Int)=  0.00009924
 Iteration  2 RMS(Cart)=  0.00016404 RMS(Int)=  0.00004160
 New curvilinear step failed, DQL= 2.61D-06 SP=-8.83D-03.
 ITry= 7 IFail=1 DXMaxC= 7.82D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01605287 RMS(Int)=  0.00009029
 Iteration  2 RMS(Cart)=  0.00014662 RMS(Int)=  0.00004029
 New curvilinear step failed, DQL= 2.39D-06 SP=-8.58D-03.
 ITry= 8 IFail=1 DXMaxC= 7.29D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01516458 RMS(Int)=  0.00008204
 Iteration  2 RMS(Cart)=  0.00013033 RMS(Int)=  0.00003909
 New curvilinear step failed, DQL= 2.12D-06 SP=-8.59D-03.
 ITry= 9 IFail=1 DXMaxC= 6.91D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01428643 RMS(Int)=  0.00007452
 Iteration  2 RMS(Cart)=  0.00011515 RMS(Int)=  0.00003800
 New curvilinear step failed, DQL= 1.83D-06 SP=-8.61D-03.
 ITry=10 IFail=1 DXMaxC= 6.56D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00450964 RMS(Int)=  0.00519904 XScale=  4.99608544
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00450955 RMS(Int)=  0.00389641 XScale=  2.49630591
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00450923 RMS(Int)=  0.00259317 XScale=  1.66336804
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00450859 RMS(Int)=  0.00129165 XScale=  1.24731964
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00450754 RMS(Int)=  0.00007404 XScale=  0.99849785
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00090151 RMS(Int)=  0.00103250 XScale=  1.18814694
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00090143 RMS(Int)=  0.00077381 XScale=  1.13439980
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00090133 RMS(Int)=  0.00051592 XScale=  1.08539527
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00090120 RMS(Int)=  0.00026013 XScale=  1.04058908
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00090105 RMS(Int)=  0.00004707 XScale=  0.99962508
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00002182 RMS(Int)=  0.00004530 XScale=  0.99997196
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000012 RMS(Int)=  0.00004530 XScale=  0.99997724
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000138 RMS(Int)=  0.00000199 XScale=  5.06619067
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39510  -0.00003  -0.00007   0.00000  -0.00011  -6.39521
    Y1       -5.00412  -0.00004  -0.00008   0.00000  -0.00011  -5.00423
    Z1        5.81250  -0.00006   0.00001   0.00000   0.00001   5.81251
    X8       -3.86645   0.00000   0.00002   0.00000   0.00004  -3.86641
    Y8        7.95283   0.00005   0.00005   0.00000   0.00006   7.95289
    Z8        5.10348   0.00001   0.00000   0.00000  -0.00001   5.10348
   X15        9.87676   0.00005   0.00006   0.00000   0.00006   9.87683
   Y15        0.52820  -0.00006   0.00002   0.00000   0.00005   0.52825
   Z15        4.60240  -0.00013   0.00000   0.00000  -0.00001   4.60240
    R1        2.93660   0.00004   0.00013   0.00017   0.00030   2.93690
    R2        2.06930   0.00001   0.00006   0.00016   0.00022   2.06952
    R3        2.07158  -0.00002   0.00002  -0.00020  -0.00018   2.07141
    R4        2.07367  -0.00001   0.00000  -0.00006  -0.00006   2.07360
    R5        2.83977   0.00001   0.00000   0.00013   0.00010   2.83987
    R6        2.07015  -0.00001  -0.00001  -0.00005  -0.00006   2.07009
    R7        2.07579  -0.00001  -0.00008  -0.00001  -0.00009   2.07570
    R8        2.61275  -0.00006   0.00031   0.00001   0.00031   2.61305
    R9        2.65401   0.00000  -0.00061   0.00002  -0.00059   2.65341
   R10        2.67251  -0.00007   0.00022  -0.00023  -0.00003   2.67248
   R11        2.03731   0.00009   0.00007   0.00009   0.00016   2.03747
   R12        2.57859   0.00026   0.00003   0.00070   0.00072   2.57931
   R13        1.91700   0.00000  -0.00004   0.00002  -0.00002   1.91698
   R14        2.56213  -0.00014  -0.00058  -0.00021  -0.00079   2.56134
   R15        2.03673   0.00003  -0.00004   0.00000  -0.00004   2.03669
   R16        3.97633  -0.00022   0.00234  -0.00089   0.00141   3.97774
   R17        2.93686  -0.00002  -0.00017   0.00006  -0.00011   2.93675
   R18        2.07170  -0.00003   0.00000  -0.00014  -0.00014   2.07156
   R19        2.06948   0.00002  -0.00004   0.00011   0.00007   2.06954
   R20        2.07335  -0.00001   0.00002   0.00000   0.00002   2.07337
   R21        2.83979   0.00001   0.00026  -0.00003   0.00025   2.84004
   R22        2.07027  -0.00001  -0.00001  -0.00001  -0.00002   2.07025
   R23        2.07533   0.00001   0.00000  -0.00001  -0.00001   2.07532
   R24        2.61407  -0.00016   0.00030  -0.00017   0.00010   2.61417
   R25        2.65096   0.00013  -0.00044   0.00022  -0.00020   2.65076
   R26        2.67228  -0.00025  -0.00006  -0.00064  -0.00071   2.67157
   R27        2.03693   0.00001  -0.00012   0.00007  -0.00005   2.03688
   R28        2.58158   0.00003  -0.00006   0.00021   0.00018   2.58176
   R29        1.91698   0.00002   0.00003   0.00002   0.00005   1.91703
   R30        2.56213  -0.00001  -0.00039   0.00001  -0.00038   2.56174
   R31        2.03663   0.00003   0.00012  -0.00001   0.00011   2.03674
   R32        3.98568  -0.00009   0.00104  -0.00121  -0.00017   3.98551
   R33        2.91576   0.00007   0.00037   0.00030   0.00066   2.91642
   R34        2.07314  -0.00003  -0.00006  -0.00008  -0.00014   2.07300
   R35        2.07346  -0.00003   0.00001  -0.00011  -0.00011   2.07336
   R36        2.06809   0.00001   0.00002   0.00006   0.00008   2.06817
   R37        2.84477   0.00001  -0.00002   0.00016   0.00013   2.84490
   R38        2.07816   0.00002   0.00001   0.00005   0.00006   2.07821
   R39        2.07810  -0.00002  -0.00019  -0.00006  -0.00025   2.07785
   R40        2.61562   0.00009  -0.00006   0.00024   0.00018   2.61580
   R41        2.65259  -0.00010   0.00024  -0.00030  -0.00006   2.65253
   R42        2.68036  -0.00005  -0.00066  -0.00010  -0.00076   2.67960
   R43        2.03716   0.00003   0.00005   0.00003   0.00008   2.03724
   R44        2.58362   0.00008  -0.00017   0.00028   0.00011   2.58373
   R45        1.91756   0.00000   0.00001  -0.00001   0.00000   1.91756
   R46        2.55756   0.00008   0.00050  -0.00007   0.00043   2.55799
   R47        2.03741  -0.00001  -0.00002  -0.00004  -0.00007   2.03735
   R48        3.99352  -0.00002  -0.00135   0.00014  -0.00121   3.99231
   R49        1.84876   0.00004  -0.00006   0.00008   0.00002   1.84878
   R50        1.84954  -0.00031  -0.00055   0.00009  -0.00046   1.84908
   R51        4.10709  -0.00008   0.00140   0.00057   0.00197   4.10906
    A1        1.91527   0.00000   0.00013   0.00001   0.00014   1.91540
    A2        1.93992   0.00000  -0.00001  -0.00003  -0.00004   1.93988
    A3        1.95295  -0.00003  -0.00011  -0.00031  -0.00042   1.95253
    A4        1.88635   0.00000  -0.00006   0.00005  -0.00001   1.88634
    A5        1.87783   0.00002   0.00000   0.00013   0.00013   1.87797
    A6        1.88923   0.00002   0.00005   0.00017   0.00022   1.88944
    A7        1.96832  -0.00005  -0.00131  -0.00020  -0.00159   1.96672
    A8        1.90913   0.00002   0.00024  -0.00005   0.00021   1.90933
    A9        1.91434   0.00002  -0.00001   0.00003   0.00005   1.91439
   A10        1.89190   0.00005   0.00068   0.00037   0.00107   1.89297
   A11        1.91930  -0.00001   0.00040  -0.00007   0.00036   1.91966
   A12        1.85740  -0.00002   0.00008  -0.00006   0.00001   1.85741
   A13        2.29801   0.00003   0.00028  -0.00005   0.00021   2.29822
   A14        2.15312  -0.00009  -0.00044  -0.00006  -0.00051   2.15261
   A15        1.83053   0.00007  -0.00006   0.00024   0.00020   1.83073
   A16        1.91464  -0.00003  -0.00033  -0.00001  -0.00036   1.91427
   A17        2.23429  -0.00001   0.00044  -0.00005   0.00040   2.23469
   A18        2.13425   0.00004  -0.00012   0.00008  -0.00004   2.13421
   A19        1.91323  -0.00009   0.00035  -0.00044  -0.00010   1.91313
   A20        2.18320   0.00004  -0.00019   0.00012  -0.00007   2.18313
   A21        2.18673   0.00005  -0.00015   0.00032   0.00017   2.18690
   A22        1.90940  -0.00006  -0.00022   0.00010  -0.00014   1.90926
   A23        2.17687   0.00003  -0.00054   0.00001  -0.00052   2.17635
   A24        2.19691   0.00003   0.00076  -0.00011   0.00066   2.19757
   A25        1.85696   0.00012   0.00029   0.00008   0.00040   1.85735
   A26        2.21581   0.00017  -0.00064  -0.00030  -0.00094   2.21487
   A27        2.20718  -0.00028   0.00018   0.00065   0.00084   2.20802
   A28        1.93867   0.00001   0.00017   0.00001   0.00018   1.93885
   A29        1.91650   0.00000  -0.00027   0.00013  -0.00015   1.91635
   A30        1.95130  -0.00003  -0.00014  -0.00020  -0.00034   1.95097
   A31        1.88627  -0.00001   0.00004  -0.00003   0.00000   1.88628
   A32        1.88968   0.00000   0.00000   0.00003   0.00003   1.88971
   A33        1.87924   0.00002   0.00021   0.00007   0.00029   1.87952
   A34        1.96207  -0.00003  -0.00015  -0.00055  -0.00066   1.96141
   A35        1.90883  -0.00001   0.00010   0.00008   0.00015   1.90899
   A36        1.91541   0.00003  -0.00015   0.00021   0.00006   1.91547
   A37        1.89516   0.00006   0.00054   0.00055   0.00108   1.89624
   A38        1.92124  -0.00002  -0.00055  -0.00002  -0.00058   1.92066
   A39        1.85806  -0.00002   0.00024  -0.00024   0.00000   1.85806
   A40        2.29482   0.00007   0.00054   0.00006   0.00055   2.29538
   A41        2.15510  -0.00007  -0.00087   0.00000  -0.00082   2.15428
   A42        1.83053   0.00000   0.00017  -0.00002   0.00013   1.83066
   A43        1.91566   0.00002  -0.00063   0.00012  -0.00049   1.91517
   A44        2.23380   0.00008   0.00035   0.00058   0.00092   2.23472
   A45        2.13341  -0.00010   0.00038  -0.00071  -0.00035   2.13306
   A46        1.91304  -0.00004   0.00025  -0.00015   0.00011   1.91315
   A47        2.18347   0.00001   0.00013  -0.00011   0.00002   2.18350
   A48        2.18667   0.00003  -0.00039   0.00026  -0.00013   2.18653
   A49        1.90982  -0.00012  -0.00043  -0.00017  -0.00062   1.90920
   A50        2.17518   0.00004  -0.00051   0.00012  -0.00038   2.17480
   A51        2.19819   0.00008   0.00094   0.00004   0.00100   2.19918
   A52        1.85569   0.00013   0.00065   0.00022   0.00087   1.85656
   A53        2.19615   0.00006   0.00038  -0.00002   0.00026   2.19641
   A54        2.22900  -0.00019  -0.00111  -0.00008  -0.00107   2.22793
   A55        1.94593   0.00000  -0.00015  -0.00001  -0.00015   1.94578
   A56        1.94764  -0.00002  -0.00021  -0.00010  -0.00031   1.94733
   A57        1.91694  -0.00004   0.00008  -0.00014  -0.00007   1.91688
   A58        1.89799   0.00002   0.00034   0.00011   0.00045   1.89843
   A59        1.87752   0.00002   0.00025   0.00009   0.00034   1.87786
   A60        1.87512   0.00003  -0.00030   0.00006  -0.00024   1.87487
   A61        1.97319   0.00007  -0.00085   0.00037  -0.00048   1.97272
   A62        1.90972  -0.00003  -0.00042  -0.00011  -0.00054   1.90917
   A63        1.90997  -0.00002   0.00040  -0.00018   0.00023   1.91020
   A64        1.90637  -0.00001  -0.00005   0.00013   0.00008   1.90645
   A65        1.90541  -0.00002   0.00087  -0.00002   0.00085   1.90625
   A66        1.85548   0.00000   0.00011  -0.00023  -0.00012   1.85535
   A67        2.30187  -0.00007  -0.00136  -0.00018  -0.00154   2.30034
   A68        2.14963   0.00006   0.00148   0.00028   0.00176   2.15139
   A69        1.83166   0.00002  -0.00011  -0.00010  -0.00021   1.83145
   A70        1.91264   0.00000   0.00015   0.00015   0.00030   1.91294
   A71        2.24027  -0.00005  -0.00050  -0.00030  -0.00080   2.23947
   A72        2.13028   0.00005   0.00035   0.00015   0.00050   2.13077
   A73        1.91265   0.00001   0.00008   0.00002   0.00011   1.91275
   A74        2.18534   0.00000  -0.00032   0.00004  -0.00028   2.18506
   A75        2.18515  -0.00002   0.00023  -0.00006   0.00017   2.18531
   A76        1.91110  -0.00003  -0.00026   0.00005  -0.00021   1.91089
   A77        2.17461  -0.00002   0.00065  -0.00011   0.00054   2.17515
   A78        2.19742   0.00005  -0.00040   0.00007  -0.00033   2.19710
   A79        1.85673   0.00000   0.00014  -0.00013   0.00001   1.85674
   A80        2.17532  -0.00003  -0.00004  -0.00104  -0.00107   2.17425
   A81        2.25111   0.00003  -0.00010   0.00117   0.00106   2.25217
   A82        1.94071  -0.00004  -0.00005  -0.00009  -0.00016   1.94055
   A83        2.19811  -0.00013  -0.00455  -0.00320  -0.00776   2.19036
   A84        2.14062   0.00017   0.00398   0.00264   0.00661   2.14723
   A85        1.89359  -0.00012   0.00325   0.00260   0.00589   1.89947
   A86        1.85343   0.00013  -0.00280  -0.00165  -0.00449   1.84894
   A87        1.91569  -0.00028  -0.01300  -0.01139  -0.02424   1.89144
   A88        1.80000   0.00010   0.00394   0.00243   0.00626   1.80626
   A89        1.77711   0.00028   0.00041   0.00363   0.00375   1.78086
   A90        2.20234  -0.00008   0.00995   0.00599   0.01570   2.21804
    D1        3.12742   0.00002   0.00025  -0.00030  -0.00006   3.12736
    D2        1.02073  -0.00002   0.00008  -0.00060  -0.00051   1.02022
    D3       -1.01030  -0.00002  -0.00015  -0.00051  -0.00067  -1.01096
    D4        1.04187   0.00002   0.00024  -0.00035  -0.00011   1.04176
    D5       -1.06482  -0.00002   0.00007  -0.00064  -0.00056  -1.06538
    D6       -3.09585  -0.00002  -0.00016  -0.00055  -0.00072  -3.09656
    D7       -1.07259   0.00002   0.00026  -0.00033  -0.00007  -1.07265
    D8        3.10391  -0.00002   0.00010  -0.00062  -0.00052   3.10339
    D9        1.07288  -0.00001  -0.00014  -0.00053  -0.00067   1.07221
   D10       -1.75639  -0.00003   0.00991   0.00483   0.01476  -1.74163
   D11        1.31639   0.00004   0.00460   0.00791   0.01251   1.32890
   D12        0.36012  -0.00001   0.00984   0.00489   0.01473   0.37485
   D13       -2.85028   0.00006   0.00453   0.00797   0.01248  -2.83780
   D14        2.38409   0.00000   0.01054   0.00499   0.01555   2.39964
   D15       -0.82631   0.00006   0.00523   0.00807   0.01330  -0.81301
   D16        3.08033  -0.00002  -0.00247  -0.00254  -0.00506   3.07527
   D17       -0.06642   0.00001  -0.00723   0.00122  -0.00601  -0.07243
   D18       -0.00181  -0.00007   0.00213  -0.00520  -0.00309  -0.00490
   D19        3.13462  -0.00004  -0.00263  -0.00143  -0.00404   3.13058
   D20       -3.09101   0.00004   0.00379   0.00060   0.00442  -3.08659
   D21        0.05824   0.00001   0.00360   0.00089   0.00451   0.06275
   D22       -0.00259   0.00009  -0.00030   0.00297   0.00269   0.00010
   D23       -3.13652   0.00006  -0.00049   0.00327   0.00278  -3.13375
   D24        0.00552   0.00003  -0.00320   0.00558   0.00241   0.00793
   D25       -3.05366  -0.00002  -0.00170   0.00004  -0.00156  -3.05522
   D26       -3.13126   0.00001   0.00124   0.00207   0.00329  -3.12797
   D27        0.09275  -0.00005   0.00274  -0.00347  -0.00068   0.09206
   D28        0.00622  -0.00007  -0.00172   0.00045  -0.00128   0.00494
   D29       -3.13752  -0.00001  -0.00014  -0.00031  -0.00046  -3.13799
   D30        3.14013  -0.00004  -0.00153   0.00015  -0.00137   3.13876
   D31       -0.00361   0.00002   0.00005  -0.00061  -0.00055  -0.00416
   D32       -0.00710   0.00003   0.00297  -0.00362  -0.00067  -0.00777
   D33        3.05261   0.00011   0.00135   0.00183   0.00318   3.05579
   D34        3.13667  -0.00003   0.00137  -0.00285  -0.00149   3.13518
   D35       -0.08680   0.00005  -0.00025   0.00260   0.00235  -0.08445
   D36        0.95521   0.00003   0.00471   0.00327   0.00796   0.96317
   D37        2.87997   0.00015   0.00935   0.00639   0.01555   2.89552
   D38       -0.97282  -0.00009   0.00909   0.00330   0.01252  -0.96030
   D39       -2.08803  -0.00006   0.00656  -0.00330   0.00326  -2.08477
   D40       -0.16327   0.00006   0.01120  -0.00018   0.01085  -0.15242
   D41        2.26712  -0.00018   0.01094  -0.00328   0.00782   2.27494
   D42       -1.04582  -0.00002  -0.00066  -0.00054  -0.00120  -1.04701
   D43        1.06071   0.00002  -0.00001  -0.00015  -0.00016   1.06055
   D44        3.09297   0.00001   0.00025  -0.00028  -0.00004   3.09293
   D45       -3.13128  -0.00002  -0.00064  -0.00059  -0.00122  -3.13249
   D46       -1.02475   0.00002   0.00001  -0.00020  -0.00018  -1.02494
   D47        1.00751   0.00001   0.00027  -0.00033  -0.00006   1.00745
   D48        1.06720  -0.00003  -0.00064  -0.00063  -0.00127   1.06594
   D49       -3.10946   0.00002   0.00001  -0.00025  -0.00023  -3.10969
   D50       -1.07720   0.00000   0.00027  -0.00038  -0.00011  -1.07730
   D51        1.64607  -0.00003  -0.01048  -0.00911  -0.01960   1.62646
   D52       -1.40356  -0.00005  -0.00771  -0.00970  -0.01743  -1.42100
   D53       -0.46831  -0.00004  -0.01087  -0.00923  -0.02011  -0.48841
   D54        2.76525  -0.00006  -0.00810  -0.00982  -0.01794   2.74731
   D55       -2.49600  -0.00003  -0.01116  -0.00924  -0.02040  -2.51641
   D56        0.73755  -0.00005  -0.00840  -0.00983  -0.01824   0.71932
   D57       -3.05463  -0.00006   0.00165  -0.00020   0.00144  -3.05319
   D58        0.06022  -0.00001   0.00570  -0.00093   0.00476   0.06498
   D59        0.00762  -0.00004  -0.00078   0.00031  -0.00048   0.00714
   D60        3.12247   0.00000   0.00326  -0.00042   0.00284   3.12532
   D61        3.06547   0.00004  -0.00132  -0.00037  -0.00167   3.06380
   D62       -0.08006   0.00003  -0.00210   0.00015  -0.00195  -0.08201
   D63       -0.00488   0.00002   0.00080  -0.00083  -0.00002  -0.00490
   D64        3.13278   0.00001   0.00001  -0.00032  -0.00030   3.13248
   D65       -0.00765   0.00005   0.00048   0.00031   0.00080  -0.00685
   D66        3.06488   0.00009  -0.00035   0.00205   0.00169   3.06657
   D67       -3.12433   0.00001  -0.00328   0.00097  -0.00231  -3.12664
   D68       -0.05180   0.00005  -0.00412   0.00270  -0.00143  -0.05322
   D69        0.00023   0.00001  -0.00053   0.00107   0.00053   0.00076
   D70        3.14096   0.00001   0.00105   0.00082   0.00185  -3.14037
   D71       -3.13742   0.00002   0.00026   0.00055   0.00082  -3.13660
   D72        0.00331   0.00002   0.00183   0.00030   0.00214   0.00544
   D73        0.00445  -0.00004   0.00003  -0.00084  -0.00080   0.00364
   D74       -3.06637  -0.00009   0.00084  -0.00262  -0.00178  -3.06815
   D75       -3.13627  -0.00003  -0.00156  -0.00058  -0.00215  -3.13841
   D76        0.07611  -0.00009  -0.00075  -0.00236  -0.00313   0.07298
   D77       -0.78455   0.00008   0.00694   0.00708   0.01395  -0.77060
   D78       -2.74515  -0.00006   0.00704   0.00681   0.01380  -2.73136
   D79        1.23544  -0.00016  -0.00632  -0.00301  -0.00927   1.22617
   D80        2.27323   0.00014   0.00599   0.00919   0.01512   2.28835
   D81        0.31263   0.00001   0.00609   0.00893   0.01496   0.32759
   D82       -1.98997  -0.00009  -0.00728  -0.00089  -0.00810  -1.99807
   D83       -1.05966   0.00000   0.00142  -0.00022   0.00119  -1.05848
   D84        3.09468  -0.00001   0.00236  -0.00056   0.00180   3.09648
   D85        1.06812   0.00001   0.00224  -0.00012   0.00212   1.07024
   D86        1.06657   0.00001   0.00160  -0.00015   0.00144   1.06801
   D87       -1.06227  -0.00001   0.00254  -0.00049   0.00205  -1.06022
   D88       -3.08883   0.00002   0.00242  -0.00005   0.00237  -3.08646
   D89       -3.13910   0.00000   0.00115  -0.00024   0.00090  -3.13820
   D90        1.01525  -0.00001   0.00209  -0.00058   0.00151   1.01676
   D91       -1.01132   0.00001   0.00196  -0.00014   0.00183  -1.00948
   D92       -0.07642   0.00001  -0.01077  -0.00420  -0.01495  -0.09138
   D93        3.05884   0.00000  -0.00805  -0.00480  -0.01283   3.04601
   D94        2.05429   0.00002  -0.01192  -0.00400  -0.01591   2.03838
   D95       -1.09363   0.00001  -0.00920  -0.00460  -0.01379  -1.10742
   D96       -2.20676   0.00000  -0.01133  -0.00421  -0.01554  -2.22230
   D97        0.92850   0.00000  -0.00861  -0.00482  -0.01342   0.91508
   D98        3.13757   0.00004   0.00167   0.00170   0.00339   3.14096
   D99       -0.00573   0.00006   0.00361   0.00233   0.00593   0.00020
   D100       0.00146   0.00005  -0.00069   0.00223   0.00155   0.00301
   D101       3.14134   0.00006   0.00124   0.00285   0.00409  -3.13776
   D102      -3.13805  -0.00001  -0.00167  -0.00032  -0.00202  -3.14007
   D103      -0.00713   0.00000  -0.00267  -0.00011  -0.00280  -0.00993
   D104      -0.00133  -0.00002   0.00041  -0.00078  -0.00039  -0.00172
   D105       3.12958  -0.00001  -0.00059  -0.00058  -0.00117   3.12842
   D106      -0.00107  -0.00006   0.00073  -0.00287  -0.00216  -0.00323
   D107      -3.13543  -0.00005   0.00021  -0.00197  -0.00179  -3.13722
   D108      -3.14108  -0.00007  -0.00106  -0.00345  -0.00451   3.13760
   D109       0.00774  -0.00007  -0.00158  -0.00254  -0.00414   0.00361
   D110       0.00071  -0.00002   0.00003  -0.00101  -0.00097  -0.00026
   D111       3.13165   0.00001  -0.00083   0.00027  -0.00054   3.13111
   D112      -3.13021  -0.00003   0.00104  -0.00122  -0.00019  -3.13040
   D113       0.00073   0.00000   0.00018   0.00006   0.00024   0.00097
   D114       0.00021   0.00004  -0.00046   0.00234   0.00189   0.00210
   D115       3.13415   0.00004   0.00009   0.00137   0.00148   3.13563
   D116      -3.13056   0.00001   0.00041   0.00104   0.00145  -3.12911
   D117       0.00338   0.00001   0.00096   0.00006   0.00104   0.00442
   D118      -1.13229  -0.00011   0.00223  -0.00144   0.00077  -1.13152
   D119       0.85761  -0.00016   0.00643   0.00183   0.00821   0.86582
   D120       2.87432   0.00027   0.01633   0.01272   0.02923   2.90354
   D121       2.01822  -0.00011   0.00159  -0.00031   0.00124   2.01946
   D122      -2.27506  -0.00016   0.00579   0.00296   0.00868  -2.26638
   D123      -0.25835   0.00027   0.01568   0.01385   0.02969  -0.22866
   D124      -0.77583   0.00002   0.01142   0.00110   0.01247  -0.76336
   D125      -2.77957   0.00014   0.01246   0.00089   0.01354  -2.76603
   D126       1.47645  -0.00021   0.00118  -0.00932  -0.00828   1.46817
   D127       2.46699   0.00003   0.01878   0.00989   0.02862   2.49561
   D128       0.46324   0.00015   0.01983   0.00968   0.02969   0.49293
   D129      -1.56392  -0.00019   0.00854  -0.00053   0.00788  -1.55605
         Item               Value     Threshold  Converged?
 Maximum Force            0.000311     0.000450     YES
 RMS     Force            0.000077     0.000300     YES
 Maximum Displacement     0.109688     0.001800     NO 
 RMS     Displacement     0.022538     0.001200     NO 
 Predicted change in Energy=-2.309227D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648123    3.075849
      2          6           0       -3.313446   -3.111755    1.594162
      3          6           0       -2.069105   -2.637908    0.897399
      4          6           0       -1.844042   -1.580399    0.035383
      5          7           0       -0.804965   -3.215143    1.098195
      6          6           0        0.131934   -2.526529    0.383344
      7          7           0       -0.467383   -1.507837   -0.280133
      8          6           0       -2.046015    4.208490    2.700645
      9          6           0       -2.075551    4.421374    1.161518
     10          6           0       -1.078047    3.555358    0.444815
     11          6           0       -1.197774    2.303846   -0.132305
     12          7           0        0.282412    3.876929    0.329197
     13          6           0        0.944951    2.853123   -0.286748
     14          7           0        0.067413    1.863571   -0.584081
     15          6           0        5.226591    0.279536    2.435485
     16          6           0        5.674443   -0.245919    1.055228
     17          6           0        4.550501   -0.307636    0.055556
     18          6           0        3.192189   -0.071229    0.178706
     19          7           0        4.737864   -0.646335   -1.293677
     20          6           0        3.536430   -0.614326   -1.945525
     21          7           0        2.559677   -0.266597   -1.075264
     22          1           0       -4.313362   -3.006282    3.531612
     23          1           0       -3.368832   -1.554546    3.149180
     24          1           0       -2.549849   -3.044153    3.668382
     25          1           0       -4.183215   -2.726957    1.050627
     26          1           0       -3.376806   -4.207275    1.545811
     27          1           0       -2.565130   -0.889463   -0.370959
     28          1           0       -0.619568   -4.024923    1.680376
     29          1           0        1.182719   -2.764989    0.359453
     30          1           0       -2.276519    3.168498    2.959471
     31          1           0       -2.793071    4.851141    3.178421
     32          1           0       -1.067328    4.460491    3.127810
     33          1           0       -3.076821    4.190228    0.781758
     34          1           0       -1.891259    5.478872    0.929573
     35          1           0       -2.085120    1.699894   -0.230593
     36          1           0        0.707209    4.740181    0.650829
     37          1           0        2.002052    2.846763   -0.496848
     38          1           0        4.825481    1.298242    2.366763
     39          1           0        4.466016   -0.369690    2.886948
     40          1           0        6.081753    0.306069    3.117959
     41          1           0        6.112070   -1.248221    1.170601
     42          1           0        6.474716    0.396795    0.660907
     43          1           0        2.641375    0.218757    1.058889
     44          1           0        5.630113   -0.870122   -1.722032
     45          1           0        3.402612   -0.825619   -2.994231
     46          8           0       -0.507262    0.104976   -3.352796
     47          1           0       -0.787513   -0.656490   -3.899386
     48          1           0       -0.646580    0.950124   -3.825829
     49         42           0        0.490399   -0.023734   -1.425048
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554142   0.000000
     3  C    2.544646   1.502795   0.000000
     4  C    3.571631   2.633247   1.382768   0.000000
     5  N    3.299254   2.559130   1.404126   2.209443   0.000000
     6  C    4.430300   3.698541   2.263013   2.218270   1.364910
     7  N    4.590282   3.766379   2.286735   1.414216   2.220055
     8  C    6.996046   7.511103   7.079928   6.376178   7.695347
     9  C    7.440095   7.646411   7.064223   6.110896   7.741756
    10  C    7.122068   7.125195   6.288367   5.208683   6.807434
    11  C    6.292433   6.065105   5.122542   3.941211   5.668127
    12  N    7.972731   7.960656   6.949502   5.864347   7.216040
    13  C    7.766100   7.566474   6.374806   5.247702   6.465610
    14  N    6.757522   6.397563   5.198346   3.987271   5.420740
    15  C    9.117399   9.227183   8.006520   7.695044   7.097942
    16  C    9.587101   9.449106   8.106112   7.703801   7.127472
    17  C    8.806788   8.489526   7.068101   6.520009   6.182371
    18  C    7.634311   7.319262   5.897930   5.259445   5.167871
    19  N    9.437575   8.901769   7.423072   6.779408   6.560699
    20  C    8.788950   8.104772   6.602963   5.814360   5.905607
    21  N    7.631060   7.050839   5.562386   4.727829   4.973798
    22  H    1.095145   2.182813   3.480154   4.511574   4.274809
    23  H    1.096141   2.201375   2.816644   3.467187   3.679339
    24  H    1.097303   2.211343   2.841566   3.979877   3.111225
    25  H    2.178570   1.095444   2.121525   2.795897   3.413673
    26  H    2.184496   1.098415   2.143230   3.395767   2.792679
    27  H    3.955280   3.059454   2.216265   1.078181   3.265790
    28  H    3.389116   2.845749   2.153607   3.190774   1.014422
    29  H    5.314998   4.675495   3.298469   3.266429   2.167779
    30  H    5.922295   6.510059   6.165185   5.593688   6.810337
    31  H    7.523226   8.135625   7.862127   7.221084   8.564160
    32  H    7.476830   8.045870   7.507699   6.830720   7.943772
    33  H    7.219445   7.350847   6.903064   5.947853   7.752482
    34  H    8.537179   8.732879   8.118792   7.115836   8.763239
    35  H    5.614750   5.290603   4.482091   3.299876   5.249958
    36  H    8.786773   8.871778   7.887008   6.843785   8.110116
    37  H    8.483492   8.254137   6.971359   5.888588   6.868057
    38  H    9.136490   9.289086   8.073885   7.629184   7.326788
    39  H    8.176358   8.349266   7.197981   7.029515   6.251358
    40  H    9.916313  10.113023   8.946193   8.710870   7.994076
    41  H    9.786155   9.617302   8.302860   8.043555   7.191619
    42  H   10.597249  10.439779   9.069852   8.573349   8.138247
    43  H    6.970988   6.843881   5.511373   4.939989   4.865230
    44  H   10.365268   9.798434   8.322527   7.710772   7.406958
    45  H    9.285914   8.448976   6.954773   6.105378   6.337309
    46  O    7.561997   6.534096   5.294045   4.013381   5.560857
    47  H    7.704757   6.525927   5.345805   4.177591   5.614519
    48  H    8.250764   7.279240   6.099707   4.769321   6.451399
    49  Mo   6.492920   5.755062   4.333443   3.163176   4.269639
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.355403   0.000000
     8  C    7.448076   6.637282   0.000000
     9  C    7.331569   6.310317   1.554060   0.000000
    10  C    6.201386   5.151155   2.540140   1.502884   0.000000
    11  C    5.036521   3.883845   3.517497   2.632184   1.383359
    12  N    6.405455   5.470756   3.339951   2.559135   1.402721
    13  C    5.481850   4.583961   4.439303   3.698691   2.262927
    14  N    4.495893   3.427065   4.555727   3.765869   2.287542
    15  C    6.167724   6.556723   8.270296   8.491119   7.378498
    16  C    6.030922   6.410745   9.063919   9.047504   7.772930
    17  C    4.955267   5.170332   8.420565   8.215306   6.837748
    18  C    3.928809   3.958136   7.219069   6.992746   5.608731
    19  N    5.249964   5.372527   9.249051   8.839247   7.382506
    20  C    4.546509   4.427461   8.718379   8.155141   6.662836
    21  N    3.623365   3.366898   7.449584   6.961724   5.490994
    22  H    5.468310   5.618389   7.608173   8.111425   7.940447
    23  H    4.566176   4.492302   5.929891   6.429229   6.218714
    24  H    4.272163   4.720986   7.334248   7.889450   7.490737
    25  H    4.371035   4.130930   7.442487   7.453401   7.033958
    26  H    4.060479   4.368728   8.598241   8.734673   8.170370
    27  H    3.243935   2.188876   5.974392   5.549159   4.757451
    28  H    2.119489   3.194133   8.418123   8.586561   7.693990
    29  H    1.077768   2.170793   8.033387   7.931169   6.713057
    30  H    6.698538   5.969599   1.096224   2.200618   2.812382
    31  H    8.414163   7.603093   1.095155   2.183445   3.477494
    32  H    7.601893   6.898909   1.097179   2.210056   2.831580
    33  H    7.454507   6.356471   2.178307   1.095531   2.124073
    34  H    8.275152   7.232214   2.185067   1.098210   2.143878
    35  H    4.811954   3.592918   3.858334   3.056881   2.216556
    36  H    7.294352   6.425269   3.473425   2.847138   2.152530
    37  H    5.757113   5.010749   5.335270   4.675085   3.297854
    38  H    6.371202   6.549392   7.469838   7.670124   6.606065
    39  H    5.450161   5.971952   7.962474   8.289964   7.218494
    40  H    7.134569   7.597925   9.025722   9.343715   8.304596
    41  H    6.165701   6.742494   9.933331   9.958992   8.677495
    42  H    6.989546   7.259884   9.554706   9.463345   8.189471
    43  H    3.780245   3.799800   6.370632   6.318379   5.034292
    44  H    6.116067   6.298032  10.211529   9.782232   8.323432
    45  H    4.999844   4.775836   9.352080   8.649361   7.148168
    46  O    4.614339   3.470448   7.473335   6.439709   5.162633
    47  H    4.762793   3.731791   8.295316   7.283989   6.057735
    48  H    5.514557   4.318060   7.427666   6.242208   5.021136
    49  Mo   3.108499   2.104932   6.431676   5.747469   4.332010
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208738   0.000000
    13  C    2.217392   1.366208   0.000000
    14  N    1.413733   2.221241   1.355616   0.000000
    15  C    7.208595   6.467039   5.689142   6.184179   0.000000
    16  C    7.425557   6.826346   5.811459   6.210964   1.543303
    17  C    6.316470   5.983481   4.807032   5.022087   2.542819
    18  C    5.000949   4.906873   3.717333   3.753601   3.058574
    19  N    6.729350   6.553220   5.257975   5.349417   3.873337
    20  C    5.849460   5.994528   4.635786   4.475219   4.780049
    21  N    4.649171   4.932267   3.600243   3.315156   4.442527
    22  H    7.164401   8.874413   8.749992   7.735993  10.149325
    23  H    5.510792   7.126346   7.059877   6.117887   8.817852
    24  H    6.698838   8.189826   7.914199   7.001376   8.546342
    25  H    5.968348   8.004599   7.695710   6.466301   9.975033
    26  H    7.068165   8.956806   8.478506   7.297551   9.743789
    27  H    3.481931   5.596178   5.131736   3.815089   8.363827
    28  H    6.608590   8.067126   7.322897   6.346186   7.299050
    29  H    5.621536   6.702727   5.660150   4.853631   5.471009
    30  H    3.386797   3.737425   4.584241   4.444504   8.057129
    31  H    4.471531   4.304157   5.474694   5.591455   9.261021
    32  H    3.911072   3.161421   4.276927   4.670093   7.587696
    33  H    2.815096   3.404030   4.370836   4.143074   9.326038
    34  H    3.418961   2.766138   4.051923   4.381547   8.942296
    35  H    1.077870   3.264668   3.242595   2.187497   7.911164
    36  H    3.190295   1.014447   2.120509   3.195188   6.595996
    37  H    3.265965   2.168122   1.077796   2.171889   5.058348
    38  H    6.598195   5.607207   4.951493   5.627281   1.096984
    39  H    6.952855   6.486787   5.732082   6.031850   1.097172
    40  H    8.218688   7.359388   6.668302   7.232095   1.094430
    41  H    8.230951   7.807690   6.756035   7.021398   2.172105
    42  H    7.945635   7.110976   6.124532   6.689914   2.172715
    43  H    4.528311   4.413545   3.410055   3.468436   2.929514
    44  H    7.695541   7.439082   6.154132   6.301718   4.332377
    45  H    6.256814   6.549410   5.186878   4.915701   5.833530
    46  O    3.960227   5.329943   4.365992   3.329968   8.149339
    47  H    4.808618   6.291068   5.326347   4.251217   8.784997
    48  H    3.972216   5.166570   4.321975   3.442833   8.610916
    49  Mo   3.152577   4.282032   3.127083   2.109042   6.117777
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505456   0.000000
    18  C    2.638256   1.384220   0.000000
    19  N    2.560248   1.403657   2.210830   0.000000
    20  C    3.702882   2.264227   2.219416   1.367250   0.000000
    21  N    3.773750   2.289938   1.417985   2.221801   1.353630
    22  H   10.654029   9.896147   8.728678  10.525087   9.866090
    23  H    9.374325   8.593086   7.353295   9.288829   8.632652
    24  H    9.071807   8.423540   7.347593   9.136867   8.629184
    25  H   10.165087   9.117076   7.887314   9.455707   8.545938
    26  H    9.892327   8.959366   7.882103   9.305421   8.537655
    27  H    8.386819   7.152108   5.841093   7.365069   6.307456
    28  H    7.367921   6.571749   5.693523   6.997280   6.484724
    29  H    5.196672   4.180059   3.365558   4.456522   3.934238
    30  H    8.860146   8.192950   6.937958   9.046756   8.494652
    31  H   10.108748   9.502280   8.309715  10.341030   9.807586
    32  H    8.479232   7.983344   6.883110   8.906710   8.525672
    33  H    9.815234   8.884492   7.604221   9.421734   8.617245
    34  H    9.488355   8.703094   7.563655   9.295498   8.651766
    35  H    8.102490   6.938554   5.581612   7.293014   6.316520
    36  H    7.049691   6.372260   5.435779   7.002988   6.589104
    37  H    5.045799   4.092674   3.222961   4.507920   4.053655
    38  H    2.196655   2.827743   3.054617   4.145827   4.890336
    39  H    2.197911   2.833331   3.007705   4.198578   4.927146
    40  H    2.173810   3.478459   4.138978   4.709102   5.741486
    41  H    1.099744   2.136942   3.300737   2.885026   4.092185
    42  H    1.099549   2.136650   3.350603   2.815168   4.055782
    43  H    3.068459   2.220029   1.078060   3.267755   3.243710
    44  H    2.846888   2.154478   3.192884   1.014730   2.121058
    45  H    4.679251   3.299570   3.268166   2.169545   1.078118
    46  O    7.600479   6.112944   5.117469   5.684697   4.341573
    47  H    8.153137   6.652643   5.728123   6.108978   4.745086
    48  H    8.075306   6.607326   5.640533   6.160577   4.845681
    49  Mo   5.751126   4.330960   3.142285   4.294863   3.146109
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.715954   0.000000
    23  H    7.392697   1.773677   0.000000
    24  H    7.504949   1.769214   1.777423   0.000000
    25  H    7.485946   2.500050   2.538050   3.101796   0.000000
    26  H    7.592155   2.502584   3.099650   2.557737   1.756941
    27  H    5.210342   4.771509   3.671464   4.578122   2.831164
    28  H    5.641469   4.255446   3.977261   2.939399   3.844591
    29  H    3.193179   6.350412   5.473972   4.995900   5.410399
    30  H    7.174104   6.527172   4.851420   6.258937   6.483484
    31  H    8.540316   8.010938   6.431577   7.914221   7.992971
    32  H    7.291527   8.151839   6.440345   7.668753   8.104496
    33  H    7.421720   7.802594   6.220320   7.806828   7.010267
    34  H    7.539272   9.199730   7.521891   8.976457   8.520760
    35  H    5.114166   6.423966   4.864377   6.158244   5.063648
    36  H    5.610602   9.670198   7.904394   8.961580   8.935000
    37  H    3.215357   9.506370   7.842922   8.530641   8.468681
    38  H    4.407963  10.168788   8.711908   8.657142   9.954448
    39  H    4.398168   9.189380   7.928272   7.548892   9.150846
    40  H    5.506004  10.917930   9.632051   9.275317  10.901498
    41  H    4.315900  10.833042   9.690001   9.192014  10.401632
    42  H    4.333809  11.670669  10.338988  10.115721  11.113109
    43  H    2.190172   8.055036   6.605793   6.663696   7.433190
    44  H    3.195329  11.447125  10.255641  10.034678  10.365176
    45  H    2.169211  10.338191   9.171984   9.205656   8.804586
    46  O    3.838142   8.459397   7.295087   7.961540   6.397078
    47  H    4.396745   8.554114   7.559894   8.128830   6.349823
    48  H    4.396146   9.123069   7.895238   8.702867   7.057516
    49  Mo   2.112639   7.519322   6.177428   6.656506   5.939617
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.916720   0.000000
    28  H    2.766536   4.221883   0.000000
    29  H    4.927160   4.254113   2.565250   0.000000
    30  H    7.590197   5.257576   7.491788   7.343888   0.000000
    31  H    9.222855   6.753117   9.260280   9.042065   1.773712
    32  H    9.108599   6.565577   8.619618   8.058168   1.777562
    33  H    8.437524   5.233913   8.621735   8.166827   2.535123
    34  H    9.818760   6.534614   9.617850   8.816781   3.099474
    35  H    6.302277   2.637211   6.210731   5.564360   3.517093
    36  H    9.876089   6.591293   8.924536   7.525861   4.086887
    37  H    9.102967   5.902066   7.670284   5.735531   5.509612
    38  H    9.912729   8.179383   7.645637   5.814538   7.368010
    39  H    8.833774   7.766669   6.378065   4.785992   7.614842
    40  H   10.597465   9.400555   8.107517   6.406347   8.836251
    41  H    9.946635   8.820370   7.299650   5.220828   9.647584
    42  H   10.910225   9.189016   8.421388   6.171951   9.463078
    43  H    7.486344   5.511834   5.387839   3.394058   6.041429
    44  H   10.145934   8.305889   7.783808   5.263309  10.037020
    45  H    8.832219   6.519171   6.947333   4.465006   9.146151
    46  O    7.129245   3.757004   6.511643   4.987337   7.236031
    47  H    6.997333   3.957777   6.519838   5.144443   7.993221
    48  H    7.931419   4.359019   7.420924   5.887698   7.322443
    49  Mo   6.425208   3.346170   5.185094   3.343387   6.088529
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770129   0.000000
    33  H    2.502261   3.100817   0.000000
    34  H    2.502924   2.558947   1.757274   0.000000
    35  H    4.696055   4.464938   2.865326   3.957809   0.000000
    36  H    4.318911   3.059844   3.826026   2.715769   4.221061
    37  H    6.365402   5.016310   5.406910   4.911267   4.253372
    38  H    8.445367   6.730840   8.562838   8.041006   7.393510
    39  H    8.946306   7.348916   9.061957   8.857310   7.544510
    40  H    9.971151   8.268536  10.218806   9.752735   8.936071
    41  H   10.978848   9.378903  10.684738  10.457779   8.823188
    42  H   10.586357   8.915249  10.277966   9.792304   8.704230
    43  H    7.448799   6.002268   6.967578   6.944804   5.118231
    44  H   11.300325   9.838299  10.377226  10.193713   8.267660
    45  H   10.426588   9.241359   9.022188   9.119645   6.643125
    46  O    8.390936   7.828310   6.355034   7.009486   3.844678
    47  H    9.189756   8.697315   7.116510   7.885415   4.549326
    48  H    8.299691   7.800821   6.134672   6.683759   3.944270
    49  Mo   7.465756   6.577485   5.945799   6.441677   3.321282
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564919   0.000000
    38  H    5.634850   4.309285   0.000000
    39  H    6.726042   5.278898   1.783762   0.000000
    40  H    7.391468   6.013811   1.768311   1.766528   0.000000
    41  H    8.083541   6.036682   3.093636   2.535183   2.491774
    42  H    7.220058   5.229480   2.538213   3.094775   2.489931
    43  H    4.934651   3.120171   2.765166   2.649035   4.010435
    44  H    7.832047   5.336585   4.697604   4.779985   5.001292
    45  H    7.178425   4.656703   5.939326   5.993911   6.768854
    46  O    6.244124   4.687269   7.910460   7.993323   9.237219
    47  H    7.215449   5.624208   8.636625   8.586976   9.866938
    48  H    6.019779   4.657746   8.271205   8.540604   9.690276
    49  Mo   5.201072   3.374374   5.909178   5.875247   7.211859
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759937   0.000000
    43  H    3.769646   3.858055   0.000000
    44  H    2.956784   2.827867   4.225132   0.000000
    45  H    4.986540   4.928706   4.254173   2.565586   0.000000
    46  O    8.130671   8.058721   5.421238   6.424763   4.035058
    47  H    8.582492   8.639771   6.091619   6.780298   4.290112
    48  H    8.687714   8.435035   5.933466   6.865576   4.498975
    49  Mo   6.311889   6.351385   3.294760   5.217397   3.403871
                   46         47         48         49
    46  O    0.000000
    47  H    0.978331   0.000000
    48  H    0.978492   1.614461   0.000000
    49  Mo   2.174421   2.855834   2.829288   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475360   -2.746243    2.254321
      2          6           0       -4.093321   -3.237932    0.830367
      3          6           0       -2.727839   -2.776624    0.404871
      4          6           0       -2.321343   -1.735561   -0.409375
      5          7           0       -1.537093   -3.349121    0.880204
      6          6           0       -0.467475   -2.673629    0.367751
      7          7           0       -0.908842   -1.668128   -0.426780
      8          6           0       -3.064662    4.102852    2.043391
      9          6           0       -2.766129    4.286398    0.529359
     10          6           0       -1.642194    3.407547    0.057075
     11          6           0       -1.640969    2.145207   -0.508767
     12          7           0       -0.287103    3.727736    0.226876
     13          6           0        0.487577    2.692825   -0.215112
     14          7           0       -0.310229    1.697231   -0.673361
     15          6           0        4.085092    0.174246    3.401653
     16          6           0        4.813897   -0.377083    2.158004
     17          6           0        3.927532   -0.458529    0.943870
     18          6           0        2.574843   -0.220697    0.771435
     19          7           0        4.395837   -0.822714   -0.328260
     20          6           0        3.360242   -0.803884   -1.220763
     21          7           0        2.222227   -0.440291   -0.584338
     22          1           0       -5.481303   -3.096264    2.509090
     23          1           0       -4.472179   -1.651459    2.308752
     24          1           0       -3.787136   -3.130392    3.017769
     25          1           0       -4.826595   -2.864104    0.107485
     26          1           0       -4.148711   -4.334214    0.790192
     27          1           0       -2.937399   -1.052944   -0.972388
     28          1           0       -1.482246   -4.147561    1.503531
     29          1           0        0.563621   -2.911823    0.571926
     30          1           0       -3.348393    3.067823    2.266819
     31          1           0       -3.893907    4.753995    2.339581
     32          1           0       -2.198082    4.363563    2.663772
     33          1           0       -3.664767    4.047426   -0.049889
     34          1           0       -2.533202    5.339412    0.322058
     35          1           0       -2.489291    1.538922   -0.781845
     36          1           0        0.062692    4.597224    0.615127
     37          1           0        1.565158    2.683149   -0.195877
     38          1           0        3.711181    1.191202    3.230289
     39          1           0        3.243816   -0.466764    3.693457
     40          1           0        4.776005    0.214307    4.249481
     41          1           0        5.213646   -1.376726    2.382392
     42          1           0        5.681815    0.258529    1.930578
     43          1           0        1.850757    0.085627    1.509050
     44          1           0        5.357905   -1.054034   -0.553188
     45          1           0        3.451335   -1.035174   -2.269831
     46          8           0       -0.290161   -0.114086   -3.467536
     47          1           0       -0.450611   -0.885992   -4.046801
     48          1           0       -0.323024    0.721821   -3.975104
     49         42           0        0.275173   -0.205457   -1.369882
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1869318      0.1499609      0.1180975
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.7817999002 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12984 LenP2D=   51080.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.000729   -0.001662   -0.002193 Ang=  -0.33 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92547712     A.U. after   16 cycles
            NFock= 16  Conv=0.88D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12984 LenP2D=   51080.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000031331    0.000039769   -0.000070294
      3        6          -0.000015717    0.000161383   -0.000062457
      4        6           0.000125567   -0.000164198    0.000013387
      5        7          -0.000083984   -0.000184672    0.000099261
      6        6           0.000227467    0.000054494   -0.000035711
      7        7          -0.000286456    0.000313275   -0.000304298
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000023340   -0.000056248   -0.000120929
     10        6          -0.000165533   -0.000175839    0.000046139
     11        6           0.000120136    0.000277586   -0.000066388
     12        7           0.000203463   -0.000007918   -0.000119976
     13        6           0.000112358    0.000220747   -0.000004336
     14        7          -0.000171416   -0.000422027    0.000366479
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000081791   -0.000007252    0.000039668
     17        6          -0.000037282    0.000041686   -0.000129903
     18        6          -0.000112408   -0.000160089    0.000238434
     19        7           0.000189031    0.000036848    0.000217063
     20        6          -0.000249367    0.000021122    0.000033333
     21        7           0.000303011    0.000108398   -0.000424347
     22        1           0.000035658    0.000025863   -0.000039071
     23        1           0.000006910    0.000034523   -0.000006490
     24        1           0.000009722    0.000004473   -0.000018609
     25        1          -0.000011720   -0.000025227   -0.000005854
     26        1           0.000041387   -0.000002262    0.000008948
     27        1          -0.000035842    0.000104866    0.000114637
     28        1           0.000004286   -0.000003186    0.000000880
     29        1           0.000038862    0.000050304   -0.000004950
     30        1          -0.000010743   -0.000016026   -0.000004398
     31        1          -0.000012933   -0.000010891    0.000019525
     32        1          -0.000018941   -0.000011398   -0.000028265
     33        1          -0.000002914    0.000064328   -0.000016476
     34        1           0.000003559    0.000001615    0.000020758
     35        1           0.000051172   -0.000131070    0.000118779
     36        1          -0.000017962    0.000002037    0.000052403
     37        1           0.000021125   -0.000058290    0.000023451
     38        1          -0.000009397   -0.000018745    0.000001123
     39        1          -0.000025573    0.000005921    0.000003654
     40        1           0.000008877   -0.000008699   -0.000042823
     41        1           0.000023458   -0.000008228   -0.000039329
     42        1           0.000002312    0.000050749   -0.000025101
     43        1           0.000005998    0.000056632    0.000024777
     44        1          -0.000034724   -0.000055543   -0.000029635
     45        1           0.000054907   -0.000056562    0.000001607
     46        8           0.000311469   -0.000359141    0.000230142
     47        1          -0.000130610   -0.000005692   -0.000031458
     48        1          -0.000017713   -0.000069312    0.000025067
     49       42          -0.000306808    0.000396252   -0.000177665
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000424347 RMS     0.000126283

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000382505 RMS     0.000076100
 Search for a local minimum.
 Step number  17 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15   16
                                                     17
 DE= -3.07D-05 DEPred=-2.31D-05 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 1.09D-01 DXNew= 3.0514D+00 3.2572D-01
 Trust test= 1.33D+00 RLast= 1.09D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00082   0.00229   0.00230   0.00230   0.00256
     Eigenvalues ---    0.00396   0.00481   0.00600   0.00644   0.00749
     Eigenvalues ---    0.00757   0.01240   0.01369   0.01391   0.01398
     Eigenvalues ---    0.01473   0.01699   0.01836   0.01865   0.01871
     Eigenvalues ---    0.01876   0.01978   0.02020   0.02125   0.02150
     Eigenvalues ---    0.02193   0.02239   0.02300   0.02426   0.02740
     Eigenvalues ---    0.02998   0.03897   0.04005   0.04052   0.04197
     Eigenvalues ---    0.04461   0.05269   0.05303   0.05328   0.05346
     Eigenvalues ---    0.05362   0.05379   0.05559   0.05561   0.05569
     Eigenvalues ---    0.06790   0.09383   0.09429   0.09473   0.10277
     Eigenvalues ---    0.12457   0.12852   0.12951   0.12990   0.13421
     Eigenvalues ---    0.14564   0.14667   0.15521   0.15869   0.15966
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16004
     Eigenvalues ---    0.16006   0.16008   0.16015   0.16022   0.16063
     Eigenvalues ---    0.16083   0.16372   0.19174   0.20758   0.21497
     Eigenvalues ---    0.22029   0.22772   0.22805   0.23217   0.23475
     Eigenvalues ---    0.23878   0.23880   0.24605   0.24907   0.25579
     Eigenvalues ---    0.26622   0.27387   0.27483   0.28171   0.31852
     Eigenvalues ---    0.32099   0.32205   0.33718   0.33735   0.33763
     Eigenvalues ---    0.33786   0.33841   0.33916   0.34024   0.34027
     Eigenvalues ---    0.34093   0.34108   0.34135   0.34206   0.34246
     Eigenvalues ---    0.34268   0.34414   0.35755   0.36072   0.36197
     Eigenvalues ---    0.36324   0.36366   0.36394   0.39192   0.40166
     Eigenvalues ---    0.40267   0.42761   0.42837   0.43076   0.45261
     Eigenvalues ---    0.45424   0.45519   0.45543   0.45576   0.45587
     Eigenvalues ---    0.49406   0.49669   0.50488   0.53093   0.54283
     Eigenvalues ---    0.54492   0.55314   0.591831000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-5.20212881D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.21395    0.57146   -0.48868   -0.66567    0.36894
 Iteration  1 RMS(Cart)=  0.02177338 RMS(Int)=  0.00020797
 Iteration  2 RMS(Cart)=  0.00032493 RMS(Int)=  0.00007261
 New curvilinear step failed, DQL= 5.35D-06 SP=-3.43D-03.
 ITry= 1 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02099551 RMS(Int)=  0.00019204
 Iteration  2 RMS(Cart)=  0.00029998 RMS(Int)=  0.00007035
 New curvilinear step failed, DQL= 5.19D-06 SP=-4.34D-03.
 ITry= 2 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02022247 RMS(Int)=  0.00017695
 Iteration  2 RMS(Cart)=  0.00027613 RMS(Int)=  0.00006818
 New curvilinear step failed, DQL= 5.03D-06 SP=-3.76D-03.
 ITry= 3 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01945489 RMS(Int)=  0.00016272
 Iteration  2 RMS(Cart)=  0.00025338 RMS(Int)=  0.00006611
 New curvilinear step failed, DQL= 4.86D-06 SP=-3.77D-03.
 ITry= 4 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01869346 RMS(Int)=  0.00014936
 Iteration  2 RMS(Cart)=  0.00023173 RMS(Int)=  0.00006413
 New curvilinear step failed, DQL= 4.68D-06 SP=-3.70D-03.
 ITry= 5 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01793899 RMS(Int)=  0.00013686
 Iteration  2 RMS(Cart)=  0.00021119 RMS(Int)=  0.00006224
 New curvilinear step failed, DQL= 4.47D-06 SP=-3.63D-03.
 ITry= 6 IFail=1 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01719243 RMS(Int)=  0.00012526
 Iteration  2 RMS(Cart)=  0.00019176 RMS(Int)=  0.00006045
 New curvilinear step failed, DQL= 4.23D-06 SP=-3.62D-03.
 ITry= 7 IFail=1 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01645490 RMS(Int)=  0.00011454
 Iteration  2 RMS(Cart)=  0.00017343 RMS(Int)=  0.00005875
 New curvilinear step failed, DQL= 3.96D-06 SP=-3.53D-03.
 ITry= 8 IFail=1 DXMaxC= 9.56D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01572767 RMS(Int)=  0.00010473
 Iteration  2 RMS(Cart)=  0.00015620 RMS(Int)=  0.00005713
 New curvilinear step failed, DQL= 3.63D-06 SP=-3.71D-03.
 ITry= 9 IFail=1 DXMaxC= 9.03D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01501232 RMS(Int)=  0.00009582
 Iteration  2 RMS(Cart)=  0.00014008 RMS(Int)=  0.00005561
 New curvilinear step failed, DQL= 3.24D-06 SP=-3.84D-03.
 ITry=10 IFail=1 DXMaxC= 8.50D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00437513 RMS(Int)=  0.00588057 XScale=  4.99574872
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00437474 RMS(Int)=  0.00440697 XScale=  2.49599761
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00437325 RMS(Int)=  0.00293273 XScale=  1.66310046
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00436974 RMS(Int)=  0.00146085 XScale=  1.24709329
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00436089 RMS(Int)=  0.00009909 XScale=  0.99831810
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00087218 RMS(Int)=  0.00116791 XScale=  1.18793696
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00087164 RMS(Int)=  0.00087563 XScale=  1.13420820
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00087091 RMS(Int)=  0.00058458 XScale=  1.08522634
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00086979 RMS(Int)=  0.00029711 XScale=  1.04045248
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00086766 RMS(Int)=  0.00007000 XScale=  0.99955040
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00002526 RMS(Int)=  0.00006819 XScale=  0.99995720
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000017 RMS(Int)=  0.00006818 XScale=  0.99996667
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000623 RMS(Int)=  0.00000744 XScale=  5.06955204
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00004  -0.00007   0.00000  -0.00009  -6.39530
    Y1       -5.00423   0.00009  -0.00007   0.00000  -0.00008  -5.00431
    Z1        5.81251  -0.00007   0.00001   0.00000   0.00001   5.81252
    X8       -3.86641   0.00001   0.00002   0.00000   0.00005  -3.86636
    Y8        7.95289  -0.00007   0.00004   0.00000   0.00003   7.95293
    Z8        5.10348  -0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00005   0.00005   0.00000   0.00004   9.87687
   Y15        0.52825   0.00004   0.00003   0.00000   0.00005   0.52829
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60239
    R1        2.93690   0.00000   0.00019   0.00004   0.00023   2.93713
    R2        2.06952  -0.00005   0.00011  -0.00005   0.00007   2.06959
    R3        2.07141   0.00003  -0.00006   0.00000  -0.00007   2.07134
    R4        2.07360   0.00000  -0.00002  -0.00005  -0.00007   2.07353
    R5        2.83987  -0.00004   0.00004   0.00000   0.00001   2.83988
    R6        2.07009   0.00000  -0.00004   0.00001  -0.00003   2.07006
    R7        2.07570   0.00000  -0.00005  -0.00002  -0.00007   2.07563
    R8        2.61305  -0.00008   0.00006   0.00014   0.00018   2.61323
    R9        2.65341   0.00007  -0.00038  -0.00010  -0.00049   2.65292
   R10        2.67248  -0.00009   0.00002  -0.00027  -0.00028   2.67220
   R11        2.03747   0.00005   0.00015  -0.00003   0.00012   2.03759
   R12        2.57931   0.00013   0.00033   0.00053   0.00084   2.58015
   R13        1.91698   0.00000  -0.00003   0.00002  -0.00001   1.91697
   R14        2.56134   0.00006  -0.00057   0.00011  -0.00047   2.56087
   R15        2.03669   0.00003   0.00001  -0.00003  -0.00003   2.03666
   R16        3.97774  -0.00035   0.00103  -0.00104  -0.00005   3.97769
   R17        2.93675   0.00001  -0.00015   0.00017   0.00002   2.93677
   R18        2.07156   0.00002  -0.00007   0.00000  -0.00007   2.07149
   R19        2.06954   0.00001   0.00001   0.00006   0.00007   2.06961
   R20        2.07337  -0.00003   0.00003  -0.00009  -0.00006   2.07331
   R21        2.84004   0.00003   0.00006   0.00018   0.00026   2.84030
   R22        2.07025  -0.00001  -0.00003   0.00000  -0.00002   2.07023
   R23        2.07532   0.00000   0.00002  -0.00006  -0.00004   2.07528
   R24        2.61417  -0.00015  -0.00008   0.00004  -0.00006   2.61411
   R25        2.65076   0.00020  -0.00010   0.00014   0.00006   2.65082
   R26        2.67157  -0.00012  -0.00046  -0.00035  -0.00081   2.67076
   R27        2.03688   0.00002  -0.00003  -0.00002  -0.00005   2.03683
   R28        2.58176  -0.00003   0.00002   0.00011   0.00017   2.58193
   R29        1.91703   0.00001   0.00003   0.00003   0.00006   1.91708
   R30        2.56174   0.00017  -0.00030   0.00025  -0.00005   2.56170
   R31        2.03674   0.00002   0.00014  -0.00005   0.00009   2.03683
   R32        3.98551  -0.00012  -0.00011  -0.00067  -0.00076   3.98475
   R33        2.91642  -0.00005   0.00046  -0.00004   0.00041   2.91683
   R34        2.07300  -0.00001  -0.00009  -0.00004  -0.00013   2.07287
   R35        2.07336   0.00002  -0.00006   0.00003  -0.00003   2.07332
   R36        2.06817  -0.00002   0.00005  -0.00004   0.00001   2.06819
   R37        2.84490  -0.00006   0.00007  -0.00014  -0.00007   2.84483
   R38        2.07821   0.00001   0.00004   0.00003   0.00007   2.07828
   R39        2.07785   0.00004  -0.00018   0.00006  -0.00011   2.07773
   R40        2.61580   0.00000   0.00005   0.00008   0.00014   2.61593
   R41        2.65253  -0.00011   0.00001  -0.00024  -0.00024   2.65229
   R42        2.67960   0.00013  -0.00059   0.00010  -0.00049   2.67911
   R43        2.03724   0.00003   0.00006   0.00005   0.00011   2.03734
   R44        2.58373   0.00010   0.00004   0.00018   0.00021   2.58393
   R45        1.91756  -0.00001   0.00000  -0.00001   0.00000   1.91756
   R46        2.55799  -0.00013   0.00044  -0.00023   0.00020   2.55819
   R47        2.03735   0.00000  -0.00004   0.00000  -0.00004   2.03731
   R48        3.99231   0.00006  -0.00079   0.00040  -0.00038   3.99193
   R49        1.84878   0.00006   0.00004   0.00012   0.00016   1.84893
   R50        1.84908  -0.00007  -0.00040   0.00012  -0.00027   1.84881
   R51        4.10906  -0.00030  -0.00036  -0.00040  -0.00077   4.10829
    A1        1.91540  -0.00001   0.00006   0.00001   0.00008   1.91548
    A2        1.93988  -0.00001   0.00003  -0.00016  -0.00012   1.93976
    A3        1.95253  -0.00002  -0.00023  -0.00021  -0.00044   1.95210
    A4        1.88634   0.00001  -0.00003   0.00005   0.00002   1.88636
    A5        1.87797   0.00002   0.00008   0.00023   0.00031   1.87828
    A6        1.88944   0.00001   0.00010   0.00009   0.00018   1.88963
    A7        1.96672   0.00000  -0.00120   0.00001  -0.00128   1.96544
    A8        1.90933   0.00001   0.00014   0.00005   0.00022   1.90955
    A9        1.91439   0.00000   0.00008  -0.00014  -0.00004   1.91436
   A10        1.89297   0.00002   0.00082   0.00016   0.00102   1.89398
   A11        1.91966  -0.00002   0.00026  -0.00018   0.00011   1.91978
   A12        1.85741   0.00000  -0.00003   0.00011   0.00007   1.85747
   A13        2.29822   0.00000   0.00007  -0.00007   0.00000   2.29822
   A14        2.15261  -0.00007  -0.00032  -0.00005  -0.00039   2.15222
   A15        1.83073   0.00006   0.00006   0.00013   0.00021   1.83094
   A16        1.91427   0.00001  -0.00039   0.00032  -0.00010   1.91417
   A17        2.23469  -0.00004   0.00029  -0.00019   0.00011   2.23480
   A18        2.13421   0.00003   0.00009  -0.00012  -0.00002   2.13419
   A19        1.91313  -0.00008   0.00023  -0.00047  -0.00025   1.91287
   A20        2.18313   0.00004  -0.00013   0.00015   0.00002   2.18315
   A21        2.18690   0.00003  -0.00011   0.00033   0.00023   2.18713
   A22        1.90926  -0.00005  -0.00047   0.00043  -0.00005   1.90921
   A23        2.17635   0.00007  -0.00023  -0.00004  -0.00026   2.17609
   A24        2.19757  -0.00002   0.00069  -0.00038   0.00031   2.19789
   A25        1.85735   0.00005   0.00056  -0.00038   0.00021   1.85757
   A26        2.21487   0.00024  -0.00033   0.00047   0.00018   2.21505
   A27        2.20802  -0.00029  -0.00016  -0.00008  -0.00024   2.20777
   A28        1.93885  -0.00002   0.00018  -0.00020  -0.00002   1.93883
   A29        1.91635   0.00003  -0.00025   0.00040   0.00014   1.91649
   A30        1.95097  -0.00002  -0.00015  -0.00027  -0.00042   1.95055
   A31        1.88628  -0.00001  -0.00001  -0.00006  -0.00007   1.88621
   A32        1.88971   0.00001   0.00001   0.00004   0.00005   1.88976
   A33        1.87952   0.00001   0.00023   0.00011   0.00034   1.87986
   A34        1.96141   0.00007  -0.00059  -0.00006  -0.00059   1.96081
   A35        1.90899  -0.00002   0.00012   0.00000   0.00009   1.90908
   A36        1.91547  -0.00002   0.00012  -0.00010   0.00001   1.91548
   A37        1.89624   0.00000   0.00077   0.00037   0.00112   1.89736
   A38        1.92066  -0.00002  -0.00048   0.00007  -0.00042   1.92024
   A39        1.85806  -0.00001   0.00012  -0.00029  -0.00017   1.85789
   A40        2.29538  -0.00003   0.00036   0.00004   0.00036   2.29573
   A41        2.15428   0.00006  -0.00073   0.00021  -0.00046   2.15382
   A42        1.83066  -0.00003   0.00022  -0.00021  -0.00001   1.83065
   A43        1.91517   0.00010  -0.00060   0.00044  -0.00013   1.91504
   A44        2.23472   0.00002   0.00063   0.00024   0.00085   2.23557
   A45        2.13306  -0.00012   0.00006  -0.00073  -0.00070   2.13236
   A46        1.91315  -0.00001   0.00016  -0.00009   0.00008   1.91323
   A47        2.18350  -0.00003   0.00009  -0.00025  -0.00017   2.18333
   A48        2.18653   0.00004  -0.00025   0.00034   0.00009   2.18662
   A49        1.90920  -0.00006  -0.00068   0.00016  -0.00053   1.90867
   A50        2.17480   0.00007  -0.00022   0.00010  -0.00012   2.17468
   A51        2.19918  -0.00001   0.00090  -0.00026   0.00064   2.19983
   A52        1.85656   0.00000   0.00091  -0.00031   0.00060   1.85717
   A53        2.19641   0.00000   0.00022   0.00038   0.00050   2.19691
   A54        2.22793   0.00000  -0.00117   0.00013  -0.00093   2.22699
   A55        1.94578   0.00001  -0.00012  -0.00001  -0.00013   1.94565
   A56        1.94733   0.00002  -0.00025   0.00016  -0.00009   1.94725
   A57        1.91688  -0.00006  -0.00002  -0.00030  -0.00031   1.91656
   A58        1.89843  -0.00002   0.00032  -0.00004   0.00029   1.89872
   A59        1.87786   0.00002   0.00029   0.00009   0.00038   1.87824
   A60        1.87487   0.00002  -0.00020   0.00010  -0.00011   1.87477
   A61        1.97272   0.00010  -0.00047   0.00032  -0.00015   1.97257
   A62        1.90917  -0.00002  -0.00043   0.00004  -0.00040   1.90877
   A63        1.91020   0.00000   0.00024   0.00000   0.00025   1.91045
   A64        1.90645  -0.00004  -0.00002  -0.00003  -0.00005   1.90640
   A65        1.90625  -0.00005   0.00075  -0.00030   0.00045   1.90670
   A66        1.85535   0.00001  -0.00004  -0.00005  -0.00009   1.85526
   A67        2.30034   0.00007  -0.00123   0.00007  -0.00115   2.29919
   A68        2.15139  -0.00014   0.00138  -0.00026   0.00110   2.15250
   A69        1.83145   0.00007  -0.00014   0.00020   0.00005   1.83150
   A70        1.91294  -0.00010   0.00023  -0.00030  -0.00008   1.91287
   A71        2.23947   0.00003  -0.00061   0.00000  -0.00061   2.23886
   A72        2.13077   0.00007   0.00038   0.00030   0.00068   2.13145
   A73        1.91275   0.00000   0.00010  -0.00003   0.00008   1.91283
   A74        2.18506   0.00005  -0.00026   0.00026   0.00000   2.18506
   A75        2.18531  -0.00005   0.00015  -0.00022  -0.00007   2.18524
   A76        1.91089  -0.00003  -0.00022  -0.00011  -0.00032   1.91056
   A77        2.17515  -0.00005   0.00042  -0.00012   0.00030   2.17545
   A78        2.19710   0.00008  -0.00021   0.00024   0.00003   2.19712
   A79        1.85674   0.00006   0.00003   0.00024   0.00027   1.85702
   A80        2.17425  -0.00020  -0.00022  -0.00092  -0.00111   2.17313
   A81        2.25217   0.00014   0.00019   0.00069   0.00086   2.25302
   A82        1.94055  -0.00005  -0.00014   0.00003  -0.00011   1.94044
   A83        2.19036   0.00007  -0.00431  -0.00188  -0.00619   2.18417
   A84        2.14723  -0.00001   0.00405   0.00221   0.00627   2.15350
   A85        1.89947  -0.00012   0.00293   0.00100   0.00392   1.90339
   A86        1.84894   0.00016  -0.00314  -0.00116  -0.00418   1.84476
   A87        1.89144  -0.00025  -0.01600  -0.01063  -0.02636   1.86509
   A88        1.80626  -0.00011   0.00361   0.00133   0.00472   1.81098
   A89        1.78086   0.00038   0.00106   0.00505   0.00561   1.78647
   A90        2.21804  -0.00007   0.01303   0.00532   0.01799   2.23603
    D1        3.12736   0.00001  -0.00019   0.00012  -0.00007   3.12729
    D2        1.02022  -0.00001  -0.00054  -0.00013  -0.00066   1.01956
    D3       -1.01096  -0.00002  -0.00063  -0.00020  -0.00084  -1.01181
    D4        1.04176   0.00002  -0.00021   0.00015  -0.00006   1.04170
    D5       -1.06538  -0.00001  -0.00056  -0.00010  -0.00065  -1.06603
    D6       -3.09656  -0.00002  -0.00065  -0.00018  -0.00084  -3.09740
    D7       -1.07265   0.00002  -0.00019   0.00029   0.00009  -1.07256
    D8        3.10339   0.00000  -0.00054   0.00004  -0.00050   3.10290
    D9        1.07221  -0.00001  -0.00064  -0.00004  -0.00068   1.07153
   D10       -1.74163  -0.00002   0.01083   0.00573   0.01658  -1.72505
   D11        1.32890  -0.00001   0.00651   0.00613   0.01264   1.34154
   D12        0.37485   0.00001   0.01081   0.00591   0.01673   0.39158
   D13       -2.83780   0.00002   0.00649   0.00631   0.01279  -2.82502
   D14        2.39964   0.00001   0.01138   0.00604   0.01745   2.41709
   D15       -0.81301   0.00002   0.00706   0.00644   0.01350  -0.79951
   D16        3.07527   0.00004  -0.00190   0.00074  -0.00121   3.07406
   D17       -0.07243   0.00006  -0.00479   0.00195  -0.00283  -0.07526
   D18       -0.00490   0.00004   0.00185   0.00040   0.00222  -0.00269
   D19        3.13058   0.00006  -0.00104   0.00161   0.00059   3.13117
   D20       -3.08659  -0.00001   0.00121   0.00142   0.00267  -3.08392
   D21        0.06275  -0.00001   0.00291  -0.00014   0.00279   0.06554
   D22        0.00010   0.00000  -0.00212   0.00173  -0.00038  -0.00028
   D23       -3.13375  -0.00001  -0.00042   0.00017  -0.00026  -3.13400
   D24        0.00793  -0.00006  -0.00092  -0.00236  -0.00326   0.00468
   D25       -3.05522  -0.00004  -0.00286  -0.00243  -0.00518  -3.06040
   D26       -3.12797  -0.00008   0.00177  -0.00349  -0.00174  -3.12971
   D27        0.09206  -0.00006  -0.00017  -0.00356  -0.00367   0.08840
   D28        0.00494  -0.00003   0.00163  -0.00330  -0.00168   0.00326
   D29       -3.13799   0.00000   0.00100  -0.00159  -0.00059  -3.13858
   D30        3.13876  -0.00003  -0.00008  -0.00174  -0.00180   3.13696
   D31       -0.00416   0.00000  -0.00070  -0.00002  -0.00071  -0.00487
   D32       -0.00777   0.00006  -0.00044   0.00343   0.00297  -0.00479
   D33        3.05579   0.00007   0.00138   0.00353   0.00491   3.06070
   D34        3.13518   0.00002   0.00019   0.00168   0.00187   3.13705
   D35       -0.08445   0.00004   0.00201   0.00179   0.00381  -0.08064
   D36        0.96317   0.00009   0.00503  -0.00132   0.00366   0.96683
   D37        2.89552  -0.00001   0.00899   0.00008   0.00877   2.90429
   D38       -0.96030  -0.00018   0.01032  -0.00250   0.00806  -0.95224
   D39       -2.08477   0.00008   0.00275  -0.00140   0.00134  -2.08343
   D40       -0.15242  -0.00001   0.00672   0.00000   0.00645  -0.14598
   D41        2.27494  -0.00018   0.00805  -0.00258   0.00574   2.28068
   D42       -1.04701  -0.00001  -0.00078  -0.00056  -0.00134  -1.04835
   D43        1.06055   0.00002  -0.00012  -0.00014  -0.00025   1.06030
   D44        3.09293  -0.00001   0.00016  -0.00054  -0.00039   3.09254
   D45       -3.13249   0.00000  -0.00072  -0.00061  -0.00133  -3.13383
   D46       -1.02494   0.00003  -0.00006  -0.00019  -0.00024  -1.02518
   D47        1.00745  -0.00001   0.00022  -0.00060  -0.00039   1.00706
   D48        1.06594  -0.00002  -0.00075  -0.00084  -0.00158   1.06436
   D49       -3.10969   0.00001  -0.00008  -0.00041  -0.00049  -3.11018
   D50       -1.07730  -0.00002   0.00019  -0.00082  -0.00064  -1.07794
   D51        1.62646  -0.00001  -0.01234  -0.00967  -0.02202   1.60444
   D52       -1.42100  -0.00004  -0.00981  -0.01036  -0.02019  -1.44119
   D53       -0.48841  -0.00003  -0.01264  -0.00988  -0.02252  -0.51093
   D54        2.74731  -0.00006  -0.01010  -0.01057  -0.02069   2.72662
   D55       -2.51641  -0.00001  -0.01296  -0.00978  -0.02273  -2.53913
   D56        0.71932  -0.00004  -0.01042  -0.01047  -0.02089   0.69842
   D57       -3.05319  -0.00010   0.00087  -0.00016   0.00068  -3.05251
   D58        0.06498  -0.00008   0.00440  -0.00277   0.00163   0.06661
   D59        0.00714  -0.00007  -0.00136   0.00046  -0.00092   0.00622
   D60        3.12532  -0.00005   0.00217  -0.00216   0.00002   3.12533
   D61        3.06380   0.00007  -0.00116   0.00068  -0.00045   3.06335
   D62       -0.08201   0.00005  -0.00173   0.00105  -0.00067  -0.08268
   D63       -0.00490   0.00005   0.00078   0.00014   0.00094  -0.00396
   D64        3.13248   0.00003   0.00021   0.00051   0.00072   3.13320
   D65       -0.00685   0.00006   0.00145  -0.00088   0.00058  -0.00627
   D66        3.06657   0.00012   0.00095   0.00205   0.00302   3.06959
   D67       -3.12664   0.00005  -0.00185   0.00154  -0.00032  -3.12696
   D68       -0.05322   0.00010  -0.00235   0.00447   0.00212  -0.05110
   D69        0.00076  -0.00001   0.00011  -0.00071  -0.00061   0.00015
   D70       -3.14037  -0.00002   0.00095   0.00060   0.00154  -3.13884
   D71       -3.13660   0.00001   0.00067  -0.00107  -0.00039  -3.13700
   D72        0.00544   0.00000   0.00152   0.00023   0.00175   0.00720
   D73        0.00364  -0.00003  -0.00093   0.00096   0.00002   0.00367
   D74       -3.06815  -0.00009  -0.00048  -0.00206  -0.00255  -3.07070
   D75       -3.13841  -0.00002  -0.00179  -0.00037  -0.00216  -3.14057
   D76        0.07298  -0.00008  -0.00133  -0.00339  -0.00473   0.06825
   D77       -0.77060   0.00002   0.00665   0.00508   0.01168  -0.75891
   D78       -2.73136  -0.00007   0.00734   0.00537   0.01261  -2.71874
   D79        1.22617  -0.00013  -0.00978  -0.00411  -0.01384   1.21233
   D80        2.28835   0.00008   0.00613   0.00862   0.01471   2.30307
   D81        0.32759   0.00000   0.00681   0.00892   0.01564   0.34324
   D82       -1.99807  -0.00006  -0.01031  -0.00057  -0.01080  -2.00887
   D83       -1.05848   0.00000   0.00133  -0.00047   0.00086  -1.05762
   D84        3.09648   0.00000   0.00198  -0.00067   0.00132   3.09779
   D85        1.07024   0.00000   0.00214  -0.00063   0.00151   1.07175
   D86        1.06801   0.00000   0.00148  -0.00041   0.00107   1.06908
   D87       -1.06022   0.00000   0.00214  -0.00061   0.00153  -1.05870
   D88       -3.08646   0.00000   0.00230  -0.00058   0.00172  -3.08474
   D89       -3.13820   0.00001   0.00106  -0.00038   0.00067  -3.13752
   D90        1.01676   0.00000   0.00171  -0.00059   0.00113   1.01789
   D91       -1.00948   0.00000   0.00187  -0.00055   0.00133  -1.00816
   D92       -0.09138   0.00003  -0.01121  -0.00187  -0.01306  -0.10444
   D93        3.04601   0.00006  -0.00860  -0.00080  -0.00937   3.03664
   D94        2.03838   0.00004  -0.01209  -0.00163  -0.01372   2.02467
   D95       -1.10742   0.00007  -0.00948  -0.00056  -0.01002  -1.11744
   D96       -2.22230   0.00001  -0.01174  -0.00187  -0.01361  -2.23591
   D97        0.91508   0.00003  -0.00912  -0.00080  -0.00991   0.90517
   D98        3.14096  -0.00001   0.00058   0.00055   0.00115  -3.14107
   D99        0.00020   0.00003   0.00390   0.00175   0.00564   0.00584
   D100       0.00301  -0.00003  -0.00169  -0.00038  -0.00204   0.00097
   D101      -3.13776   0.00001   0.00163   0.00082   0.00245  -3.13531
   D102      -3.14007  -0.00001  -0.00089  -0.00076  -0.00169   3.14142
   D103      -0.00993   0.00002  -0.00209   0.00088  -0.00122  -0.01115
   D104      -0.00172   0.00001   0.00111   0.00006   0.00115  -0.00057
   D105       3.12842   0.00004  -0.00008   0.00171   0.00163   3.13005
   D106      -0.00323   0.00004   0.00167   0.00055   0.00221  -0.00103
   D107      -3.13722  -0.00003   0.00105  -0.00144  -0.00043  -3.13765
   D108       3.13760   0.00001  -0.00140  -0.00056  -0.00196   3.13564
   D109       0.00361  -0.00006  -0.00202  -0.00255  -0.00459  -0.00099
   D110      -0.00026   0.00002  -0.00010   0.00029   0.00020  -0.00006
   D111       3.13111   0.00004  -0.00098   0.00160   0.00064   3.13175
   D112      -3.13040  -0.00002   0.00110  -0.00136  -0.00027  -3.13067
   D113       0.00097   0.00000   0.00022  -0.00005   0.00017   0.00114
   D114       0.00210  -0.00003  -0.00094  -0.00051  -0.00145   0.00065
   D115       3.13563   0.00003  -0.00029   0.00160   0.00134   3.13697
   D116      -3.12911  -0.00005  -0.00005  -0.00183  -0.00189  -3.13101
   D117       0.00442   0.00002   0.00060   0.00027   0.00089   0.00531
   D118      -1.13152   0.00001   0.00374  -0.00071   0.00302  -1.12850
   D119       0.86582  -0.00011   0.00731   0.00051   0.00772   0.87354
   D120       2.90354   0.00028   0.01994   0.01238   0.03255   2.93609
   D121       2.01946  -0.00007   0.00297  -0.00317  -0.00023   2.01924
   D122      -2.26638  -0.00019   0.00655  -0.00195   0.00447  -2.26192
   D123      -0.22866   0.00020   0.01917   0.00992   0.02930  -0.19936
   D124      -0.76336   0.00007   0.01221   0.02104   0.03337  -0.72999
   D125      -2.76603   0.00013   0.01474   0.02169   0.03658  -2.72945
   D126       1.46817  -0.00005   0.00119   0.01161   0.01252   1.48070
   D127       2.49561   0.00001   0.01668   0.01696   0.03377   2.52938
   D128       0.49293   0.00006   0.01922   0.01761   0.03698   0.52992
   D129      -1.55605  -0.00011   0.00567   0.00753   0.01292  -1.54312
         Item               Value     Threshold  Converged?
 Maximum Force            0.000380     0.000450     YES
 RMS     Force            0.000077     0.000300     YES
 Maximum Displacement     0.132706     0.001800     NO 
 RMS     Displacement     0.021834     0.001200     NO 
 Predicted change in Energy=-2.065323D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384247   -2.648165    3.075854
      2          6           0       -3.301115   -3.129328    1.600284
      3          6           0       -2.058906   -2.648129    0.904752
      4          6           0       -1.838748   -1.587853    0.044718
      5          7           0       -0.791693   -3.216867    1.108596
      6          6           0        0.142615   -2.520795    0.396733
      7          7           0       -0.462261   -1.507144   -0.268908
      8          6           0       -2.045990    4.208507    2.700643
      9          6           0       -2.076957    4.428963    1.162600
     10          6           0       -1.082855    3.562840    0.441028
     11          6           0       -1.200726    2.304725   -0.121865
     12          7           0        0.273867    3.892560    0.305729
     13          6           0        0.936013    2.867570   -0.308864
     14          7           0        0.061471    1.869373   -0.585288
     15          6           0        5.226613    0.279561    2.435482
     16          6           0        5.671427   -0.257705    1.058553
     17          6           0        4.548254   -0.313976    0.057750
     18          6           0        3.190195   -0.076475    0.182403
     19          7           0        4.734204   -0.650929   -1.291986
     20          6           0        3.532448   -0.615504   -1.943290
     21          7           0        2.557043   -0.266856   -1.071719
     22          1           0       -4.311100   -3.011855    3.532026
     23          1           0       -3.382425   -1.553682    3.135452
     24          1           0       -2.547659   -3.026721    3.676527
     25          1           0       -4.173227   -2.762578    1.048120
     26          1           0       -3.350149   -4.226058    1.565440
     27          1           0       -2.563367   -0.901036   -0.362499
     28          1           0       -0.602470   -4.025985    1.690458
     29          1           0        1.195119   -2.751795    0.376051
     30          1           0       -2.280780    3.168355    2.954779
     31          1           0       -2.789379    4.852164    3.182846
     32          1           0       -1.065310    4.453894    3.127008
     33          1           0       -3.079741    4.203952    0.783186
     34          1           0       -1.888653    5.486783    0.935485
     35          1           0       -2.084429    1.693075   -0.203734
     36          1           0        0.696422    4.761789    0.614032
     37          1           0        1.990804    2.866061   -0.530585
     38          1           0        4.834638    1.301292    2.360392
     39          1           0        4.459998   -0.360531    2.889722
     40          1           0        6.081374    0.302112    3.118614
     41          1           0        6.098762   -1.263717    1.180360
     42          1           0        6.478817    0.374576    0.662045
     43          1           0        2.641240    0.214786    1.063397
     44          1           0        5.625719   -0.876234   -1.721070
     45          1           0        3.397335   -0.825404   -2.992089
     46          8           0       -0.553602    0.064710   -3.323836
     47          1           0       -0.857738   -0.712299   -3.834769
     48          1           0       -0.692426    0.893532   -3.824780
     49         42           0        0.487652   -0.020722   -1.417312
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554264   0.000000
     3  C    2.543661   1.502798   0.000000
     4  C    3.563791   2.633334   1.382864   0.000000
     5  N    3.303764   2.558636   1.403867   2.209491   0.000000
     6  C    4.430876   3.698395   2.262961   2.218129   1.365356
     7  N    4.585560   3.766226   2.286613   1.414070   2.220179
     8  C    6.996118   7.525288   7.087937   6.379237   7.697016
     9  C    7.446831   7.669283   7.081811   6.124416   7.753292
    10  C    7.128484   7.144905   6.304272   5.220926   6.818713
    11  C    6.286834   6.075061   5.130417   3.948035   5.671800
    12  N    7.989773   7.985192   6.970027   5.879302   7.233531
    13  C    7.781021   7.586889   6.392600   5.260714   6.481862
    14  N    6.759074   6.408645   5.208075   3.995016   5.428349
    15  C    9.117487   9.221726   7.999581   7.689104   7.085594
    16  C    9.580659   9.436430   8.092949   7.694146   7.108521
    17  C    8.802383   8.480461   7.058346   6.512813   6.168151
    18  C    7.629478   7.312141   5.889674   5.252951   5.155126
    19  N    9.432721   8.892359   7.413556   6.772615   6.548463
    20  C    8.784315   8.097766   6.595919   5.809250   5.897397
    21  N    7.627051   7.046372   5.557327   4.723817   4.966928
    22  H    1.095180   2.183002   3.479547   4.505732   4.277998
    23  H    1.096106   2.201366   2.815234   3.454959   3.685949
    24  H    1.097266   2.211110   2.839885   3.970255   3.116703
    25  H    2.178826   1.095431   2.122264   2.799390   3.412449
    26  H    2.184549   1.098378   2.143286   3.399566   2.787986
    27  H    3.943168   3.059751   2.216470   1.078246   3.265888
    28  H    3.399411   2.845139   2.153376   3.190820   1.014416
    29  H    5.316979   4.675190   3.298325   3.266327   2.168026
    30  H    5.921504   6.522005   6.171169   5.593331   6.811522
    31  H    7.524644   8.152951   7.872592   7.226712   8.567528
    32  H    7.471233   8.052017   7.507622   6.826523   7.936588
    33  H    7.231912   7.381981   6.928773   5.969120   7.772362
    34  H    8.543732   8.756391   8.136752   7.130668   8.774213
    35  H    5.593889   5.290594   4.480564   3.299481   5.244131
    36  H    8.810213   8.900715   7.910957   6.860697   8.131300
    37  H    8.503191   8.275851   6.990468   5.902016   6.887033
    38  H    9.146593   9.295087   8.076990   7.631749   7.323685
    39  H    8.173132   8.340490   7.188138   7.019585   6.237894
    40  H    9.914834  10.105009   8.936961   8.703398   7.978874
    41  H    9.769189   9.592421   8.278895   8.024887   7.162284
    42  H   10.594502  10.430950   9.060264   8.568204   8.121465
    43  H    6.967996   6.839806   5.505709   4.935333   4.854206
    44  H   10.360005   9.787553   8.311920   7.703420   7.393832
    45  H    9.280746   8.441990   6.948256   6.100828   6.331088
    46  O    7.505216   6.480561   5.244654   3.966072   5.520135
    47  H    7.608385   6.430546   5.258640   4.096266   5.542029
    48  H    8.210253   7.240164   6.064577   4.737546   6.422105
    49  Mo   6.487187   5.755352   4.333613   3.163158   4.269927
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.355154   0.000000
     8  C    7.441874   6.632879   0.000000
     9  C    7.335679   6.316156   1.554070   0.000000
    10  C    6.205993   5.156925   2.539758   1.503022   0.000000
    11  C    5.035787   3.885524   3.507907   2.632493   1.383328
    12  N    6.415344   5.479863   3.349204   2.558970   1.402753
    13  C    5.491978   4.592917   4.443825   3.698803   2.263088
    14  N    4.499392   3.431510   4.550854   3.765566   2.287058
    15  C    6.151872   6.547467   8.270289   8.495876   7.386959
    16  C    6.010603   6.398857   9.066533   9.056111   7.784486
    17  C    4.939090   5.160970   8.421507   8.222504   6.847334
    18  C    3.912593   3.948535   7.219434   7.000190   5.618760
    19  N    5.237448   5.364983   9.248039   8.844333   7.389003
    20  C    4.538371   4.422248   8.715283   8.158347   6.666675
    21  N    3.614700   3.361401   7.446307   6.965404   5.495801
    22  H    5.468709   5.614696   7.612854   8.122274   7.949996
    23  H    4.567471   4.485442   5.931100   6.433384   6.223081
    24  H    4.272070   4.714282   7.317960   7.882170   7.485747
    25  H    4.371413   4.133031   7.473419   7.491710   7.066107
    26  H    4.058718   4.370037   8.609959   8.757436   8.189740
    27  H    3.243824   2.188784   5.979795   5.565196   4.771138
    28  H    2.120016   3.194265   8.420871   8.598772   7.705978
    29  H    1.077753   2.170722   8.022114   7.930222   6.713270
    30  H    6.692000   5.963175   1.096188   2.200586   2.812398
    31  H    8.409491   7.600716   1.095191   2.183584   3.477376
    32  H    7.586815   6.886936   1.097149   2.209740   2.829978
    33  H    7.466937   6.369829   2.178372   1.095519   2.125006
    34  H    8.278744   7.238796   2.185069   1.098191   2.143678
    35  H    4.803851   3.588465   3.842431   3.058105   2.216954
    36  H    7.306843   6.435965   3.490112   2.846635   2.152495
    37  H    5.770090   5.021048   5.342162   4.675063   3.298016
    38  H    6.362341   6.546576   7.477346   7.680311   6.619311
    39  H    5.433372   5.959890   7.952341   8.285770   7.218875
    40  H    7.116621   7.587349   9.027107   9.349613   8.314324
    41  H    6.137589   6.723589   9.929424   9.962394   8.684347
    42  H    6.971443   7.251628   9.566987   9.481028   8.209310
    43  H    3.764435   3.791015   6.371852   6.326967   5.046354
    44  H    6.103614   6.290494  10.210840   9.787333   8.329767
    45  H    4.995165   4.772522   9.347579   8.650878   7.149481
    46  O    4.583906   3.436809   7.462749   6.441694   5.166355
    47  H    4.709244   3.674717   8.266672   7.272741   6.050614
    48  H    5.493278   4.296562   7.443274   6.268186   5.047252
    49  Mo   3.108082   2.104903   6.423649   5.747422   4.331493
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208729   0.000000
    13  C    2.217525   1.366296   0.000000
    14  N    1.413306   2.220880   1.355592   0.000000
    15  C    7.207774   6.489939   5.713010   6.191223   0.000000
    16  C    7.428723   6.850190   5.836208   6.220794   1.543518
    17  C    6.319859   6.002235   4.827517   5.031076   2.542846
    18  C    5.004286   4.926807   3.740332   3.763587   3.057797
    19  N    6.732642   6.564343   5.269974   5.355911   3.873280
    20  C    5.852201   5.999923   4.641619   4.479561   4.779642
    21  N    4.651459   4.940748   3.610306   3.320838   4.441355
    22  H    7.161799   8.893923   8.766542   7.739382  10.149079
    23  H    5.500657   7.144044   7.075287   6.117322   8.829852
    24  H    6.683287   8.197545   7.922245   6.995882   8.538794
    25  H    5.990174   8.038573   7.722972   6.485034   9.976792
    26  H    7.079416   8.979550   8.497279   7.308834   9.727200
    27  H    3.491647   5.610257   5.143046   3.822902   8.360999
    28  H    6.612133   8.086334   7.340662   6.354139   7.284984
    29  H    5.617507   6.708286   5.666878   4.854330   5.448240
    30  H    3.373146   3.750755   4.592340   4.439095   8.060754
    31  H    4.464794   4.310698   5.478065   5.587774   9.258692
    32  H    3.897749   3.173028   4.280997   4.661601   7.582319
    33  H    2.820794   3.401708   4.370900   4.146105   9.334155
    34  H    3.422970   2.759462   4.048137   4.381938   8.943834
    35  H    1.077844   3.264788   3.242461   2.186675   7.900305
    36  H    3.190279   1.014477   2.120662   3.194934   6.628023
    37  H    3.266192   2.168177   1.077843   2.172258   5.094900
    38  H    6.602582   5.633555   4.977693   5.637629   1.096913
    39  H    6.943849   6.503038   5.750658   6.032844   1.097156
    40  H    8.218281   7.384496   6.693573   7.239781   1.094437
    41  H    8.228736   7.828255   6.777853   7.027278   2.172023
    42  H    7.957096   7.141750   6.154703   6.706161   2.173045
    43  H    4.531379   4.438979   3.439209   3.480090   2.927622
    44  H    7.699111   7.449271   6.164717   6.307869   4.332675
    45  H    6.259238   6.549110   5.186122   4.917571   5.833158
    46  O    3.960941   5.339558   4.377789   3.336881   8.162524
    47  H    4.796428   6.295155   5.335261   4.250777   8.793132
    48  H    3.995173   5.195093   4.348598   3.466257   8.637295
    49  Mo   3.152222   4.281162   3.126006   2.108638   6.114896
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505421   0.000000
    18  C    2.637611   1.384293   0.000000
    19  N    2.560868   1.403532   2.210834   0.000000
    20  C    3.703284   2.264275   2.219518   1.367359   0.000000
    21  N    3.773265   2.289725   1.417727   2.221725   1.353738
    22  H   10.646795   9.891273   8.723867  10.519629   9.861178
    23  H    9.378982   8.596789   7.355404   9.289609   8.630716
    24  H    9.059504   8.414660   7.337289   9.129953   8.623457
    25  H   10.158332   9.112667   7.885721   9.448676   8.540251
    26  H    9.868819   8.942163   7.868159   9.289951   8.527451
    27  H    8.381235   7.148174   5.837833   7.360778   6.303919
    28  H    7.345816   6.555509   5.679538   6.983270   6.475573
    29  H    5.169490   4.157859   3.342928   4.440846   3.925072
    30  H    8.864037   8.194822   6.938772   9.046101   8.491306
    31  H   10.109828   9.502425   8.309600  10.339848   9.805007
    32  H    8.477104   7.979036   6.877810   8.900623   8.517399
    33  H    9.826757   8.895180   7.615451   9.430480   8.624492
    34  H    9.495741   8.709362   7.570447   9.300289   8.655263
    35  H    8.096432   6.934630   5.576923   7.291941   6.317032
    36  H    7.081215   6.396050   5.460221   7.016703   6.595318
    37  H    5.082348   4.123024   3.256596   4.524953   4.061243
    38  H    2.196696   2.827236   3.057134   4.142598   4.887891
    39  H    2.198025   2.833729   3.003774   4.200738   4.927815
    40  H    2.173776   3.478349   4.138064   4.709198   5.741246
    41  H    1.099778   2.136899   3.296243   2.889640   4.094305
    42  H    1.099490   2.136903   3.353884   2.813107   4.055751
    43  H    3.066807   2.219823   1.078116   3.267689   3.244040
    44  H    2.847977   2.154360   3.192899   1.014729   2.121119
    45  H    4.679901   3.299650   3.268211   2.169795   1.078097
    46  O    7.619729   6.132492   5.131244   5.709768   4.366280
    47  H    8.171980   6.673463   5.738267   6.143235   4.781297
    48  H    8.103759   6.633011   5.663319   6.184556   4.864849
    49  Mo   5.749574   4.330161   3.141009   4.294890   3.146618
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.712110   0.000000
    23  H    7.391447   1.773689   0.000000
    24  H    7.498044   1.769414   1.777481   0.000000
    25  H    7.484576   2.500187   2.538454   3.101736   0.000000
    26  H    7.584510   2.503034   3.099608   2.557164   1.756943
    27  H    5.208049   4.762085   3.651364   4.564264   2.836694
    28  H    5.634109   4.263071   3.991045   2.954109   3.841758
    29  H    3.182106   6.351870   5.477561   4.997710   5.410261
    30  H    7.170626   6.530728   4.852206   6.242684   6.510965
    31  H    8.537559   8.017503   6.433415   7.898037   8.028474
    32  H    7.282597   8.150864   6.438949   7.645844   8.127631
    33  H    7.429813   7.819222   6.226967   7.806226   7.056801
    34  H    7.543038   9.210707   7.525913   8.968130   8.560603
    35  H    5.112532   6.407054   4.834914   6.127600   5.077703
    36  H    5.620582   9.696365   7.929674   8.975735   8.973183
    37  H    3.229338   9.527261   7.864194   8.545310   8.495244
    38  H    4.407483  10.179414   8.733368   8.658072   9.968888
    39  H    4.395796   9.185544   7.936472   7.538892   9.148437
    40  H    5.504863  10.915896   9.644053   9.265668  10.901198
    41  H    4.313857  10.814413   9.685007   9.170585  10.381610
    42  H    4.335630  11.667348  10.347948  10.106097  11.111113
    43  H    2.190385   8.052352   6.611009   6.652856   7.436524
    44  H    3.195274  11.440991  10.256286  10.028098  10.355967
    45  H    2.169306  10.332697   9.167459   9.201043   8.797122
    46  O    3.854618   8.401600   7.234904   7.908115   6.341076
    47  H    4.415155   8.454782   7.460961   8.039399   6.248097
    48  H    4.414170   9.081268   7.853010   8.664864   7.016286
    49  Mo   2.112438   7.514708   6.168883   6.648032   5.943056
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.923231   0.000000
    28  H    2.757789   4.221973   0.000000
    29  H    4.924181   4.254054   2.565648   0.000000
    30  H    7.599418   5.257768   7.494915   7.333477   0.000000
    31  H    9.238213   6.761647   9.264520   9.031861   1.773669
    32  H    9.110463   6.564763   8.613143   8.037366   1.777538
    33  H    8.470543   5.257389   8.642446   8.174509   2.535077
    34  H    9.842362   6.553185   9.628967   8.814577   3.099423
    35  H    6.306200   2.642726   6.204177   5.554138   3.491591
    36  H    9.902591   6.606620   8.948228   7.533876   4.108754
    37  H    9.122349   5.912677   7.691450   5.745904   5.521374
    38  H    9.908293   8.185039   7.641389   5.797519   7.380270
    39  H    8.814443   7.758656   6.364147   4.764045   7.608900
    40  H   10.576875   9.396662   8.089859   6.381496   8.841257
    41  H    9.909877   8.805931   7.266142   5.187196   9.644094
    42  H   10.889928   9.189014   8.400428   6.146012   9.475884
    43  H    7.474616   5.510551   5.375779   3.371100   6.043772
    44  H   10.128607   8.301052   7.768512   5.248415  10.036682
    45  H    8.824062   6.515400   6.940346   4.461514   9.140916
    46  O    7.080705   3.706931   6.471423   4.967886   7.213651
    47  H    6.908029   3.873171   6.447775   5.109283   7.948740
    48  H    7.894818   4.325307   7.391048   5.873518   7.325305
    49  Mo   6.427314   3.346087   5.185434   3.342965   6.078619
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770353   0.000000
    33  H    2.502571   3.100630   0.000000
    34  H    2.502934   2.558814   1.757140   0.000000
    35  H    4.684627   4.444611   2.875614   3.965900   0.000000
    36  H    4.331025   3.084404   3.820890   2.703989   4.221241
    37  H    6.370582   5.023846   5.406142   4.905887   4.253263
    38  H    8.450488   6.733200   8.576153   8.046821   7.389297
    39  H    8.933733   7.332395   9.061990   8.849604   7.524380
    40  H    9.969822   8.265135  10.227640   9.755419   8.924859
    41  H   10.973286   9.370402  10.691027  10.460784   8.810388
    42  H   10.597297   8.923606  10.297807   9.809383   8.707307
    43  H    7.449091   5.997252   6.980085   6.951995   5.111057
    44  H   11.299417   9.832802  10.385789  10.198581   8.267408
    45  H   10.423053   9.231984   9.027715   9.122017   6.645855
    46  O    8.381845   7.819218   6.354709   7.023037   3.837973
    47  H    9.161954   8.671734   7.101572   7.889659   4.524931
    48  H    8.317139   7.819371   6.155607   6.722278   3.960922
    49  Mo   7.459585   6.563895   5.951164   6.443220   3.320462
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565026   0.000000
    38  H    5.670066   4.346682   0.000000
    39  H    6.751403   5.310962   1.783873   0.000000
    40  H    7.426935   6.051715   1.768506   1.766450   0.000000
    41  H    8.112505   6.071056   3.093502   2.534405   2.491777
    42  H    7.258516   5.269927   2.538998   3.094925   2.489567
    43  H    4.965832   3.161187   2.770141   2.640896   4.008249
    44  H    7.844615   5.351134   4.693161   4.783750   5.001866
    45  H    7.177449   4.654487   5.936137   5.995086   6.768755
    46  O    6.255551   4.703596   7.929231   7.995331   9.251185
    47  H    7.223080   5.642383   8.650879   8.580258   9.875720
    48  H    6.049410   4.684262   8.304881   8.555974   9.718275
    49  Mo   5.200227   3.373317   5.908896   5.869033   7.208923
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759857   0.000000
    43  H    3.762195   3.861815   0.000000
    44  H    2.965166   2.823392   4.225009   0.000000
    45  H    4.989905   4.928304   4.254485   2.565885   0.000000
    46  O    8.142877   8.089387   5.429305   6.452770   4.063528
    47  H    8.593513   8.673389   6.090514   6.821276   4.339188
    48  H    8.707777   8.475119   5.955527   6.890328   4.513786
    49  Mo   6.306940   6.354058   3.293528   5.217653   3.404951
                   46         47         48         49
    46  O    0.000000
    47  H    0.978414   0.000000
    48  H    0.978347   1.614349   0.000000
    49  Mo   2.174015   2.851745   2.832728   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.459188   -2.766223    2.249658
      2          6           0       -4.067381   -3.269333    0.832230
      3          6           0       -2.706479   -2.794925    0.406454
      4          6           0       -2.309966   -1.747079   -0.404169
      5          7           0       -1.510705   -3.356688    0.881206
      6          6           0       -0.447320   -2.668610    0.371349
      7          7           0       -0.898283   -1.666947   -0.422216
      8          6           0       -3.070432    4.088026    2.059142
      9          6           0       -2.776861    4.285165    0.545838
     10          6           0       -1.653319    3.411267    0.063106
     11          6           0       -1.650321    2.144454   -0.492568
     12          7           0       -0.298447    3.743011    0.211377
     13          6           0        0.478022    2.710875   -0.234221
     14          7           0       -0.318944    1.705982   -0.673157
     15          6           0        4.094144    0.177540    3.391293
     16          6           0        4.818749   -0.379085    2.147282
     17          6           0        3.931429   -0.453841    0.933459
     18          6           0        2.577616   -0.218595    0.765775
     19          7           0        4.397292   -0.810549   -0.341544
     20          6           0        3.359592   -0.788586   -1.231694
     21          7           0        2.222636   -0.429783   -0.590446
     22          1           0       -5.461384   -3.125792    2.506042
     23          1           0       -4.469715   -1.670965    2.291462
     24          1           0       -3.767889   -3.133144    3.018726
     25          1           0       -4.803623   -2.913592    0.103282
     26          1           0       -4.108220   -4.366606    0.804718
     27          1           0       -2.932465   -1.068677   -0.965311
     28          1           0       -1.448396   -4.156362    1.502238
     29          1           0        0.585900   -2.896711    0.576241
     30          1           0       -3.353690    3.051120    2.274127
     31          1           0       -3.898535    4.736632    2.364096
     32          1           0       -2.201437    4.342781    2.678564
     33          1           0       -3.677344    4.051425   -0.032657
     34          1           0       -2.544732    5.340003    0.347207
     35          1           0       -2.497116    1.528970   -0.749207
     36          1           0        0.049922    4.618065    0.588314
     37          1           0        1.555851    2.709212   -0.228887
     38          1           0        3.726985    1.196833    3.219667
     39          1           0        3.248941   -0.457943    3.683771
     40          1           0        4.785937    0.212977    4.238619
     41          1           0        5.210643   -1.381848    2.371774
     42          1           0        5.691658    0.249583    1.919939
     43          1           0        1.855557    0.084260    1.506885
     44          1           0        5.359110   -1.039603   -0.569830
     45          1           0        3.448260   -1.014688   -2.282079
     46          8           0       -0.344095   -0.141632   -3.451729
     47          1           0       -0.534021   -0.927175   -4.003222
     48          1           0       -0.374166    0.679116   -3.983358
     49         42           0        0.272433   -0.195150   -1.367653
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1866588      0.1502792      0.1179963
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.7433662449 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12980 LenP2D=   51073.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.000408   -0.001727   -0.001809 Ang=  -0.29 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92550247     A.U. after   16 cycles
            NFock= 16  Conv=0.84D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12980 LenP2D=   51073.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000009035    0.000066126   -0.000009927
      3        6          -0.000062108    0.000246643    0.000150817
      4        6           0.000003702   -0.000390491   -0.000317637
      5        7           0.000049119   -0.000027675   -0.000019427
      6        6           0.000103191   -0.000330625   -0.000015648
      7        7          -0.000161761    0.000581183   -0.000060414
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000006251   -0.000063627   -0.000127161
     10        6          -0.000115107   -0.000094913    0.000172423
     11        6          -0.000054611    0.000252515   -0.000133744
     12        7           0.000236360   -0.000107480   -0.000256833
     13        6           0.000061448    0.000392468    0.000240787
     14        7           0.000224845   -0.000492774    0.000231303
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000041616   -0.000009539    0.000068888
     17        6          -0.000204145   -0.000122174    0.000004250
     18        6           0.000026978    0.000183698    0.000255267
     19        7           0.000257792    0.000013974    0.000197368
     20        6          -0.000320828    0.000201828    0.000185553
     21        7           0.000374172   -0.000094662   -0.000631364
     22        1           0.000054176    0.000031556   -0.000039520
     23        1           0.000009623    0.000055794   -0.000000987
     24        1           0.000010140    0.000014913   -0.000008426
     25        1           0.000000505    0.000006418   -0.000009254
     26        1           0.000037493   -0.000004797   -0.000003197
     27        1          -0.000010051    0.000076502    0.000123152
     28        1           0.000016641    0.000007552    0.000009911
     29        1           0.000031251    0.000046987   -0.000041254
     30        1          -0.000017321   -0.000041321   -0.000001455
     31        1           0.000002063   -0.000017211    0.000008308
     32        1          -0.000024038   -0.000009208   -0.000022042
     33        1          -0.000004848    0.000020951   -0.000028036
     34        1          -0.000008679   -0.000002224    0.000021825
     35        1           0.000031319   -0.000099054    0.000161741
     36        1          -0.000015421   -0.000006412    0.000055404
     37        1          -0.000003685   -0.000060240   -0.000024938
     38        1          -0.000021704   -0.000000473    0.000016190
     39        1          -0.000046031    0.000013026    0.000015809
     40        1          -0.000007302    0.000003404   -0.000030525
     41        1           0.000035520    0.000001176   -0.000064755
     42        1          -0.000006960    0.000086300   -0.000028717
     43        1          -0.000020599    0.000007025   -0.000004228
     44        1          -0.000039665   -0.000058464   -0.000032329
     45        1           0.000060629   -0.000042860   -0.000009939
     46        8           0.000245759   -0.000622963    0.000425602
     47        1          -0.000069625    0.000055477   -0.000084241
     48        1           0.000016351    0.000077087   -0.000042118
     49       42          -0.000618164    0.000392929   -0.000315152
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000631364 RMS     0.000166791

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000461862 RMS     0.000090844
 Search for a local minimum.
 Step number  18 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15   16
                                                     17   18
 DE= -2.54D-05 DEPred=-2.07D-05 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 1.23D-01 DXNew= 3.0514D+00 3.6843D-01
 Trust test= 1.23D+00 RLast= 1.23D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00055   0.00219   0.00230   0.00230   0.00233
     Eigenvalues ---    0.00386   0.00483   0.00584   0.00678   0.00750
     Eigenvalues ---    0.00771   0.01245   0.01349   0.01392   0.01395
     Eigenvalues ---    0.01480   0.01707   0.01828   0.01849   0.01865
     Eigenvalues ---    0.01873   0.01964   0.02008   0.02085   0.02151
     Eigenvalues ---    0.02189   0.02242   0.02316   0.02410   0.02811
     Eigenvalues ---    0.03021   0.03762   0.04010   0.04058   0.04143
     Eigenvalues ---    0.04464   0.05291   0.05305   0.05331   0.05348
     Eigenvalues ---    0.05363   0.05372   0.05558   0.05561   0.05572
     Eigenvalues ---    0.07057   0.09381   0.09423   0.09472   0.10607
     Eigenvalues ---    0.12700   0.12851   0.12950   0.13195   0.13616
     Eigenvalues ---    0.14516   0.14735   0.15204   0.15868   0.15958
     Eigenvalues ---    0.15994   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16004
     Eigenvalues ---    0.16006   0.16009   0.16016   0.16027   0.16064
     Eigenvalues ---    0.16093   0.16249   0.19024   0.20658   0.21740
     Eigenvalues ---    0.22019   0.22764   0.22803   0.23225   0.23460
     Eigenvalues ---    0.23754   0.23926   0.24589   0.24904   0.25461
     Eigenvalues ---    0.27251   0.27399   0.27603   0.28726   0.31848
     Eigenvalues ---    0.32104   0.32236   0.33718   0.33740   0.33764
     Eigenvalues ---    0.33787   0.33841   0.33915   0.34024   0.34033
     Eigenvalues ---    0.34094   0.34110   0.34168   0.34210   0.34248
     Eigenvalues ---    0.34276   0.34455   0.35769   0.36072   0.36199
     Eigenvalues ---    0.36326   0.36365   0.36393   0.39304   0.39834
     Eigenvalues ---    0.40362   0.42760   0.42840   0.43081   0.45277
     Eigenvalues ---    0.45424   0.45474   0.45570   0.45586   0.45757
     Eigenvalues ---    0.49339   0.49678   0.50611   0.53078   0.54308
     Eigenvalues ---    0.54525   0.55970   0.601491000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-6.38908246D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.57174    0.02125   -0.46405   -0.23071    0.10177
 Iteration  1 RMS(Cart)=  0.03874846 RMS(Int)=  0.00055169
 Iteration  2 RMS(Cart)=  0.00091675 RMS(Int)=  0.00014872
 New curvilinear step failed, DQL= 1.20D-05 SP=-1.61D-02.
 ITry= 1 IFail=1 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03743233 RMS(Int)=  0.00051347
 Iteration  2 RMS(Cart)=  0.00085214 RMS(Int)=  0.00014302
 New curvilinear step failed, DQL= 1.15D-05 SP=-1.53D-02.
 ITry= 2 IFail=1 DXMaxC= 1.95D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03611976 RMS(Int)=  0.00047674
 Iteration  2 RMS(Cart)=  0.00078998 RMS(Int)=  0.00013755
 New curvilinear step failed, DQL= 1.11D-05 SP=-1.47D-02.
 ITry= 3 IFail=1 DXMaxC= 1.87D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03481130 RMS(Int)=  0.00044153
 Iteration  2 RMS(Cart)=  0.00073026 RMS(Int)=  0.00013229
 New curvilinear step failed, DQL= 1.06D-05 SP=-1.40D-02.
 ITry= 4 IFail=1 DXMaxC= 1.80D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03350755 RMS(Int)=  0.00040784
 Iteration  2 RMS(Cart)=  0.00067301 RMS(Int)=  0.00012724
 New curvilinear step failed, DQL= 1.02D-05 SP=-1.32D-02.
 ITry= 5 IFail=1 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03220924 RMS(Int)=  0.00037567
 Iteration  2 RMS(Cart)=  0.00061821 RMS(Int)=  0.00012242
 New curvilinear step failed, DQL= 9.82D-06 SP=-1.24D-02.
 ITry= 6 IFail=1 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03091724 RMS(Int)=  0.00034506
 Iteration  2 RMS(Cart)=  0.00056588 RMS(Int)=  0.00011781
 New curvilinear step failed, DQL= 9.42D-06 SP=-1.17D-02.
 ITry= 7 IFail=1 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02963247 RMS(Int)=  0.00031601
 Iteration  2 RMS(Cart)=  0.00051602 RMS(Int)=  0.00011342
 New curvilinear step failed, DQL= 9.01D-06 SP=-1.09D-02.
 ITry= 8 IFail=1 DXMaxC= 1.50D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02835613 RMS(Int)=  0.00028856
 Iteration  2 RMS(Cart)=  0.00046865 RMS(Int)=  0.00010924
 New curvilinear step failed, DQL= 8.59D-06 SP=-1.03D-02.
 ITry= 9 IFail=1 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02708957 RMS(Int)=  0.00026271
 Iteration  2 RMS(Cart)=  0.00042379 RMS(Int)=  0.00010527
 New curvilinear step failed, DQL= 8.15D-06 SP=-9.64D-03.
 ITry=10 IFail=1 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00782190 RMS(Int)=  0.00903817 XScale=  4.99214736
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00782051 RMS(Int)=  0.00676917 XScale=  2.49258601
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00781532 RMS(Int)=  0.00449935 XScale=  1.66003629
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00780332 RMS(Int)=  0.00223891 XScale=  1.24457773
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00777408 RMS(Int)=  0.00024282 XScale=  0.99682295
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00155482 RMS(Int)=  0.00179058 XScale=  1.18573431
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00155300 RMS(Int)=  0.00134410 XScale=  1.13233143
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00155051 RMS(Int)=  0.00090101 XScale=  1.08370940
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00154674 RMS(Int)=  0.00046752 XScale=  1.03937036
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00153968 RMS(Int)=  0.00014819 XScale=  0.99911108
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00007105 RMS(Int)=  0.00014174 XScale=  0.99988471
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000073 RMS(Int)=  0.00014173 XScale=  0.99990580
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001791 RMS(Int)=  0.00002152 XScale=  5.06892762
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001791 RMS(Int)=  0.00001641 XScale=  2.53456712
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001791 RMS(Int)=  0.00001143 XScale=  1.68978482
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001792 RMS(Int)=  0.00000688 XScale=  1.26739768
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001793 RMS(Int)=  0.00000443 XScale=  1.01396817
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000443 XScale=  1.01398458
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39530   0.00008  -0.00011   0.00000   0.00006  -6.39524
    Y1       -5.00431   0.00015  -0.00011   0.00000   0.00006  -5.00425
    Z1        5.81252  -0.00004   0.00001   0.00000  -0.00001   5.81251
    X8       -3.86636   0.00004   0.00005   0.00000  -0.00005  -3.86641
    Y8        7.95293  -0.00014   0.00005   0.00000  -0.00002   7.95291
    Z8        5.10348  -0.00004  -0.00001   0.00000   0.00000   5.10348
   X15        9.87687  -0.00012   0.00006   0.00000  -0.00002   9.87685
   Y15        0.52829   0.00013   0.00006   0.00000  -0.00004   0.52825
   Z15        4.60239   0.00006  -0.00001   0.00000   0.00000   4.60240
    R1        2.93713  -0.00002   0.00031  -0.00001   0.00030   2.93743
    R2        2.06959  -0.00007   0.00019  -0.00016   0.00003   2.06962
    R3        2.07134   0.00006  -0.00018   0.00014  -0.00004   2.07130
    R4        2.07353   0.00000  -0.00008  -0.00003  -0.00012   2.07341
    R5        2.83988  -0.00004   0.00007   0.00006   0.00004   2.83992
    R6        2.07006   0.00001  -0.00006   0.00002  -0.00004   2.07003
    R7        2.07563   0.00000  -0.00008  -0.00002  -0.00011   2.07553
    R8        2.61323  -0.00007   0.00023  -0.00008   0.00010   2.61333
    R9        2.65292   0.00010  -0.00059  -0.00001  -0.00062   2.65231
   R10        2.67220  -0.00004  -0.00021  -0.00009  -0.00035   2.67185
   R11        2.03759   0.00001   0.00020   0.00000   0.00020   2.03779
   R12        2.58015  -0.00003   0.00100   0.00025   0.00122   2.58136
   R13        1.91697   0.00000  -0.00002  -0.00001  -0.00003   1.91694
   R14        2.56087   0.00019  -0.00076   0.00015  -0.00062   2.56025
   R15        2.03666   0.00002  -0.00003   0.00002  -0.00002   2.03664
   R16        3.97769  -0.00027   0.00049  -0.00068  -0.00028   3.97741
   R17        2.93677   0.00001  -0.00006   0.00007   0.00001   2.93678
   R18        2.07149   0.00004  -0.00015   0.00011  -0.00004   2.07146
   R19        2.06961  -0.00001   0.00009  -0.00003   0.00006   2.06967
   R20        2.07331  -0.00003  -0.00001  -0.00009  -0.00011   2.07320
   R21        2.84030   0.00003   0.00027   0.00003   0.00034   2.84064
   R22        2.07023   0.00001  -0.00004   0.00004   0.00000   2.07023
   R23        2.07528  -0.00001  -0.00002  -0.00005  -0.00007   2.07521
   R24        2.61411  -0.00009  -0.00006  -0.00015  -0.00029   2.61382
   R25        2.65082   0.00020   0.00000   0.00027   0.00033   2.65115
   R26        2.67076   0.00005  -0.00098  -0.00005  -0.00104   2.66972
   R27        2.03683   0.00002  -0.00005   0.00002  -0.00003   2.03680
   R28        2.58193  -0.00013   0.00021  -0.00031  -0.00001   2.58192
   R29        1.91708   0.00000   0.00007   0.00002   0.00008   1.91717
   R30        2.56170   0.00025  -0.00024   0.00035   0.00012   2.56181
   R31        2.03683   0.00000   0.00013   0.00002   0.00015   2.03697
   R32        3.98475  -0.00009  -0.00066  -0.00097  -0.00162   3.98313
   R33        2.91683  -0.00010   0.00068  -0.00017   0.00049   2.91732
   R34        2.07287   0.00001  -0.00016  -0.00001  -0.00017   2.07269
   R35        2.07332   0.00003  -0.00012   0.00009  -0.00003   2.07330
   R36        2.06819  -0.00002   0.00007  -0.00006   0.00001   2.06819
   R37        2.84483  -0.00003   0.00007  -0.00002   0.00005   2.84489
   R38        2.07828   0.00001   0.00007   0.00002   0.00009   2.07837
   R39        2.07773   0.00005  -0.00021   0.00010  -0.00011   2.07762
   R40        2.61593  -0.00004   0.00022   0.00004   0.00028   2.61622
   R41        2.65229  -0.00010  -0.00024  -0.00025  -0.00050   2.65179
   R42        2.67911   0.00024  -0.00073   0.00034  -0.00038   2.67874
   R43        2.03734   0.00001   0.00011   0.00004   0.00015   2.03749
   R44        2.58393   0.00012   0.00025   0.00025   0.00049   2.58442
   R45        1.91756  -0.00001   0.00000  -0.00002  -0.00002   1.91754
   R46        2.55819  -0.00029   0.00038  -0.00049  -0.00011   2.55809
   R47        2.03731   0.00001  -0.00007   0.00002  -0.00005   2.03726
   R48        3.99193   0.00014  -0.00086   0.00111   0.00026   3.99219
   R49        1.84893   0.00002   0.00012   0.00012   0.00024   1.84917
   R50        1.84881   0.00008  -0.00052   0.00007  -0.00045   1.84836
   R51        4.10829  -0.00037   0.00077  -0.00389  -0.00313   4.10516
    A1        1.91548   0.00000   0.00010   0.00006   0.00016   1.91564
    A2        1.93976  -0.00001  -0.00007  -0.00012  -0.00019   1.93957
    A3        1.95210   0.00000  -0.00053  -0.00016  -0.00069   1.95141
    A4        1.88636   0.00000   0.00001   0.00001   0.00002   1.88638
    A5        1.87828   0.00001   0.00026   0.00027   0.00053   1.87880
    A6        1.88963   0.00000   0.00026  -0.00005   0.00021   1.88983
    A7        1.96544   0.00006  -0.00170   0.00024  -0.00168   1.96376
    A8        1.90955   0.00000   0.00026  -0.00011   0.00019   1.90974
    A9        1.91436  -0.00002   0.00002  -0.00010  -0.00002   1.91434
   A10        1.89398  -0.00002   0.00128   0.00012   0.00147   1.89545
   A11        1.91978  -0.00004   0.00024  -0.00024   0.00006   1.91984
   A12        1.85747   0.00002   0.00002   0.00009   0.00008   1.85756
   A13        2.29822  -0.00001   0.00013  -0.00023  -0.00013   2.29809
   A14        2.15222  -0.00002  -0.00057   0.00041  -0.00018   2.15204
   A15        1.83094   0.00003   0.00027  -0.00015   0.00015   1.83109
   A16        1.91417   0.00002  -0.00029   0.00018  -0.00014   1.91403
   A17        2.23480  -0.00004   0.00024  -0.00024   0.00001   2.23481
   A18        2.13419   0.00002   0.00004   0.00008   0.00014   2.13432
   A19        1.91287  -0.00001  -0.00023   0.00018  -0.00008   1.91280
   A20        2.18315   0.00002  -0.00002  -0.00002  -0.00002   2.18313
   A21        2.18713  -0.00001   0.00025  -0.00017   0.00009   2.18722
   A22        1.90921  -0.00004  -0.00016  -0.00025  -0.00043   1.90879
   A23        2.17609   0.00009  -0.00042   0.00029  -0.00012   2.17597
   A24        2.19789  -0.00005   0.00058  -0.00005   0.00055   2.19843
   A25        1.85757   0.00000   0.00042   0.00003   0.00049   1.85806
   A26        2.21505   0.00018  -0.00032  -0.00021  -0.00057   2.21448
   A27        2.20777  -0.00018   0.00019   0.00043   0.00058   2.20836
   A28        1.93883  -0.00002   0.00012  -0.00015  -0.00003   1.93880
   A29        1.91649   0.00003   0.00000   0.00017   0.00017   1.91667
   A30        1.95055  -0.00001  -0.00046  -0.00022  -0.00068   1.94986
   A31        1.88621  -0.00001  -0.00004  -0.00006  -0.00010   1.88611
   A32        1.88976   0.00001   0.00004   0.00006   0.00010   1.88986
   A33        1.87986   0.00000   0.00037   0.00021   0.00058   1.88044
   A34        1.96081   0.00018  -0.00080   0.00007  -0.00062   1.96020
   A35        1.90908  -0.00004   0.00017   0.00001   0.00012   1.90920
   A36        1.91548  -0.00006   0.00008  -0.00009  -0.00001   1.91547
   A37        1.89736  -0.00006   0.00137   0.00022   0.00155   1.89891
   A38        1.92024  -0.00004  -0.00064  -0.00008  -0.00075   1.91949
   A39        1.85789   0.00002  -0.00013  -0.00014  -0.00026   1.85764
   A40        2.29573  -0.00010   0.00059  -0.00019   0.00029   2.29602
   A41        2.15382   0.00014  -0.00080   0.00035  -0.00029   2.15353
   A42        1.83065  -0.00004   0.00009  -0.00007  -0.00002   1.83064
   A43        1.91504   0.00008  -0.00038  -0.00002  -0.00033   1.91471
   A44        2.23557  -0.00002   0.00110   0.00017   0.00123   2.23680
   A45        2.13236  -0.00006  -0.00067  -0.00018  -0.00089   2.13147
   A46        1.91323   0.00004   0.00009   0.00019   0.00029   1.91352
   A47        2.18333  -0.00005  -0.00010  -0.00025  -0.00035   2.18298
   A48        2.18662   0.00001   0.00000   0.00006   0.00006   2.18668
   A49        1.90867   0.00000  -0.00074  -0.00023  -0.00101   1.90766
   A50        2.17468   0.00007  -0.00025   0.00027   0.00004   2.17472
   A51        2.19983  -0.00007   0.00099  -0.00003   0.00097   2.20079
   A52        1.85717  -0.00008   0.00095   0.00013   0.00107   1.85823
   A53        2.19691  -0.00007   0.00048  -0.00024  -0.00005   2.19686
   A54        2.22699   0.00015  -0.00124   0.00030  -0.00067   2.22633
   A55        1.94565   0.00002  -0.00015   0.00000  -0.00016   1.94549
   A56        1.94725   0.00003  -0.00028   0.00016  -0.00012   1.94712
   A57        1.91656  -0.00003  -0.00026  -0.00012  -0.00038   1.91618
   A58        1.89872  -0.00004   0.00046  -0.00019   0.00027   1.89899
   A59        1.87824   0.00000   0.00040   0.00011   0.00051   1.87875
   A60        1.87477   0.00001  -0.00014   0.00004  -0.00010   1.87467
   A61        1.97257   0.00012  -0.00028   0.00057   0.00031   1.97288
   A62        1.90877  -0.00003  -0.00056  -0.00002  -0.00062   1.90815
   A63        1.91045   0.00000   0.00023  -0.00002   0.00023   1.91068
   A64        1.90640  -0.00005   0.00003  -0.00022  -0.00020   1.90621
   A65        1.90670  -0.00007   0.00076  -0.00031   0.00045   1.90715
   A66        1.85526   0.00002  -0.00017  -0.00003  -0.00020   1.85506
   A67        2.29919   0.00021  -0.00161   0.00041  -0.00117   2.29802
   A68        2.15250  -0.00025   0.00174  -0.00058   0.00112   2.15361
   A69        1.83150   0.00004  -0.00012   0.00017   0.00005   1.83155
   A70        1.91287  -0.00010   0.00019  -0.00032  -0.00015   1.91272
   A71        2.23886   0.00007  -0.00086   0.00003  -0.00084   2.23802
   A72        2.13145   0.00003   0.00067   0.00029   0.00095   2.13240
   A73        1.91283   0.00000   0.00012   0.00000   0.00012   1.91295
   A74        2.18506   0.00005  -0.00015   0.00030   0.00014   2.18520
   A75        2.18524  -0.00005   0.00003  -0.00028  -0.00025   2.18499
   A76        1.91056   0.00001  -0.00029  -0.00008  -0.00036   1.91020
   A77        2.17545  -0.00008   0.00037  -0.00021   0.00016   2.17561
   A78        2.19712   0.00006  -0.00007   0.00030   0.00022   2.19734
   A79        1.85702   0.00004   0.00011   0.00024   0.00034   1.85736
   A80        2.17313  -0.00030  -0.00151  -0.00155  -0.00298   2.17016
   A81        2.25302   0.00026   0.00141   0.00131   0.00264   2.25567
   A82        1.94044  -0.00006  -0.00015  -0.00074  -0.00090   1.93954
   A83        2.18417   0.00016  -0.00756  -0.00143  -0.00899   2.17517
   A84        2.15350  -0.00009   0.00722   0.00168   0.00889   2.16239
   A85        1.90339  -0.00006   0.00483   0.00093   0.00580   1.90919
   A86        1.84476   0.00019  -0.00498  -0.00113  -0.00596   1.83880
   A87        1.86509  -0.00028  -0.02746  -0.01592  -0.04280   1.82229
   A88        1.81098  -0.00028   0.00684  -0.00053   0.00584   1.81682
   A89        1.78647   0.00046   0.00663   0.00627   0.01206   1.79853
   A90        2.23603  -0.00005   0.01680   0.01074   0.02658   2.26261
    D1        3.12729   0.00001  -0.00029   0.00013  -0.00016   3.12713
    D2        1.01956  -0.00001  -0.00098  -0.00009  -0.00105   1.01851
    D3       -1.01181  -0.00002  -0.00116  -0.00008  -0.00125  -1.01306
    D4        1.04170   0.00001  -0.00032   0.00016  -0.00017   1.04153
    D5       -1.06603  -0.00001  -0.00101  -0.00007  -0.00106  -1.06710
    D6       -3.09740  -0.00002  -0.00119  -0.00006  -0.00127  -3.09867
    D7       -1.07256   0.00002  -0.00024   0.00041   0.00017  -1.07239
    D8        3.10290   0.00001  -0.00093   0.00018  -0.00072   3.10217
    D9        1.07153   0.00000  -0.00111   0.00020  -0.00093   1.07060
   D10       -1.72505  -0.00004   0.01788   0.00696   0.02489  -1.70016
   D11        1.34154   0.00000   0.01417   0.00757   0.02174   1.36329
   D12        0.39158  -0.00002   0.01800   0.00705   0.02506   0.41664
   D13       -2.82502   0.00003   0.01429   0.00767   0.02192  -2.80310
   D14        2.41709  -0.00003   0.01888   0.00710   0.02603   2.44312
   D15       -0.79951   0.00001   0.01517   0.00771   0.02289  -0.77662
   D16        3.07406  -0.00005  -0.00303   0.00051  -0.00264   3.07142
   D17       -0.07526   0.00009  -0.00500   0.00312  -0.00189  -0.07716
   D18       -0.00269  -0.00009   0.00020  -0.00004   0.00009  -0.00260
   D19        3.13117   0.00005  -0.00177   0.00257   0.00083   3.13201
   D20       -3.08392   0.00001   0.00339  -0.00114   0.00234  -3.08158
   D21        0.06554  -0.00001   0.00406  -0.00052   0.00358   0.06912
   D22       -0.00028   0.00004   0.00053  -0.00067  -0.00009  -0.00037
   D23       -3.13400   0.00002   0.00120  -0.00005   0.00114  -3.13286
   D24        0.00468   0.00010  -0.00085   0.00073  -0.00005   0.00463
   D25       -3.06040   0.00007  -0.00476  -0.00271  -0.00732  -3.06772
   D26       -3.12971  -0.00003   0.00099  -0.00170  -0.00075  -3.13046
   D27        0.08840  -0.00006  -0.00293  -0.00514  -0.00802   0.08038
   D28        0.00326   0.00002  -0.00109   0.00116   0.00006   0.00333
   D29       -3.13858  -0.00002  -0.00011   0.00004  -0.00013  -3.13870
   D30        3.13696   0.00004  -0.00176   0.00054  -0.00118   3.13579
   D31       -0.00487   0.00000  -0.00079  -0.00058  -0.00137  -0.00624
   D32       -0.00479  -0.00008   0.00118  -0.00114  -0.00001  -0.00480
   D33        3.06070  -0.00002   0.00503   0.00224   0.00717   3.06787
   D34        3.13705  -0.00003   0.00018   0.00000   0.00018   3.13723
   D35       -0.08064   0.00002   0.00404   0.00338   0.00736  -0.07328
   D36        0.96683   0.00019   0.00810   0.00655   0.01451   0.98134
   D37        2.90429  -0.00006   0.01565   0.00582   0.02083   2.92512
   D38       -0.95224  -0.00018   0.01141   0.00653   0.01849  -0.93375
   D39       -2.08343   0.00014   0.00343   0.00248   0.00584  -2.07759
   D40       -0.14598  -0.00011   0.01099   0.00174   0.01217  -0.13381
   D41        2.28068  -0.00024   0.00674   0.00246   0.00982   2.29050
   D42       -1.04835   0.00000  -0.00142  -0.00065  -0.00206  -1.05040
   D43        1.06030   0.00002  -0.00010  -0.00032  -0.00041   1.05988
   D44        3.09254  -0.00002  -0.00012  -0.00053  -0.00066   3.09188
   D45       -3.13383   0.00001  -0.00145  -0.00059  -0.00202  -3.13585
   D46       -1.02518   0.00002  -0.00012  -0.00026  -0.00038  -1.02556
   D47        1.00706  -0.00002  -0.00014  -0.00047  -0.00062   1.00644
   D48        1.06436   0.00000  -0.00161  -0.00083  -0.00242   1.06194
   D49       -3.11018   0.00001  -0.00028  -0.00050  -0.00078  -3.11096
   D50       -1.07794  -0.00003  -0.00030  -0.00071  -0.00102  -1.07896
   D51        1.60444   0.00002  -0.02408  -0.01019  -0.03432   1.57012
   D52       -1.44119  -0.00004  -0.02217  -0.01171  -0.03395  -1.47514
   D53       -0.51093  -0.00001  -0.02472  -0.01040  -0.03514  -0.54607
   D54        2.72662  -0.00007  -0.02281  -0.01192  -0.03477   2.69185
   D55       -2.53913   0.00003  -0.02499  -0.01032  -0.03530  -2.57444
   D56        0.69842  -0.00003  -0.02308  -0.01184  -0.03494   0.66349
   D57       -3.05251  -0.00013   0.00127  -0.00128  -0.00007  -3.05258
   D58        0.06661  -0.00010   0.00340  -0.00290   0.00048   0.06709
   D59        0.00622  -0.00007  -0.00043   0.00005  -0.00040   0.00582
   D60        3.12533  -0.00004   0.00170  -0.00157   0.00015   3.12549
   D61        3.06335   0.00008  -0.00112   0.00116   0.00007   3.06342
   D62       -0.08268   0.00006  -0.00135   0.00159   0.00026  -0.08242
   D63       -0.00396   0.00004   0.00032  -0.00001   0.00034  -0.00362
   D64        3.13320   0.00002   0.00009   0.00043   0.00053   3.13372
   D65       -0.00627   0.00008   0.00038  -0.00007   0.00032  -0.00595
   D66        3.06959   0.00015   0.00315   0.00285   0.00604   3.07563
   D67       -3.12696   0.00005  -0.00163   0.00142  -0.00023  -3.12719
   D68       -0.05110   0.00012   0.00113   0.00434   0.00549  -0.04561
   D69        0.00015   0.00001  -0.00009  -0.00004  -0.00015   0.00000
   D70       -3.13884  -0.00004   0.00199  -0.00016   0.00182  -3.13702
   D71       -3.13700   0.00003   0.00014  -0.00048  -0.00034  -3.13733
   D72        0.00720  -0.00002   0.00222  -0.00060   0.00163   0.00883
   D73        0.00367  -0.00006  -0.00017   0.00006  -0.00010   0.00357
   D74       -3.07070  -0.00011  -0.00310  -0.00289  -0.00598  -3.07668
   D75       -3.14057   0.00000  -0.00229   0.00019  -0.00211   3.14051
   D76        0.06825  -0.00006  -0.00522  -0.00277  -0.00799   0.06026
   D77       -0.75891  -0.00001   0.01593   0.00445   0.02028  -0.73864
   D78       -2.71874  -0.00007   0.01643   0.00561   0.02187  -2.69687
   D79        1.21233  -0.00012  -0.01000  -0.01018  -0.02008   1.19226
   D80        2.30307   0.00006   0.01939   0.00797   0.02727   2.33034
   D81        0.34324  -0.00001   0.01989   0.00913   0.02887   0.37210
   D82       -2.00887  -0.00006  -0.00654  -0.00665  -0.01308  -2.02196
   D83       -1.05762   0.00000   0.00109   0.00014   0.00122  -1.05640
   D84        3.09779   0.00000   0.00164   0.00005   0.00170   3.09950
   D85        1.07175   0.00000   0.00204   0.00012   0.00216   1.07392
   D86        1.06908  -0.00001   0.00137   0.00001   0.00137   1.07045
   D87       -1.05870  -0.00001   0.00193  -0.00007   0.00186  -1.05684
   D88       -3.08474  -0.00001   0.00232  -0.00001   0.00232  -3.08242
   D89       -3.13752   0.00001   0.00086   0.00008   0.00093  -3.13660
   D90        1.01789   0.00001   0.00141   0.00000   0.00141   1.01930
   D91       -1.00816   0.00000   0.00180   0.00006   0.00188  -1.00628
   D92       -0.10444   0.00008  -0.01421   0.00101  -0.01316  -0.11760
   D93        3.03664   0.00008  -0.01093   0.00099  -0.00988   3.02676
   D94        2.02467   0.00009  -0.01510   0.00121  -0.01389   2.01078
   D95       -1.11744   0.00009  -0.01182   0.00119  -0.01060  -1.12804
   D96       -2.23591   0.00005  -0.01486   0.00087  -0.01399  -2.24990
   D97        0.90517   0.00005  -0.01158   0.00085  -0.01070   0.89447
   D98       -3.14107   0.00006   0.00241   0.00034   0.00281  -3.13826
   D99        0.00584  -0.00001   0.00700   0.00051   0.00751   0.01335
   D100       0.00097   0.00006  -0.00044   0.00036  -0.00003   0.00094
   D101      -3.13531  -0.00001   0.00415   0.00053   0.00467  -3.13064
   D102       3.14142  -0.00004  -0.00208  -0.00031  -0.00246   3.13896
   D103      -0.01115   0.00002  -0.00220   0.00124  -0.00099  -0.01214
   D104      -0.00057  -0.00004   0.00045  -0.00032   0.00008  -0.00049
   D105       3.13005   0.00002   0.00033   0.00122   0.00155   3.13160
   D106      -0.00103  -0.00006   0.00027  -0.00027  -0.00003  -0.00106
   D107      -3.13765  -0.00010  -0.00175  -0.00108  -0.00290  -3.14055
   D108       3.13564   0.00001  -0.00398  -0.00043  -0.00440   3.13124
   D109      -0.00099  -0.00003  -0.00600  -0.00125  -0.00727  -0.00825
   D110      -0.00006   0.00001  -0.00030   0.00017  -0.00011  -0.00017
   D111       3.13175   0.00006   0.00007   0.00145   0.00156   3.13330
   D112      -3.13067  -0.00005  -0.00018  -0.00138  -0.00158  -3.13225
   D113       0.00114   0.00000   0.00018  -0.00010   0.00008   0.00122
   D114       0.00065   0.00003   0.00002   0.00006   0.00009   0.00074
   D115       3.13697   0.00007   0.00214   0.00092   0.00312   3.14009
   D116      -3.13101  -0.00002  -0.00036  -0.00124  -0.00160  -3.13261
   D117       0.00531   0.00002   0.00177  -0.00038   0.00143   0.00674
   D118      -1.12850   0.00003   0.00337   0.00498   0.00833  -1.12016
   D119       0.87354  -0.00007   0.00967   0.00535   0.01485   0.88839
   D120       2.93609   0.00028   0.03674   0.02140   0.05861   2.99470
   D121       2.01924  -0.00002   0.00089   0.00398   0.00479   2.02403
   D122      -2.26192  -0.00012   0.00719   0.00435   0.01131  -2.25061
   D123      -0.19936   0.00023   0.03426   0.02040   0.05507  -0.14429
   D124      -0.72999   0.00005   0.02177   0.01728   0.03914  -0.69085
   D125      -2.72945   0.00001   0.02382   0.01957   0.04384  -2.68561
   D126       1.48070  -0.00002  -0.00294   0.00664   0.00318   1.48388
   D127       2.52938   0.00004   0.02719   0.02297   0.05026   2.57963
   D128       0.52992   0.00001   0.02925   0.02526   0.05495   0.58487
   D129      -1.54312  -0.00003   0.00249   0.01233   0.01430  -1.52883
         Item               Value     Threshold  Converged?
 Maximum Force            0.000456     0.000450     NO 
 RMS     Force            0.000091     0.000300     YES
 Maximum Displacement     0.202200     0.001800     NO 
 RMS     Displacement     0.038940     0.001200     NO 
 Predicted change in Energy=-2.735338D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384213   -2.648133    3.075850
      2          6           0       -3.273312   -3.163193    1.613439
      3          6           0       -2.034895   -2.667679    0.921155
      4          6           0       -1.825705   -1.607270    0.058467
      5          7           0       -0.760827   -3.216395    1.134671
      6          6           0        0.167546   -2.508612    0.425362
      7          7           0       -0.448914   -1.507058   -0.247261
      8          6           0       -2.046015    4.208496    2.700645
      9          6           0       -2.085032    4.435849    1.163783
     10          6           0       -1.095607    3.571194    0.433694
     11          6           0       -1.207463    2.301253   -0.102880
     12          7           0        0.252328    3.918790    0.259180
     13          6           0        0.915502    2.892949   -0.352866
     14          7           0        0.049365    1.877178   -0.589114
     15          6           0        5.226604    0.279539    2.435484
     16          6           0        5.668329   -0.264050    1.059750
     17          6           0        4.545987   -0.312889    0.057583
     18          6           0        3.187773   -0.076650    0.184573
     19          7           0        4.731062   -0.642527   -1.293801
     20          6           0        3.528672   -0.604143   -1.944310
     21          7           0        2.554004   -0.260639   -1.069966
     22          1           0       -4.306981   -3.022890    3.531387
     23          1           0       -3.409344   -1.552814    3.108142
     24          1           0       -2.545000   -2.991474    3.693662
     25          1           0       -4.148308   -2.832406    1.043452
     26          1           0       -3.294274   -4.261285    1.605377
     27          1           0       -2.558189   -0.932508   -0.355064
     28          1           0       -0.563134   -4.021006    1.719929
     29          1           0        1.223506   -2.723792    0.411950
     30          1           0       -2.282836    3.168032    2.951507
     31          1           0       -2.784469    4.852412    3.190105
     32          1           0       -1.061792    4.448552    3.121702
     33          1           0       -3.090566    4.215480    0.788949
     34          1           0       -1.895153    5.494124    0.940303
     35          1           0       -2.082576    1.674022   -0.152576
     36          1           0        0.668458    4.799900    0.541555
     37          1           0        1.964941    2.902848   -0.598818
     38          1           0        4.842217    1.303858    2.357784
     39          1           0        4.455197   -0.354098    2.890626
     40          1           0        6.081302    0.296895    3.118852
     41          1           0        6.086522   -1.273599    1.184423
     42          1           0        6.482021    0.359945    0.663165
     43          1           0        2.640684    0.213501    1.067187
     44          1           0        5.622109   -0.866397   -1.724574
     45          1           0        3.392654   -0.809841   -2.993796
     46          8           0       -0.627371   -0.011506   -3.273193
     47          1           0       -0.954886   -0.813773   -3.727769
     48          1           0       -0.773144    0.787134   -3.818740
     49         42           0        0.482566   -0.017048   -1.405801
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554423   0.000000
     3  C    2.542391   1.502820   0.000000
     4  C    3.552034   2.633326   1.382917   0.000000
     5  N    3.312589   2.558248   1.403541   2.209403   0.000000
     6  C    4.433909   3.698583   2.263153   2.218125   1.365999
     7  N    4.578330   3.765929   2.286389   1.413883   2.220104
     8  C    6.996065   7.551826   7.102710   6.391617   7.696297
     9  C    7.451623   7.704521   7.107847   6.148842   7.766029
    10  C    7.134336   7.175387   6.327987   5.243122   6.831896
    11  C    6.272080   6.088814   5.140387   3.960405   5.672341
    12  N    8.017639   8.026123   7.003655   5.907271   7.259740
    13  C    7.806871   7.621639   6.422504   5.285393   6.507452
    14  N    6.760167   6.426256   5.223101   4.009567   5.438045
    15  C    9.117429   9.207429   7.981771   7.677586   7.054290
    16  C    9.575857   9.416186   8.070707   7.679021   7.075027
    17  C    8.800646   8.466780   7.042642   6.501837   6.144326
    18  C    7.626467   7.301646   5.876415   5.243440   5.133432
    19  N    9.432603   8.881206   7.401719   6.763915   6.533232
    20  C    8.784526   8.091559   6.589565   5.804028   5.890993
    21  N    7.625637   7.041527   5.551252   4.718965   4.958329
    22  H    1.095198   2.183272   3.478772   4.496875   4.284495
    23  H    1.096083   2.201354   2.813351   3.436771   3.698206
    24  H    1.097202   2.210713   2.837577   3.955762   3.127666
    25  H    2.179092   1.095410   2.123348   2.804575   3.410395
    26  H    2.184637   1.098321   2.143309   3.404912   2.780596
    27  H    3.923883   3.059798   2.216617   1.078353   3.265878
    28  H    3.417863   2.844688   2.153048   3.190716   1.014401
    29  H    5.322890   4.675257   3.298426   3.266383   2.168539
    30  H    5.920833   6.546440   6.183795   5.601978   6.810162
    31  H    7.525352   8.183811   7.890612   7.242504   8.568872
    32  H    7.467173   8.068726   7.511995   6.829344   7.924031
    33  H    7.240534   7.426843   6.964898   6.003157   7.796151
    34  H    8.548346   8.792132   8.163022   7.156274   8.786217
    35  H    5.549597   5.285387   4.472756   3.298090   5.226873
    36  H    8.849858   8.949712   7.950909   6.892463   8.164289
    37  H    8.539908   8.314460   7.024228   5.928084   6.919532
    38  H    9.154671   9.293569   8.070421   7.630381   7.302246
    39  H    8.170266   8.321783   7.166084   7.002948   6.203469
    40  H    9.913174  10.086986   8.915785   8.689796   7.943230
    41  H    9.755084   9.558301   8.244404   7.998903   7.117803
    42  H   10.593024  10.415472   9.042728   8.558850   8.091439
    43  H    6.965849   6.831969   5.493957   4.927611   4.831047
    44  H   10.360140   9.774770   8.299049   7.694028   7.378323
    45  H    9.281479   8.438009   6.945265   6.097825   6.331442
    46  O    7.406911   6.388530   5.160323   3.883610   5.451458
    47  H    7.453572   6.278804   5.120145   3.965292   5.427115
    48  H    8.133518   7.166903   5.999530   4.676942   6.369041
    49  Mo   6.477637   5.755056   4.333380   3.162436   4.270345
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354827   0.000000
     8  C    7.429422   6.626344   0.000000
     9  C    7.337910   6.323454   1.554077   0.000000
    10  C    6.209643   5.164354   2.539389   1.503204   0.000000
    11  C    5.030357   3.885804   3.492921   2.632691   1.383175
    12  N    6.430109   5.494365   3.365569   2.559084   1.402928
    13  C    5.508352   4.607911   4.452547   3.699185   2.263460
    14  N    4.503142   3.437761   4.544026   3.764983   2.286217
    15  C    6.116244   6.526910   8.270309   8.506008   7.403547
    16  C    5.974874   6.377618   9.066825   9.067221   7.800761
    17  C    4.911945   5.144707   8.419215   8.230711   6.859675
    18  C    3.885124   3.931671   7.217038   7.008850   5.631711
    19  N    5.221443   5.354886   9.242121   8.848094   7.395252
    20  C    4.532055   4.417740   8.707137   8.159378   6.668755
    21  N    3.603411   3.353792   7.439815   6.969024   5.501236
    22  H    5.471130   5.608976   7.622011   8.134826   7.961820
    23  H    4.572199   4.474927   5.934427   6.434161   6.225875
    24  H    4.274675   4.704035   7.285234   7.859834   7.469722
    25  H    4.371896   4.136183   7.532611   7.556396   7.120175
    26  H    4.055675   4.371969   8.631046   8.791895   8.219167
    27  H    3.243887   2.188783   6.002466   5.599109   4.800481
    28  H    2.120645   3.194186   8.419350   8.610684   7.718772
    29  H    1.077745   2.170712   7.999032   7.922887   6.708622
    30  H    6.679077   5.954146   1.096167   2.200555   2.812728
    31  H    8.398980   7.596917   1.095222   2.183739   3.477294
    32  H    7.561987   6.869848   1.097092   2.209215   2.827771
    33  H    7.480703   6.387449   2.178467   1.095519   2.126306
    34  H    8.280319   7.246963   2.185040   1.098155   2.143266
    35  H    4.784505   3.577302   3.816512   3.059493   2.217450
    36  H    7.326579   6.453562   3.518493   2.846298   2.152504
    37  H    5.793399   5.039599   5.355272   4.675376   3.298442
    38  H    6.334172   6.533267   7.483463   7.695570   6.640835
    39  H    5.394757   5.935145   7.944754   8.288557   7.228821
    40  H    7.078013   7.564964   9.029330   9.361744   8.333014
    41  H    6.093907   6.694486   9.924235   9.968577   8.695895
    42  H    6.939580   7.235499   9.575493   9.500422   8.233178
    43  H    3.733396   3.772759   6.371288   6.337977   5.063130
    44  H    6.088625   6.280941  10.204765   9.790631   8.335349
    45  H    4.997778   4.773595   9.337531   8.649149   7.147422
    46  O    4.532851   3.380057   7.450350   6.449070   5.176485
    47  H    4.623941   3.584771   8.230325   7.263818   6.046943
    48  H    5.455203   4.257218   7.471834   6.313455   5.092953
    49  Mo   3.108100   2.104756   6.411852   5.746618   4.330110
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208734   0.000000
    13  C    2.218012   1.366291   0.000000
    14  N    1.412756   2.220130   1.355654   0.000000
    15  C    7.206097   6.536350   5.761111   6.205196   0.000000
    16  C    7.430277   6.889858   5.878052   6.235092   1.543779
    17  C    6.321524   6.031853   4.860687   5.043235   2.543348
    18  C    5.005512   4.958422   3.777641   3.776989   3.057826
    19  N    6.734257   6.578482   5.286156   5.363188   3.873414
    20  C    5.853475   6.003893   4.646612   4.483201   4.779797
    21  N    4.652653   4.952976   3.625471   3.327867   4.441031
    22  H    7.152720   8.926453   8.795391   7.743833  10.148709
    23  H    5.478392   7.173763   7.102653   6.115327   8.853790
    24  H    6.649488   8.208072   7.935735   6.984030   8.525278
    25  H    6.026368   8.096872   7.769915   6.516588   9.975517
    26  H    7.095057   9.016888   8.528774   7.326421   9.690900
    27  H    3.513583   5.640159   5.167268   3.840371   8.358183
    28  H    6.611260   8.114132   7.367878   6.363601   7.247605
    29  H    5.605867   6.714941   5.676935   4.852800   5.398100
    30  H    3.352165   3.773502   4.606942   4.431869   8.062343
    31  H    4.454111   4.322511   5.484699   5.582573   9.255156
    32  H    3.876860   3.193993   4.289780   4.649386   7.575981
    33  H    2.829435   3.397591   4.370517   4.150408   9.347622
    34  H    3.428641   2.749051   4.042052   4.382074   8.952480
    35  H    1.077827   3.265012   3.242587   2.185637   7.878246
    36  H    3.190237   1.014521   2.120727   3.194369   6.693080
    37  H    3.266806   2.168258   1.077920   2.172907   5.169834
    38  H    6.606686   5.684109   5.029108   5.655470   1.096823
    39  H    6.933807   6.545700   5.795946   6.041402   1.097142
    40  H    8.217244   7.434567   6.743723   7.254693   1.094441
    41  H    8.224289   7.864782   6.816364   7.037052   2.171830
    42  H    7.967664   7.185935   6.199561   6.726758   2.173396
    43  H    4.531666   4.481773   3.488874   3.496583   2.926360
    44  H    7.701101   7.461089   6.177897   6.314424   4.333091
    45  H    6.260781   6.542436   5.178943   4.917332   5.833284
    46  O    3.966894   5.357123   4.398253   3.351027   8.181853
    47  H    4.786126   6.304783   5.350525   4.254515   8.797263
    48  H    4.035939   5.242929   4.392979   3.506451   8.681587
    49  Mo   3.150924   4.279719   3.124770   2.107779   6.111410
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505449   0.000000
    18  C    2.637084   1.384442   0.000000
    19  N    2.561429   1.403266   2.210780   0.000000
    20  C    3.703805   2.264362   2.219596   1.367617   0.000000
    21  N    3.772893   2.289562   1.417527   2.221603   1.353681
    22  H   10.640818   9.888704   8.720828  10.518307   9.860581
    23  H    9.394731   8.609914   7.365343   9.299029   8.635006
    24  H    9.046276   8.407020   7.326294   9.128714   8.624128
    25  H   10.147073   9.105530   7.883524   9.439361   8.533927
    26  H    9.828726   8.913764   7.845176   9.268585   8.516312
    27  H    8.374016   7.143075   5.834362   7.355168   6.299477
    28  H    7.306277   6.528143   5.655490   6.966003   6.468731
    29  H    5.121175   4.120305   3.304150   4.420882   3.919014
    30  H    8.864478   8.192950   6.936242   9.040894   8.483629
    31  H   10.107739   9.498874   8.306416  10.333584   9.797549
    32  H    8.470820   7.969148   6.867531   8.886670   8.500974
    33  H    9.841635   8.908309   7.629233   9.440125   8.632137
    34  H    9.506688   8.717160   7.578971   9.303571   8.656081
    35  H    8.080990   6.923137   5.563731   7.286594   6.315573
    36  H    7.135183   6.435065   5.500466   7.035147   6.600305
    37  H    5.147347   4.175359   3.314578   4.550177   4.068733
    38  H    2.196746   2.827109   3.060365   4.139426   4.886091
    39  H    2.198160   2.834796   3.001010   4.203418   4.929257
    40  H    2.173731   3.478562   4.137878   4.709264   5.741376
    41  H    1.099825   2.136815   3.291676   2.894326   4.096308
    42  H    1.099429   2.137209   3.357341   2.810788   4.055942
    43  H    3.065085   2.219587   1.078194   3.267527   3.244408
    44  H    2.849108   2.154181   3.192888   1.014716   2.121212
    45  H    4.680579   3.299705   3.268268   2.170095   1.078069
    46  O    7.646831   6.160238   5.149341   5.747084   4.403390
    47  H    8.190820   6.696222   5.745555   6.187369   4.829800
    48  H    8.148450   6.673012   5.697500   6.222181   4.894361
    49  Mo   5.747355   4.329019   3.138628   4.295752   3.148561
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.710660   0.000000
    23  H    7.395122   1.773700   0.000000
    24  H    7.493294   1.769717   1.777545   0.000000
    25  H    7.483416   2.500256   2.538970   3.101535   0.000000
    26  H    7.573968   2.503739   3.099574   2.556320   1.756937
    27  H    5.205479   4.746838   3.619812   4.542213   2.844985
    28  H    5.624982   4.277149   4.014974   2.980495   3.837169
    29  H    3.167558   6.356621   5.486706   5.004290   5.409896
    30  H    7.164011   6.539185   4.855918   6.209592   6.567033
    31  H    8.531752   8.028381   6.436156   7.863679   8.094727
    32  H    7.267774   8.156074   6.444189   7.607958   8.176678
    33  H    7.439918   7.835473   6.225231   7.789428   7.131360
    34  H    7.546753   9.223349   7.526728   8.944756   8.626614
    35  H    5.107093   6.370286   4.775465   6.064177   5.099572
    36  H    5.635720   9.741157   7.973256   8.998199   9.039095
    37  H    3.252172   9.566084   7.904266   8.573679   8.541780
    38  H    4.408292  10.188519   8.764239   8.649013   9.983271
    39  H    4.394264   9.181981   7.958344   7.523521   9.141901
    40  H    5.504441  10.913642   9.669225   9.249695  10.897006
    41  H    4.311269  10.797832   9.692788   9.151532  10.353816
    42  H    4.337993  11.665027  10.367048  10.094703  11.105838
    43  H    2.190832   8.050873   6.624817   6.637887   7.441003
    44  H    3.195109  11.439511  10.266132  10.028704  10.343511
    45  H    2.169350  10.332472   9.168034   9.205289   8.789554
    46  O    3.877812   8.301221   7.129968   7.816302   6.244029
    47  H    4.436461   8.295305   7.300700   7.896105   6.085833
    48  H    4.441116   9.001592   7.772169   8.593808   6.937847
    49  Mo   2.112576   7.506708   6.154772   6.634598   5.947275
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.932672   0.000000
    28  H    2.744082   4.221927   0.000000
    29  H    4.919196   4.254201   2.566253   0.000000
    30  H    7.617731   5.274813   7.493759   7.311455   0.000000
    31  H    9.264488   6.788572   9.264626   9.010043   1.773612
    32  H    9.118359   6.578974   8.599246   8.000491   1.777540
    33  H    8.518427   5.300374   8.665700   8.179661   2.535001
    34  H    9.877645   6.589324   9.639492   8.805643   3.099346
    35  H    6.307653   2.657293   6.184524   5.530790   3.450724
    36  H    9.946860   6.638951   8.984084   7.545251   4.144997
    37  H    9.156561   5.935324   7.727063   5.764587   5.542449
    38  H    9.886326   8.193100   7.614385   5.753548   7.388778
    39  H    8.773384   7.749622   6.324586   4.712017   7.603302
    40  H   10.534184   9.392568   8.046725   6.328511   8.844786
    41  H    9.854076   8.787343   7.214772   5.133099   9.638300
    42  H   10.854469   9.188723   8.363235   6.101191   9.483912
    43  H    7.452321   5.510391   5.349913   3.326473   6.043258
    44  H   10.105233   8.294408   7.750703   5.230905  10.031476
    45  H    8.819290   6.510798   6.941113   4.468503   9.131336
    46  O    6.998102   3.618257   6.404021   4.935841   7.183099
    47  H    6.767608   3.736284   6.333816   5.052805   7.888659
    48  H    7.827112   4.259179   7.337519   5.849099   7.333763
    49  Mo   6.430028   3.344893   5.186073   3.343602   6.064513
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770705   0.000000
    33  H    2.502984   3.100320   0.000000
    34  H    2.502855   2.558557   1.756944   0.000000
    35  H    4.665654   4.411452   2.891630   3.977775   0.000000
    36  H    4.352043   3.126399   3.812219   2.685712   4.221507
    37  H    6.380723   5.039106   5.404356   4.897340   4.253415
    38  H    8.452889   6.732755   8.594640   8.059761   7.375073
    39  H    8.922454   7.318197   9.068442   8.850560   7.491116
    40  H    9.967934   8.261964  10.242408   9.766325   8.902114
    41  H   10.965639   9.359190  10.700717  10.467512   8.786933
    42  H   10.603562   8.925818  10.320630   9.829225   8.703135
    43  H    7.447050   5.988740   6.995748   6.962392   5.092163
    44  H   11.292892   9.818840  10.394902  10.201326   8.263600
    45  H   10.414345   9.213691   9.033005   9.120199   6.649831
    46  O    8.371678   7.808683   6.358911   7.047893   3.833651
    47  H    9.127431   8.638214   7.089095   7.903453   4.499202
    48  H    8.348402   7.852327   6.193125   6.786984   3.992736
    49  Mo   7.450336   6.544074   5.958062   6.444438   3.318169
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565176   0.000000
    38  H    5.739448   4.424588   0.000000
    39  H    6.813312   5.383799   1.783963   0.000000
    40  H    7.497892   6.128335   1.768765   1.766380   0.000000
    41  H    8.164317   6.132706   3.093276   2.533344   2.491684
    42  H    7.316112   5.335070   2.540012   3.095070   2.488965
    43  H    5.020061   3.234932   2.775116   2.634303   4.006761
    44  H    7.860084   5.371165   4.688698   4.787923   5.002287
    45  H    7.168622   4.643096   5.933664   5.996926   6.768911
    46  O    6.275437   4.729252   7.959553   7.996407   9.271442
    47  H    7.237106   5.668245   8.667453   8.560575   9.880169
    48  H    6.098580   4.726654   8.363537   8.582165   9.764935
    49  Mo   5.199013   3.372603   5.908970   5.861286   7.205337
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759715   0.000000
    43  H    3.754865   3.865301   0.000000
    44  H    2.973845   2.818628   4.224809   0.000000
    45  H    4.992946   4.928078   4.254912   2.566046   0.000000
    46  O    8.157180   8.134885   5.437804   6.495003   4.108041
    47  H    8.597820   8.715820   6.080709   6.875495   4.409064
    48  H    8.736892   8.538583   5.987952   6.929572   4.537041
    49  Mo   6.300198   6.357374   3.290333   5.218996   3.408645
                   46         47         48         49
    46  O    0.000000
    47  H    0.978539   0.000000
    48  H    0.978110   1.613757   0.000000
    49  Mo   2.172359   2.844745   2.836511   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.444283   -2.788961    2.234078
      2          6           0       -4.029489   -3.315439    0.831582
      3          6           0       -2.674837   -2.820862    0.408758
      4          6           0       -2.292296   -1.766698   -0.400476
      5          7           0       -1.472312   -3.362991    0.888297
      6          6           0       -0.417745   -2.657468    0.382254
      7          7           0       -0.882221   -1.663747   -0.412942
      8          6           0       -3.071071    4.069427    2.086677
      9          6           0       -2.788846    4.284159    0.573603
     10          6           0       -1.667063    3.417371    0.073699
     11          6           0       -1.661876    2.142705   -0.463305
     12          7           0       -0.313101    3.768651    0.181372
     13          6           0        0.465302    2.740403   -0.269789
     14          7           0       -0.330381    1.719471   -0.672761
     15          6           0        4.104568    0.166063    3.379721
     16          6           0        4.824859   -0.386986    2.131294
     17          6           0        3.936563   -0.448207    0.917392
     18          6           0        2.581291   -0.216100    0.756006
     19          7           0        4.400345   -0.788090   -0.362664
     20          6           0        3.360177   -0.759543   -1.250138
     21          7           0        2.223762   -0.412659   -0.601536
     22          1           0       -5.441061   -3.163509    2.490213
     23          1           0       -4.477811   -1.693519    2.250857
     24          1           0       -3.751847   -3.124094    3.016428
     25          1           0       -4.766877   -2.992607    0.088641
     26          1           0       -4.046091   -4.413632    0.828900
     27          1           0       -2.923670   -1.098095   -0.963665
     28          1           0       -1.399533   -4.162074    1.508925
     29          1           0        0.618179   -2.868743    0.591436
     30          1           0       -3.352947    3.030140    2.291645
     31          1           0       -3.896733    4.714485    2.405575
     32          1           0       -2.196922    4.316621    2.701795
     33          1           0       -3.693526    4.056945   -0.000932
     34          1           0       -2.558631    5.341300    0.385459
     35          1           0       -2.506066    1.511777   -0.689104
     36          1           0        0.033133    4.653593    0.536692
     37          1           0        1.542941    2.752287   -0.291341
     38          1           0        3.742806    1.188253    3.214565
     39          1           0        3.256419   -0.466784    3.669323
     40          1           0        4.797734    0.192202    4.226266
     41          1           0        5.209845   -1.393896    2.349315
     42          1           0        5.702154    0.236855    1.907867
     43          1           0        1.861415    0.079122    1.502412
     44          1           0        5.362138   -1.012064   -0.595981
     45          1           0        3.446666   -0.974260   -2.303062
     46          8           0       -0.428056   -0.193472   -3.422395
     47          1           0       -0.651838   -1.000636   -3.928306
     48          1           0       -0.458337    0.600160   -3.993298
     49         42           0        0.267589   -0.179659   -1.364476
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1862922      0.1507622      0.1178518
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.7780902236 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12977 LenP2D=   51065.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.000635   -0.002538   -0.002326 Ang=  -0.40 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92554076     A.U. after   19 cycles
            NFock= 19  Conv=0.39D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12977 LenP2D=   51065.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000029362    0.000089829    0.000085136
      3        6          -0.000093855    0.000160315    0.000300252
      4        6          -0.000065985   -0.000369205   -0.000443765
      5        7           0.000188198    0.000008975   -0.000181096
      6        6          -0.000162836   -0.000527885    0.000287154
      7        7          -0.000020963    0.000602562   -0.000251223
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000027492   -0.000054883   -0.000106012
     10        6          -0.000015140    0.000133627    0.000203195
     11        6          -0.000206952    0.000132215   -0.000123623
     12        7           0.000239106   -0.000214863   -0.000309771
     13        6          -0.000134451    0.000582867    0.000490564
     14        7           0.000743364   -0.000565314   -0.000097077
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000031892    0.000002056    0.000085158
     17        6          -0.000410262   -0.000050771    0.000184040
     18        6           0.000205530    0.000307751    0.000331579
     19        7           0.000280597   -0.000100239    0.000082692
     20        6          -0.000328428    0.000281170    0.000355244
     21        7           0.000433223    0.000047619   -0.000853820
     22        1           0.000063992    0.000030101   -0.000035411
     23        1           0.000008202    0.000069410    0.000002171
     24        1           0.000004363    0.000026031    0.000010760
     25        1           0.000017106    0.000056721   -0.000024323
     26        1           0.000027112   -0.000009321   -0.000008259
     27        1           0.000053652    0.000066591    0.000135377
     28        1           0.000017578    0.000003844    0.000021264
     29        1           0.000010468    0.000067393   -0.000049362
     30        1          -0.000020804   -0.000057916    0.000001492
     31        1           0.000017935   -0.000019925    0.000000115
     32        1          -0.000031520   -0.000005060   -0.000005909
     33        1          -0.000007082   -0.000036864   -0.000038618
     34        1          -0.000029557   -0.000001006    0.000031091
     35        1           0.000033926   -0.000050245    0.000217588
     36        1          -0.000013151   -0.000017153    0.000084386
     37        1          -0.000044172   -0.000069653   -0.000060947
     38        1          -0.000032425    0.000025153    0.000037377
     39        1          -0.000068838    0.000023642    0.000031226
     40        1          -0.000022955    0.000020473   -0.000017914
     41        1           0.000043847    0.000007088   -0.000106915
     42        1          -0.000022454    0.000129700   -0.000028082
     43        1          -0.000072448   -0.000106606   -0.000027924
     44        1          -0.000038861   -0.000076173   -0.000024373
     45        1           0.000047669   -0.000056011   -0.000014564
     46        8           0.000370831   -0.000889661    0.000576183
     47        1          -0.000122529    0.000052456   -0.000079117
     48        1           0.000019927    0.000323803   -0.000168213
     49       42          -0.000947502    0.000267229   -0.000364685
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000947502 RMS     0.000228893

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000562241 RMS     0.000123535
 Search for a local minimum.
 Step number  19 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19
 DE= -3.83D-05 DEPred=-2.74D-05 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 1.89D-01 DXNew= 3.0514D+00 5.6639D-01
 Trust test= 1.40D+00 RLast= 1.89D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00036   0.00204   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00396   0.00486   0.00593   0.00688   0.00751
     Eigenvalues ---    0.00766   0.01248   0.01368   0.01392   0.01397
     Eigenvalues ---    0.01474   0.01701   0.01741   0.01848   0.01867
     Eigenvalues ---    0.01878   0.01928   0.02006   0.02080   0.02151
     Eigenvalues ---    0.02201   0.02252   0.02318   0.02419   0.02813
     Eigenvalues ---    0.03095   0.03767   0.04009   0.04062   0.04164
     Eigenvalues ---    0.04443   0.05300   0.05310   0.05336   0.05352
     Eigenvalues ---    0.05362   0.05366   0.05558   0.05562   0.05575
     Eigenvalues ---    0.07227   0.09377   0.09407   0.09472   0.10481
     Eigenvalues ---    0.12736   0.12842   0.12944   0.13258   0.13740
     Eigenvalues ---    0.14439   0.14794   0.15173   0.15869   0.15958
     Eigenvalues ---    0.15991   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16001   0.16004
     Eigenvalues ---    0.16006   0.16009   0.16015   0.16024   0.16073
     Eigenvalues ---    0.16109   0.16299   0.18947   0.20652   0.21738
     Eigenvalues ---    0.22278   0.22764   0.22811   0.23235   0.23438
     Eigenvalues ---    0.23703   0.23913   0.24588   0.24896   0.25155
     Eigenvalues ---    0.27290   0.27417   0.27711   0.29159   0.31847
     Eigenvalues ---    0.32109   0.32328   0.33718   0.33737   0.33764
     Eigenvalues ---    0.33787   0.33842   0.33913   0.34024   0.34038
     Eigenvalues ---    0.34094   0.34109   0.34159   0.34214   0.34245
     Eigenvalues ---    0.34277   0.34446   0.35790   0.36080   0.36199
     Eigenvalues ---    0.36327   0.36365   0.36413   0.39203   0.40181
     Eigenvalues ---    0.41375   0.42821   0.42866   0.43097   0.45270
     Eigenvalues ---    0.45424   0.45432   0.45571   0.45585   0.46143
     Eigenvalues ---    0.49394   0.49769   0.50589   0.53082   0.54336
     Eigenvalues ---    0.54574   0.56069   0.616961000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-9.46113406D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.31533    0.04669    0.00344   -0.10896   -0.25650
 Iteration  1 RMS(Cart)=  0.04881416 RMS(Int)=  0.00086723
 Iteration  2 RMS(Cart)=  0.00141065 RMS(Int)=  0.00028073
 New curvilinear step failed, DQL= 1.48D-05 SP=-2.48D-02.
 ITry= 1 IFail=1 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04698470 RMS(Int)=  0.00080720
 Iteration  2 RMS(Cart)=  0.00130677 RMS(Int)=  0.00027243
 New curvilinear step failed, DQL= 1.39D-05 SP=-2.43D-02.
 ITry= 2 IFail=1 DXMaxC= 2.55D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04516078 RMS(Int)=  0.00074965
 Iteration  2 RMS(Cart)=  0.00120700 RMS(Int)=  0.00026444
 New curvilinear step failed, DQL= 1.31D-05 SP=-2.37D-02.
 ITry= 3 IFail=1 DXMaxC= 2.45D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04334342 RMS(Int)=  0.00069460
 Iteration  2 RMS(Cart)=  0.00111136 RMS(Int)=  0.00025674
 New curvilinear step failed, DQL= 1.23D-05 SP=-2.28D-02.
 ITry= 4 IFail=1 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04153376 RMS(Int)=  0.00064210
 Iteration  2 RMS(Cart)=  0.00101983 RMS(Int)=  0.00024935
 New curvilinear step failed, DQL= 1.17D-05 SP=-2.17D-02.
 ITry= 5 IFail=1 DXMaxC= 2.26D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03973318 RMS(Int)=  0.00059216
 Iteration  2 RMS(Cart)=  0.00093244 RMS(Int)=  0.00024225
 New curvilinear step failed, DQL= 1.11D-05 SP=-2.06D-02.
 ITry= 6 IFail=1 DXMaxC= 2.17D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03794332 RMS(Int)=  0.00054485
 Iteration  2 RMS(Cart)=  0.00084917 RMS(Int)=  0.00023546
 New curvilinear step failed, DQL= 1.06D-05 SP=-1.93D-02.
 ITry= 7 IFail=1 DXMaxC= 2.07D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03616607 RMS(Int)=  0.00050022
 Iteration  2 RMS(Cart)=  0.00077005 RMS(Int)=  0.00022896
 New curvilinear step failed, DQL= 1.01D-05 SP=-1.80D-02.
 ITry= 8 IFail=1 DXMaxC= 1.98D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03440376 RMS(Int)=  0.00045831
 Iteration  2 RMS(Cart)=  0.00069510 RMS(Int)=  0.00022275
 New curvilinear step failed, DQL= 9.57D-06 SP=-1.67D-02.
 ITry= 9 IFail=1 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03265914 RMS(Int)=  0.00041919
 Iteration  2 RMS(Cart)=  0.00062432 RMS(Int)=  0.00021685
 New curvilinear step failed, DQL= 9.10D-06 SP=-1.54D-02.
 ITry=10 IFail=1 DXMaxC= 1.79D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00987706 RMS(Int)=  0.01097774 XScale=  4.99090164
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00987480 RMS(Int)=  0.00822084 XScale=  2.49127252
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00986642 RMS(Int)=  0.00546463 XScale=  1.65881205
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00984742 RMS(Int)=  0.00272789 XScale=  1.24354850
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00980245 RMS(Int)=  0.00041171 XScale=  0.99616371
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00196049 RMS(Int)=  0.00218662 XScale=  1.18482666
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00195764 RMS(Int)=  0.00164922 XScale=  1.13155091
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00195372 RMS(Int)=  0.00111948 XScale=  1.08307023
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00194781 RMS(Int)=  0.00061304 XScale=  1.03890451
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00193690 RMS(Int)=  0.00028465 XScale=  0.99891094
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00038738 RMS(Int)=  0.00051865 XScale=  1.03066533
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00038672 RMS(Int)=  0.00043080 XScale=  1.02260059
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00038585 RMS(Int)=  0.00035441 XScale=  1.01472354
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00038460 RMS(Int)=  0.00029863 XScale=  1.00706627
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00038242 RMS(Int)=  0.00027701 XScale=  0.99973972
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00002227 RMS(Int)=  0.00027662 XScale=  0.99999924
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001500 RMS(Int)=  0.00001738 XScale=  5.06838236
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001500 RMS(Int)=  0.00001325 XScale=  2.53437401
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001500 RMS(Int)=  0.00000923 XScale=  1.68971226
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001501 RMS(Int)=  0.00000556 XScale=  1.26738792
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001501 RMS(Int)=  0.00000359 XScale=  1.01399693
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000359 XScale=  1.01402423
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00007  -0.00005   0.00000   0.00000  -6.39523
    Y1       -5.00425   0.00020  -0.00005   0.00000   0.00000  -5.00425
    Z1        5.81251   0.00002   0.00001   0.00000   0.00000   5.81251
    X8       -3.86641   0.00008   0.00002   0.00000   0.00000  -3.86641
    Y8        7.95291  -0.00021   0.00003   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00004   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00015   0.00003   0.00000   0.00000   9.87685
   Y15        0.52825   0.00025   0.00002   0.00000   0.00000   0.52825
   Z15        4.60240   0.00016   0.00000   0.00000   0.00000   4.60240
    R1        2.93743  -0.00006   0.00031  -0.00004   0.00029   2.93772
    R2        2.06962  -0.00008   0.00016  -0.00014   0.00002   2.06964
    R3        2.07130   0.00007  -0.00013   0.00009  -0.00004   2.07126
    R4        2.07341   0.00000  -0.00009  -0.00006  -0.00015   2.07326
    R5        2.83992  -0.00008   0.00006   0.00009  -0.00002   2.83990
    R6        2.07003   0.00002  -0.00005   0.00002  -0.00003   2.06999
    R7        2.07553   0.00001  -0.00010  -0.00002  -0.00012   2.07541
    R8        2.61333   0.00006   0.00024  -0.00002   0.00015   2.61348
    R9        2.65231   0.00007  -0.00066  -0.00002  -0.00071   2.65160
   R10        2.67185  -0.00001  -0.00017  -0.00021  -0.00048   2.67137
   R11        2.03779  -0.00005   0.00018   0.00006   0.00024   2.03803
   R12        2.58136  -0.00022   0.00098   0.00053   0.00144   2.58280
   R13        1.91694   0.00001  -0.00003   0.00001  -0.00001   1.91693
   R14        2.56025   0.00033  -0.00077   0.00017  -0.00061   2.55964
   R15        2.03664   0.00000  -0.00004   0.00001  -0.00003   2.03661
   R16        3.97741  -0.00015   0.00074  -0.00118  -0.00060   3.97681
   R17        2.93678   0.00002  -0.00005   0.00007   0.00002   2.93680
   R18        2.07146   0.00006  -0.00011   0.00008  -0.00003   2.07142
   R19        2.06967  -0.00002   0.00007  -0.00001   0.00006   2.06973
   R20        2.07320  -0.00003  -0.00004  -0.00011  -0.00014   2.07306
   R21        2.84064   0.00006   0.00032   0.00006   0.00048   2.84113
   R22        2.07023   0.00003  -0.00002   0.00004   0.00003   2.07026
   R23        2.07521  -0.00001  -0.00004  -0.00004  -0.00008   2.07513
   R24        2.61382   0.00007  -0.00006  -0.00023  -0.00041   2.61342
   R25        2.65115   0.00010   0.00002   0.00038   0.00049   2.65164
   R26        2.66972   0.00026  -0.00091  -0.00020  -0.00112   2.66861
   R27        2.03680  -0.00001  -0.00005   0.00000  -0.00006   2.03674
   R28        2.58192  -0.00021   0.00012  -0.00037  -0.00009   2.58182
   R29        1.91717   0.00000   0.00007   0.00004   0.00011   1.91728
   R30        2.56181   0.00030  -0.00018   0.00045   0.00028   2.56210
   R31        2.03697  -0.00003   0.00013   0.00001   0.00014   2.03711
   R32        3.98313   0.00000  -0.00078  -0.00137  -0.00212   3.98101
   R33        2.91732  -0.00017   0.00062  -0.00013   0.00045   2.91777
   R34        2.07269   0.00003  -0.00016  -0.00001  -0.00018   2.07252
   R35        2.07330   0.00005  -0.00008   0.00005  -0.00003   2.07327
   R36        2.06819  -0.00003   0.00005  -0.00005   0.00000   2.06820
   R37        2.84489  -0.00004   0.00007   0.00003   0.00011   2.84499
   R38        2.07837   0.00000   0.00007   0.00004   0.00011   2.07848
   R39        2.07762   0.00007  -0.00020   0.00011  -0.00009   2.07753
   R40        2.61622  -0.00014   0.00022   0.00007   0.00034   2.61655
   R41        2.65179  -0.00001  -0.00025  -0.00034  -0.00062   2.65117
   R42        2.67874   0.00032  -0.00065   0.00046  -0.00016   2.67857
   R43        2.03749  -0.00001   0.00012   0.00005   0.00017   2.03766
   R44        2.58442   0.00007   0.00027   0.00039   0.00062   2.58505
   R45        1.91754  -0.00001  -0.00001  -0.00003  -0.00004   1.91750
   R46        2.55809  -0.00041   0.00024  -0.00063  -0.00039   2.55770
   R47        2.03726   0.00002  -0.00007   0.00001  -0.00006   2.03720
   R48        3.99219   0.00015  -0.00067   0.00134   0.00070   3.99289
   R49        1.84917   0.00003   0.00013   0.00024   0.00036   1.84953
   R50        1.84836   0.00036  -0.00043   0.00014  -0.00029   1.84807
   R51        4.10516  -0.00042   0.00021  -0.00473  -0.00452   4.10064
    A1        1.91564   0.00000   0.00013   0.00004   0.00017   1.91581
    A2        1.93957  -0.00001  -0.00011  -0.00013  -0.00023   1.93934
    A3        1.95141   0.00003  -0.00056  -0.00020  -0.00076   1.95065
    A4        1.88638   0.00000   0.00001   0.00002   0.00002   1.88640
    A5        1.87880   0.00000   0.00032   0.00032   0.00064   1.87944
    A6        1.88983  -0.00002   0.00025  -0.00003   0.00021   1.89005
    A7        1.96376   0.00009  -0.00184   0.00039  -0.00185   1.96191
    A8        1.90974   0.00000   0.00022  -0.00014   0.00018   1.90992
    A9        1.91434  -0.00003   0.00003  -0.00012   0.00004   1.91438
   A10        1.89545  -0.00006   0.00134   0.00014   0.00161   1.89705
   A11        1.91984  -0.00004   0.00030  -0.00037   0.00005   1.91989
   A12        1.85756   0.00003   0.00007   0.00009   0.00010   1.85766
   A13        2.29809  -0.00002   0.00006  -0.00030  -0.00029   2.29780
   A14        2.15204   0.00000  -0.00046   0.00047  -0.00005   2.15199
   A15        1.83109   0.00002   0.00018  -0.00003   0.00023   1.83132
   A16        1.91403   0.00004  -0.00026   0.00027  -0.00006   1.91397
   A17        2.23481  -0.00001   0.00025  -0.00028   0.00000   2.23481
   A18        2.13432  -0.00002   0.00000   0.00003   0.00007   2.13439
   A19        1.91280  -0.00001  -0.00010  -0.00011  -0.00025   1.91254
   A20        2.18313   0.00002  -0.00006   0.00008   0.00005   2.18318
   A21        2.18722  -0.00001   0.00015   0.00003   0.00020   2.18742
   A22        1.90879   0.00008  -0.00025  -0.00003  -0.00030   1.90849
   A23        2.17597   0.00004  -0.00040   0.00029  -0.00009   2.17587
   A24        2.19843  -0.00013   0.00064  -0.00026   0.00039   2.19882
   A25        1.85806  -0.00013   0.00043  -0.00010   0.00039   1.85844
   A26        2.21448   0.00009  -0.00089  -0.00041  -0.00132   2.21316
   A27        2.20836   0.00004   0.00073   0.00086   0.00147   2.20983
   A28        1.93880  -0.00002   0.00009  -0.00012  -0.00003   1.93878
   A29        1.91667   0.00002   0.00000   0.00019   0.00019   1.91686
   A30        1.94986   0.00001  -0.00052  -0.00026  -0.00078   1.94909
   A31        1.88611   0.00000  -0.00004  -0.00010  -0.00014   1.88596
   A32        1.88986   0.00001   0.00007   0.00005   0.00012   1.88998
   A33        1.88044  -0.00001   0.00043   0.00025   0.00067   1.88111
   A34        1.96020   0.00033  -0.00069   0.00018  -0.00028   1.95992
   A35        1.90920  -0.00007   0.00013  -0.00001   0.00001   1.90920
   A36        1.91547  -0.00012   0.00004  -0.00010  -0.00007   1.91540
   A37        1.89891  -0.00015   0.00136   0.00031   0.00160   1.90052
   A38        1.91949  -0.00006  -0.00068  -0.00013  -0.00088   1.91861
   A39        1.85764   0.00005  -0.00012  -0.00027  -0.00036   1.85728
   A40        2.29602  -0.00016   0.00046  -0.00021   0.00006   2.29608
   A41        2.15353   0.00023  -0.00064   0.00045   0.00008   2.15361
   A42        1.83064  -0.00007   0.00007  -0.00013  -0.00013   1.83051
   A43        1.91471   0.00011  -0.00044   0.00015  -0.00016   1.91455
   A44        2.23680  -0.00010   0.00111   0.00029   0.00133   2.23812
   A45        2.13147  -0.00001  -0.00062  -0.00047  -0.00116   2.13031
   A46        1.91352   0.00007   0.00020   0.00013   0.00035   1.91386
   A47        2.18298  -0.00007  -0.00014  -0.00036  -0.00051   2.18247
   A48        2.18668   0.00000  -0.00006   0.00023   0.00016   2.18684
   A49        1.90766   0.00015  -0.00083  -0.00015  -0.00104   1.90663
   A50        2.17472   0.00002  -0.00023   0.00031   0.00011   2.17483
   A51        2.20079  -0.00017   0.00105  -0.00016   0.00092   2.20171
   A52        1.85823  -0.00026   0.00101   0.00000   0.00099   1.85922
   A53        2.19686  -0.00014   0.00016  -0.00044  -0.00079   2.19607
   A54        2.22633   0.00040  -0.00096   0.00064   0.00016   2.22649
   A55        1.94549   0.00004  -0.00017   0.00007  -0.00010   1.94539
   A56        1.94712   0.00005  -0.00023   0.00013  -0.00010   1.94703
   A57        1.91618   0.00000  -0.00024  -0.00018  -0.00041   1.91577
   A58        1.89899  -0.00006   0.00042  -0.00024   0.00017   1.89917
   A59        1.87875  -0.00003   0.00044   0.00006   0.00050   1.87925
   A60        1.87467  -0.00001  -0.00019   0.00016  -0.00003   1.87464
   A61        1.97288   0.00008  -0.00020   0.00083   0.00068   1.97356
   A62        1.90815  -0.00002  -0.00062   0.00004  -0.00065   1.90751
   A63        1.91068   0.00002   0.00029  -0.00013   0.00019   1.91087
   A64        1.90621  -0.00005  -0.00007  -0.00027  -0.00036   1.90585
   A65        1.90715  -0.00006   0.00076  -0.00042   0.00033   1.90748
   A66        1.85506   0.00002  -0.00015  -0.00011  -0.00025   1.85481
   A67        2.29802   0.00031  -0.00152   0.00062  -0.00084   2.29718
   A68        2.15361  -0.00035   0.00161  -0.00079   0.00074   2.15435
   A69        1.83155   0.00004  -0.00009   0.00017   0.00009   1.83164
   A70        1.91272  -0.00010   0.00010  -0.00031  -0.00025   1.91247
   A71        2.23802   0.00013  -0.00087   0.00007  -0.00080   2.23722
   A72        2.13240  -0.00003   0.00076   0.00023   0.00098   2.13338
   A73        1.91295  -0.00003   0.00012  -0.00003   0.00010   1.91305
   A74        2.18520   0.00006  -0.00011   0.00037   0.00026   2.18546
   A75        2.18499  -0.00003  -0.00001  -0.00033  -0.00034   2.18465
   A76        1.91020   0.00005  -0.00032  -0.00002  -0.00032   1.90988
   A77        2.17561  -0.00008   0.00042  -0.00043  -0.00002   2.17559
   A78        2.19734   0.00003  -0.00010   0.00047   0.00035   2.19769
   A79        1.85736   0.00004   0.00019   0.00019   0.00037   1.85773
   A80        2.17016  -0.00039  -0.00200  -0.00229  -0.00415   2.16600
   A81        2.25567   0.00035   0.00183   0.00210   0.00378   2.25945
   A82        1.93954  -0.00004  -0.00029  -0.00067  -0.00099   1.93855
   A83        2.17517   0.00021  -0.00875  -0.00147  -0.01026   2.16492
   A84        2.16239  -0.00018   0.00834   0.00224   0.01055   2.17294
   A85        1.90919   0.00001   0.00629   0.00035   0.00668   1.91587
   A86        1.83880   0.00027  -0.00550  -0.00083  -0.00593   1.83288
   A87        1.82229  -0.00031  -0.03395  -0.01929  -0.05203   1.77027
   A88        1.81682  -0.00047   0.00667  -0.00018   0.00555   1.82237
   A89        1.79853   0.00056   0.00754   0.01047   0.01636   1.81489
   A90        2.26261  -0.00005   0.02152   0.00939   0.02904   2.29165
    D1        3.12713  -0.00001  -0.00009  -0.00030  -0.00040   3.12673
    D2        1.01851   0.00001  -0.00074  -0.00063  -0.00134   1.01717
    D3       -1.01306  -0.00001  -0.00096  -0.00059  -0.00158  -1.01464
    D4        1.04153   0.00000  -0.00012  -0.00026  -0.00039   1.04114
    D5       -1.06710   0.00001  -0.00076  -0.00060  -0.00133  -1.06842
    D6       -3.09867  -0.00001  -0.00098  -0.00056  -0.00157  -3.10024
    D7       -1.07239   0.00001   0.00003   0.00000   0.00003  -1.07236
    D8        3.10217   0.00002  -0.00061  -0.00034  -0.00091   3.10126
    D9        1.07060   0.00000  -0.00083  -0.00030  -0.00116   1.06945
   D10       -1.70016  -0.00005   0.02120   0.00782   0.02909  -1.67107
   D11        1.36329  -0.00001   0.01654   0.01051   0.02704   1.39032
   D12        0.41664  -0.00003   0.02122   0.00799   0.02922   0.44586
   D13       -2.80310   0.00001   0.01656   0.01069   0.02717  -2.77593
   D14        2.44312  -0.00005   0.02222   0.00797   0.03029   2.47341
   D15       -0.77662  -0.00001   0.01756   0.01067   0.02824  -0.74838
   D16        3.07142  -0.00012  -0.00326   0.00059  -0.00289   3.06853
   D17       -0.07716   0.00009  -0.00512   0.00455  -0.00059  -0.07775
   D18       -0.00260  -0.00015   0.00078  -0.00176  -0.00112  -0.00371
   D19        3.13201   0.00006  -0.00107   0.00220   0.00119   3.13319
   D20       -3.08158   0.00007   0.00343  -0.00037   0.00323  -3.07836
   D21        0.06912   0.00000   0.00454  -0.00086   0.00376   0.07288
   D22       -0.00037   0.00010  -0.00017   0.00170   0.00162   0.00125
   D23       -3.13286   0.00003   0.00094   0.00121   0.00215  -3.13070
   D24        0.00463   0.00014  -0.00112   0.00121   0.00022   0.00485
   D25       -3.06772   0.00014  -0.00491  -0.00398  -0.00861  -3.07633
   D26       -3.13046  -0.00005   0.00061  -0.00248  -0.00192  -3.13238
   D27        0.08038  -0.00006  -0.00318  -0.00766  -0.01075   0.06962
   D28        0.00333  -0.00001  -0.00053  -0.00101  -0.00155   0.00177
   D29       -3.13870  -0.00006   0.00004  -0.00069  -0.00075  -3.13945
   D30        3.13579   0.00006  -0.00165  -0.00051  -0.00209   3.13370
   D31       -0.00624   0.00001  -0.00108  -0.00020  -0.00128  -0.00752
   D32       -0.00480  -0.00008   0.00099  -0.00011   0.00081  -0.00399
   D33        3.06787  -0.00007   0.00467   0.00498   0.00948   3.07734
   D34        3.13723  -0.00003   0.00041  -0.00043  -0.00001   3.13723
   D35       -0.07328  -0.00002   0.00409   0.00467   0.00866  -0.06462
   D36        0.98134   0.00024   0.00999   0.00925   0.01893   1.00026
   D37        2.92512  -0.00017   0.01773   0.00879   0.02528   2.95039
   D38       -0.93375  -0.00025   0.01465   0.00624   0.02197  -0.91179
   D39       -2.07759   0.00024   0.00550   0.00311   0.00845  -2.06914
   D40       -0.13381  -0.00017   0.01324   0.00265   0.01480  -0.11901
   D41        2.29050  -0.00025   0.01016   0.00010   0.01149   2.30199
   D42       -1.05040   0.00002  -0.00164  -0.00054  -0.00216  -1.05256
   D43        1.05988   0.00001  -0.00028  -0.00004  -0.00031   1.05957
   D44        3.09188  -0.00004  -0.00032  -0.00043  -0.00079   3.09110
   D45       -3.13585   0.00003  -0.00164  -0.00047  -0.00209  -3.13794
   D46       -1.02556   0.00002  -0.00029   0.00003  -0.00024  -1.02580
   D47        1.00644  -0.00003  -0.00033  -0.00036  -0.00072   1.00572
   D48        1.06194   0.00002  -0.00185  -0.00074  -0.00256   1.05937
   D49       -3.11096   0.00001  -0.00049  -0.00024  -0.00072  -3.11168
   D50       -1.07896  -0.00004  -0.00053  -0.00063  -0.00119  -1.08015
   D51        1.57012   0.00003  -0.02758  -0.01404  -0.04169   1.52843
   D52       -1.47514  -0.00004  -0.02586  -0.01597  -0.04194  -1.51708
   D53       -0.54607   0.00000  -0.02823  -0.01436  -0.04262  -0.58869
   D54        2.69185  -0.00007  -0.02651  -0.01628  -0.04287   2.64898
   D55       -2.57444   0.00006  -0.02849  -0.01413  -0.04261  -2.61705
   D56        0.66349  -0.00001  -0.02677  -0.01606  -0.04286   0.62062
   D57       -3.05258  -0.00018   0.00108  -0.00277  -0.00181  -3.05438
   D58        0.06709  -0.00013   0.00316  -0.00446  -0.00133   0.06576
   D59        0.00582  -0.00011  -0.00044  -0.00108  -0.00158   0.00424
   D60        3.12549  -0.00005   0.00164  -0.00277  -0.00110   3.12438
   D61        3.06342   0.00010  -0.00094   0.00195   0.00110   3.06453
   D62       -0.08242   0.00008  -0.00121   0.00287   0.00169  -0.08073
   D63       -0.00362   0.00006   0.00037   0.00047   0.00090  -0.00272
   D64        3.13372   0.00004   0.00010   0.00139   0.00149   3.13521
   D65       -0.00595   0.00012   0.00035   0.00131   0.00169  -0.00426
   D66        3.07563   0.00016   0.00346   0.00474   0.00830   3.08393
   D67       -3.12719   0.00007  -0.00161   0.00286   0.00122  -3.12597
   D68       -0.04561   0.00012   0.00150   0.00630   0.00783  -0.03778
   D69        0.00000   0.00001  -0.00016   0.00034   0.00013   0.00014
   D70       -3.13702  -0.00006   0.00190   0.00002   0.00188  -3.13514
   D71       -3.13733   0.00003   0.00011  -0.00058  -0.00045  -3.13778
   D72        0.00883  -0.00004   0.00217  -0.00090   0.00129   0.01012
   D73        0.00357  -0.00008  -0.00011  -0.00099  -0.00110   0.00247
   D74       -3.07668  -0.00010  -0.00335  -0.00445  -0.00782  -3.08449
   D75        3.14051   0.00000  -0.00221  -0.00066  -0.00288   3.13763
   D76        0.06026  -0.00003  -0.00545  -0.00412  -0.00960   0.05067
   D77       -0.73864   0.00000   0.01785   0.00979   0.02745  -0.71118
   D78       -2.69687  -0.00008   0.01843   0.01068   0.02870  -2.66817
   D79        1.19226  -0.00008  -0.01439  -0.00696  -0.02111   1.17114
   D80        2.33034   0.00003   0.02170   0.01391   0.03546   2.36580
   D81        0.37210  -0.00005   0.02228   0.01480   0.03672   0.40882
   D82       -2.02196  -0.00005  -0.01054  -0.00284  -0.01310  -2.03506
   D83       -1.05640  -0.00001   0.00118  -0.00007   0.00109  -1.05531
   D84        3.09950   0.00002   0.00186  -0.00031   0.00156   3.10105
   D85        1.07392  -0.00001   0.00223  -0.00013   0.00211   1.07603
   D86        1.07045  -0.00002   0.00143  -0.00024   0.00117   1.07162
   D87       -1.05684   0.00000   0.00211  -0.00048   0.00164  -1.05520
   D88       -3.08242  -0.00003   0.00248  -0.00030   0.00219  -3.08023
   D89       -3.13660   0.00000   0.00089  -0.00007   0.00080  -3.13580
   D90        1.01930   0.00002   0.00157  -0.00031   0.00126   1.02057
   D91       -1.00628   0.00000   0.00194  -0.00013   0.00182  -1.00446
   D92       -0.11760   0.00012  -0.01590   0.00552  -0.01031  -0.12791
   D93        3.02676   0.00015  -0.01217   0.00619  -0.00587   3.02089
   D94        2.01078   0.00012  -0.01689   0.00594  -0.01094   1.99984
   D95       -1.12804   0.00014  -0.01316   0.00661  -0.00649  -1.13454
   D96       -2.24990   0.00008  -0.01668   0.00543  -0.01126  -2.26115
   D97        0.89447   0.00010  -0.01296   0.00610  -0.00681   0.88765
   D98       -3.13826   0.00007   0.00268  -0.00037   0.00243  -3.13583
   D99        0.01335  -0.00005   0.00730   0.00122   0.00852   0.02187
   D100       0.00094   0.00005  -0.00055  -0.00095  -0.00140  -0.00046
   D101      -3.13064  -0.00007   0.00407   0.00064   0.00468  -3.12596
   D102       3.13896  -0.00005  -0.00244   0.00037  -0.00221   3.13676
   D103      -0.01214   0.00002  -0.00223   0.00191  -0.00036  -0.01250
   D104      -0.00049  -0.00004   0.00044   0.00089   0.00123   0.00075
   D105       3.13160   0.00003   0.00064   0.00243   0.00308   3.13468
   D106      -0.00106  -0.00005   0.00046   0.00069   0.00108   0.00002
   D107      -3.14055  -0.00011  -0.00190  -0.00112  -0.00316   3.13947
   D108       3.13124   0.00006  -0.00382  -0.00079  -0.00459   3.12665
   D109      -0.00825   0.00000  -0.00619  -0.00260  -0.00883  -0.01708
   D110      -0.00017   0.00000  -0.00016  -0.00049  -0.00060  -0.00077
   D111       3.13330   0.00007   0.00036   0.00146   0.00191   3.13521
   D112      -3.13225  -0.00006  -0.00037  -0.00204  -0.00245  -3.13470
   D113       0.00122   0.00000   0.00015  -0.00008   0.00006   0.00128
   D114       0.00074   0.00003  -0.00018  -0.00012  -0.00028   0.00046
   D115       3.14009   0.00009   0.00231   0.00180   0.00425  -3.13884
   D116      -3.13261  -0.00004  -0.00071  -0.00209  -0.00283  -3.13544
   D117       0.00674   0.00003   0.00178  -0.00017   0.00171   0.00845
   D118      -1.12016   0.00009   0.00531   0.00752   0.01280  -1.10737
   D119       0.88839   0.00001   0.01295   0.00750   0.02015   0.90854
   D120       2.99470   0.00030   0.04518   0.03053   0.07657   3.07127
   D121       2.02403   0.00002   0.00239   0.00529   0.00754   2.03157
   D122      -2.25061  -0.00006   0.01003   0.00526   0.01489  -2.23572
   D123      -0.14429   0.00023   0.04227   0.02830   0.07131  -0.07298
   D124      -0.69085   0.00007   0.02912   0.01979   0.04917  -0.64168
   D125      -2.68561  -0.00004   0.03179   0.02250   0.05507  -2.63054
   D126       1.48388   0.00008   0.00031   0.00394   0.00322   1.48710
   D127       2.57963   0.00005   0.03726   0.01886   0.05639   2.63602
   D128       0.58487  -0.00006   0.03993   0.02158   0.06228   0.64715
   D129      -1.52883   0.00007   0.00845   0.00302   0.01044  -1.51839
         Item               Value     Threshold  Converged?
 Maximum Force            0.000551     0.000450     NO 
 RMS     Force            0.000122     0.000300     YES
 Maximum Displacement     0.265031     0.001800     NO 
 RMS     Displacement     0.049124     0.001200     NO 
 Predicted change in Energy=-3.103857D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384212   -2.648133    3.075850
      2          6           0       -3.237417   -3.203565    1.631325
      3          6           0       -2.003738   -2.690973    0.943055
      4          6           0       -1.808074   -1.631745    0.075630
      5          7           0       -0.721826   -3.215229    1.168294
      6          6           0        0.198987   -2.492932    0.462305
      7          7           0       -0.431373   -1.507338   -0.220285
      8          6           0       -2.046015    4.208496    2.700645
      9          6           0       -2.097174    4.440797    1.164868
     10          6           0       -1.112873    3.578603    0.424488
     11          6           0       -1.214506    2.294010   -0.077579
     12          7           0        0.221470    3.949284    0.198517
     13          6           0        0.886648    2.923131   -0.410720
     14          7           0        0.034165    1.885115   -0.595109
     15          6           0        5.226604    0.279539    2.435484
     16          6           0        5.666147   -0.262313    1.058099
     17          6           0        4.544119   -0.304601    0.055196
     18          6           0        3.185105   -0.073733    0.185410
     19          7           0        4.728677   -0.624824   -1.298184
     20          6           0        3.525401   -0.584810   -1.947650
     21          7           0        2.550992   -0.250010   -1.069964
     22          1           0       -4.302124   -3.035925    3.530310
     23          1           0       -3.441579   -1.553573    3.074096
     24          1           0       -2.543843   -2.947877    3.714294
     25          1           0       -4.113928   -2.917266    1.040016
     26          1           0       -3.224742   -4.301460    1.656615
     27          1           0       -2.549898   -0.972094   -0.345889
     28          1           0       -0.513840   -4.013889    1.758105
     29          1           0        1.258860   -2.688250    0.458041
     30          1           0       -2.282597    3.167660    2.950109
     31          1           0       -2.779339    4.852014    3.198346
     32          1           0       -1.057645    4.445326    3.113536
     33          1           0       -3.106043    4.223040    0.797501
     34          1           0       -1.908074    5.499575    0.943330
     35          1           0       -2.076156    1.646582   -0.084018
     36          1           0        0.627439    4.845146    0.447502
     37          1           0        1.927799    2.948080   -0.689023
     38          1           0        4.845214    1.305057    2.360177
     39          1           0        4.453646   -0.352980    2.889518
     40          1           0        6.081877    0.292421    3.118231
     41          1           0        6.079891   -1.273999    1.180775
     42          1           0        6.482897    0.358754    0.663344
     43          1           0        2.639416    0.212718    1.070205
     44          1           0        5.619486   -0.845394   -1.731102
     45          1           0        3.388794   -0.785524   -2.997991
     46          8           0       -0.711168   -0.110311   -3.206445
     47          1           0       -1.062701   -0.940369   -3.587682
     48          1           0       -0.872071    0.646886   -3.804072
     49         42           0        0.476235   -0.013933   -1.392736
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554576   0.000000
     3  C    2.540937   1.502808   0.000000
     4  C    3.538160   2.633217   1.382995   0.000000
     5  N    3.323953   2.557876   1.403166   2.209360   0.000000
     6  C    4.437794   3.698713   2.263258   2.217984   1.366759
     7  N    4.570030   3.765572   2.286194   1.413629   2.220226
     8  C    6.996063   7.582977   7.119942   6.407475   7.695015
     9  C    7.453941   7.742998   7.135830   6.176227   7.778581
    10  C    7.138692   7.208880   6.353749   5.268086   6.845605
    11  C    6.251121   6.102119   5.149237   3.973329   5.669801
    12  N    8.050210   8.073419   7.042649   5.939868   7.291126
    13  C    7.838073   7.662524   6.457957   5.314598   6.539108
    14  N    6.761034   6.446312   5.240189   4.026418   5.449277
    15  C    9.117427   9.187945   7.957960   7.662154   7.014484
    16  C    9.574573   9.394308   8.046040   7.661890   7.038328
    17  C    8.801984   8.452248   7.025489   6.489382   6.118899
    18  C    7.624835   7.289398   5.860722   5.231758   5.108735
    19  N    9.436361   8.870771   7.390367   6.755025   6.519332
    20  C    8.788378   8.087190   6.585094   5.799628   5.887881
    21  N    7.626625   7.037481   5.545819   4.714131   4.951128
    22  H    1.095208   2.183540   3.477853   4.486293   4.292995
    23  H    1.096063   2.201305   2.811121   3.415443   3.713521
    24  H    1.097122   2.210245   2.835045   3.938710   3.142186
    25  H    2.179344   1.095392   2.124502   2.810617   3.407578
    26  H    2.184755   1.098259   2.143289   3.410842   2.771812
    27  H    3.900446   3.059661   2.216802   1.078481   3.265923
    28  H    3.441043   2.844393   2.152722   3.190670   1.014393
    29  H    5.330351   4.675324   3.298453   3.266270   2.169167
    30  H    5.920541   6.575970   6.199162   5.614454   6.808240
    31  H    7.525495   8.219352   7.911040   7.261807   8.569415
    32  H    7.465352   8.090358   7.518832   6.835408   7.910805
    33  H    7.244395   7.474422   7.002845   6.040226   7.819835
    34  H    8.550541   8.830920   8.191107   7.184610   8.798045
    35  H    5.490023   5.273980   4.458084   3.293142   5.199971
    36  H    8.896672   9.006681   7.997609   6.929656   8.204249
    37  H    8.585414   8.360994   7.065379   5.959550   6.961072
    38  H    9.157693   9.283740   8.055100   7.623005   7.269491
    39  H    8.169116   8.298273   7.138119   6.983004   6.159594
    40  H    9.912391  10.063899   8.888712   8.672437   7.899129
    41  H    9.749297   9.525673   8.210322   7.973037   7.073322
    42  H   10.593459  10.397674   9.022308   8.546794   8.058310
    43  H    6.963560   6.820779   5.477816   4.916441   4.801915
    44  H   10.364518   9.762767   8.286786   7.684482   7.364432
    45  H    9.286251   8.437071   6.945644   6.096775   6.337081
    46  O    7.283744   6.273291   5.054592   3.780208   5.364603
    47  H    7.260064   6.090113   4.947498   3.801767   5.283038
    48  H    8.031272   7.068549   5.912460   4.595688   6.297851
    49  Mo   6.466090   5.754121   4.332751   3.160930   4.271127
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354503   0.000000
     8  C    7.413455   6.618886   0.000000
     9  C    7.337748   6.330391   1.554089   0.000000
    10  C    6.211758   5.171747   2.539371   1.503459   0.000000
    11  C    5.020383   3.883801   3.474937   2.632769   1.382960
    12  N    6.447653   5.511472   3.386638   2.559596   1.403189
    13  C    5.528905   4.626284   4.464668   3.699862   2.263912
    14  N    4.506948   3.444700   4.537316   3.764523   2.285427
    15  C    6.070993   6.500672   8.270308   8.518700   7.424075
    16  C    5.934684   6.353275   9.064410   9.077433   7.817237
    17  C    4.882080   5.126206   8.414054   8.237533   6.871477
    18  C    3.853063   3.911359   7.213079   7.017321   5.645293
    19  N    5.206461   5.344792   9.232987   8.849824   7.400007
    20  C    4.529221   4.414850   8.696154   8.158299   6.668930
    21  N    3.593115   3.346241   7.431570   6.971627   5.505957
    22  H    5.474257   5.602344   7.632824   8.146072   7.973043
    23  H    4.577943   4.462782   5.940412   6.433121   6.227561
    24  H    4.278495   4.692397   7.244928   7.828895   7.447512
    25  H    4.372075   4.139742   7.603317   7.630464   7.182027
    26  H    4.052045   4.374104   8.654406   8.828380   8.250668
    27  H    3.243840   2.188701   6.031067   5.637972   4.833980
    28  H    2.121445   3.194311   8.416861   8.622099   7.731967
    29  H    1.077728   2.170614   7.969728   7.911124   6.700723
    30  H    6.662561   5.944244   1.096149   2.200533   2.813519
    31  H    8.384782   7.592189   1.095256   2.183915   3.477495
    32  H    7.533098   6.851334   1.097016   2.208608   2.825816
    33  H    7.492653   6.405231   2.178492   1.095533   2.127714
    34  H    8.279568   7.254755   2.184964   1.098111   2.142820
    35  H    4.755031   3.559648   3.784000   3.060685   2.217926
    36  H    7.350590   6.474649   3.553777   2.846336   2.152521
    37  H    5.823998   5.063216   5.373053   4.676059   3.298962
    38  H    6.293970   6.512351   7.485647   7.710926   6.664435
    39  H    5.345360   5.904814   7.942816   8.298672   7.247058
    40  H    7.029974   7.537058   9.031758   9.376649   8.355817
    41  H    6.048721   6.664381   9.919582   9.976149   8.709510
    42  H    6.903626   7.215970   9.576713   9.514842   8.253496
    43  H    3.694019   3.748827   6.370074   6.349874   5.081909
    44  H    6.075132   6.271653  10.195199   9.791695   8.339243
    45  H    5.006372   4.778110   9.324797   8.645211   7.143107
    46  O    4.468220   3.308643   7.438254   6.460803   5.191640
    47  H    4.517157   3.472664   8.186621   7.253538   6.043272
    48  H    5.404405   4.204572   7.508299   6.370636   5.151085
    49  Mo   3.108614   2.104436   6.398938   5.745293   4.328265
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208662   0.000000
    13  C    2.218473   1.366243   0.000000
    14  N    1.412165   2.219396   1.355803   0.000000
    15  C    7.201491   6.597152   5.824489   6.222844   0.000000
    16  C    7.427512   6.936925   5.928583   6.250101   1.544018
    17  C    6.319190   6.066413   4.900248   5.055436   2.544164
    18  C    5.003194   4.996796   3.823542   3.791401   3.058651
    19  N    6.732821   6.593746   5.304410   5.369595   3.873768
    20  C    5.852477   6.006663   4.650895   4.485379   4.780486
    21  N    4.651434   4.966869   3.643277   3.334466   4.441563
    22  H    7.138519   8.964200   8.829803   7.748492  10.148281
    23  H    5.449478   7.208905   7.135711   6.112973   8.882877
    24  H    6.604757   8.220612   7.953159   6.969569   8.510664
    25  H    6.067377   8.164148   7.824362   6.553104   9.970578
    26  H    7.109761   9.059647   8.565753   7.346050   9.644555
    27  H    3.538742   5.674224   5.194885   3.860458   8.353239
    28  H    6.606834   8.147706   7.401853   6.374651   7.200351
    29  H    5.588143   6.723123   5.690421   4.850224   5.334889
    30  H    3.327308   3.801650   4.625913   4.425029   8.061896
    31  H    4.441146   4.338058   5.494124   5.577508   9.251195
    32  H    3.851750   3.221727   4.303223   4.636893   7.570027
    33  H    2.839865   3.392060   4.369341   4.155257   9.363076
    34  H    3.434958   2.737354   4.035094   4.382169   8.965429
    35  H    1.077797   3.265172   3.242610   2.184392   7.845190
    36  H    3.190104   1.014580   2.120819   3.193868   6.778581
    37  H    3.267377   2.168340   1.077994   2.173606   5.269323
    38  H    6.606125   5.748366   5.095712   5.675947   1.096730
    39  H    6.923739   6.607743   5.860713   6.056691   1.097129
    40  H    8.213207   7.499450   6.809151   7.273265   1.094442
    41  H    8.217199   7.910032   6.864294   7.048728   2.171606
    42  H    7.971461   7.232803   6.248812   6.745341   2.173712
    43  H    4.527902   4.535221   3.551292   3.515326   2.926088
    44  H    7.700223   7.473349   6.192330   6.319966   4.333620
    45  H    6.261206   6.532076   5.168059   4.915251   5.833914
    46  O    3.977928   5.379953   4.423897   3.369915   8.200028
    47  H    4.775466   6.316099   5.368397   4.259340   8.793296
    48  H    4.088647   5.303055   4.448508   3.556954   8.732745
    49  Mo   3.148784   4.278326   3.123962   2.106660   6.107978
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505506   0.000000
    18  C    2.636800   1.384620   0.000000
    19  N    2.561705   1.402940   2.210739   0.000000
    20  C    3.704230   2.264441   2.219672   1.367947   0.000000
    21  N    3.772663   2.289436   1.417440   2.221459   1.353476
    22  H   10.638195   9.889013   8.719033  10.520605   9.863374
    23  H    9.417126   8.628155   7.378846   9.313027   8.642641
    24  H    9.037232   8.403280   7.316732   9.132965   8.630029
    25  H   10.134050   9.097124   7.879842   9.429428   8.527944
    26  H    9.783703   8.882265   7.818201   9.246911   8.506976
    27  H    8.365308   7.136631   5.829202   7.348817   6.294830
    28  H    7.263372   6.499359   5.628534   6.950585   6.465807
    29  H    5.066500   4.078848   3.258903   4.402463   3.917782
    30  H    8.861543   8.187867   6.931519   9.032656   8.473601
    31  H   10.102635   9.492265   8.301528  10.323993   9.787240
    32  H    8.461445   7.955815   6.855417   8.868551   8.480694
    33  H    9.855842   8.920512   7.643001   9.448625   8.638711
    34  H    9.517423   8.723991   7.587930   9.304789   8.654488
    35  H    8.055530   6.903227   5.541927   7.275935   6.311076
    36  H    7.200524   6.481834   5.550290   7.056071   6.604495
    37  H    5.228221   4.240156   3.387744   4.580572   4.076492
    38  H    2.196813   2.827471   3.063761   4.137829   4.885783
    39  H    2.198289   2.836178   2.999895   4.205519   4.930880
    40  H    2.173639   3.478982   4.138453   4.709268   5.741799
    41  H    1.099884   2.136646   3.288035   2.896972   4.097248
    42  H    1.099379   2.137462   3.360193   2.809325   4.056401
    43  H    3.063805   2.219404   1.078282   3.267376   3.244759
    44  H    2.849877   2.154004   3.192912   1.014697   2.121318
    45  H    4.681021   3.299700   3.268361   2.170359   1.078038
    46  O    7.673303   6.188222   5.165942   5.787753   4.445023
    47  H    8.204903   6.716487   5.747273   6.235498   4.885367
    48  H    8.198514   6.718213   5.735498   6.266187   4.929618
    49  Mo   5.744865   4.327664   3.135618   4.297138   3.151388
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.711432   0.000000
    23  H    7.401582   1.773707   0.000000
    24  H    7.491659   1.770072   1.777601   0.000000
    25  H    7.482475   2.500212   2.539527   3.101268   0.000000
    26  H    7.563570   2.504609   3.099541   2.555358   1.756940
    27  H    5.202382   4.728066   3.581831   4.515400   2.854929
    28  H    5.617647   4.295140   4.044335   3.013963   3.831301
    29  H    3.154270   6.362724   5.497759   5.013096   5.409065
    30  H    7.155769   6.549777   4.862988   6.168632   6.635402
    31  H    8.524174   8.040438   6.440927   7.820483   8.173202
    32  H    7.250524   8.165136   6.455345   7.564994   8.236996
    33  H    7.449674   7.848020   6.218097   7.761817   7.215166
    34  H    7.549460   9.234646   7.525868   8.913018   8.701629
    35  H    5.097024   6.320140   4.698836   5.979545   5.122956
    36  H    5.653616   9.793650   8.024931   9.025529   9.115189
    37  H    3.280436   9.613690   7.953375   8.610871   8.596181
    38  H    4.409938  10.192503   8.795020   8.632453   9.991849
    39  H    4.394108   9.179996   7.988120   7.508568   9.132335
    40  H    5.504757  10.912158   9.700817   9.233519  10.889238
    41  H    4.309003  10.789390   9.711911   9.142722  10.326378
    42  H    4.339911  11.664477  10.390570  10.085838  11.098058
    43  H    2.191405   8.049272   6.641827   6.621687   7.443478
    44  H    3.194877  11.441994  10.280775  10.035572  10.330106
    45  H    2.169327  10.336016   9.171376   9.215569   8.782975
    46  O    3.902019   8.175454   6.998810   7.701110   6.122924
    47  H    4.458058   8.096359   7.100308   7.716393   5.885040
    48  H    4.471815   8.895028   7.665089   8.499587   6.832131
    49  Mo   2.112944   7.496768   6.137780   6.618962   5.951237
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.943364   0.000000
    28  H    2.728001   4.221948   0.000000
    29  H    4.913421   4.254190   2.567090   0.000000
    30  H    7.638620   5.298359   7.491597   7.283131   0.000000
    31  H    9.293084   6.821618   9.263424   8.981754   1.773534
    32  H    9.128263   6.598702   8.584360   7.956491   1.777539
    33  H    8.568504   5.348462   8.688457   8.181292   2.534880
    34  H    9.914771   6.629971   9.649546   8.792352   3.099235
    35  H    6.303036   2.674037   6.154282   5.496083   3.400327
    36  H    9.998083   6.675719   9.027885   7.559819   4.188712
    37  H    9.198181   5.961147   7.772969   5.790635   5.569464
    38  H    9.851509   8.197310   7.574506   5.694432   7.390737
    39  H    8.721708   7.739560   6.273617   4.644591   7.601022
    40  H   10.481089   9.386516   7.993606   6.262788   8.846451
    41  H    9.796333   8.768986   7.163629   5.075903   9.632761
    42  H   10.813993   9.185918   8.323030   6.051194   9.484362
    43  H    7.423613   5.508002   5.317936   3.270519   6.040855
    44  H   10.081735   8.286960   7.735089   5.215700  10.023036
    45  H    8.818504   6.506652   6.947902   4.483430   9.119881
    46  O    6.894428   3.508045   6.318514   4.894408   7.149660
    47  H    6.593482   3.566789   6.190736   4.981225   7.817082
    48  H    7.735651   4.170759   7.265602   5.816322   7.345941
    49  Mo   6.432625   3.342371   5.187263   3.345123   6.049296
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771107   0.000000
    33  H    2.503279   3.099898   0.000000
    34  H    2.502705   2.558215   1.756684   0.000000
    35  H    4.641462   4.369746   2.911336   3.991146   0.000000
    36  H    4.378736   3.179167   3.801106   2.665136   4.221700
    37  H    6.394822   5.061035   5.401374   4.887599   4.253420
    38  H    8.450872   6.728489   8.612727   8.075167   7.348203
    39  H    8.916468   7.310831   9.081046   8.860673   7.448388
    40  H    9.965815   8.259505  10.259310   9.781818   8.868014
    41  H   10.958311   9.348297  10.711943  10.475937   8.755033
    42  H   10.602105   8.919825  10.339172   9.844532   8.687603
    43  H    7.444122   5.979835   7.011944   6.974713   5.062096
    44  H   11.282738   9.800321  10.402774  10.201734   8.255043
    45  H   10.402994   9.191483   9.037388   9.115552   6.653725
    46  O    8.362019   7.798463   6.367491   7.079834   3.833982
    47  H    9.085633   8.597212   7.075724   7.919445   4.471585
    48  H    8.387767   7.894041   6.241313   6.867294   4.035842
    49  Mo   7.440042   6.522596   5.965047   6.445223   3.314325
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565441   0.000000
    38  H    5.829252   4.528626   0.000000
    39  H    6.901001   5.484784   1.783988   0.000000
    40  H    7.590191   6.229292   1.769015   1.766349   0.000000
    41  H    8.228661   6.209828   3.093049   2.532341   2.491468
    42  H    7.379749   5.411324   2.541011   3.095202   2.488310
    43  H    5.088733   3.329187   2.778989   2.630845   4.006408
    44  H    7.877125   5.394898   4.686417   4.790802   5.002445
    45  H    7.155484   4.626623   5.933099   5.998647   6.769257
    46  O    6.300774   4.759760   7.991491   7.993432   9.290273
    47  H    7.253377   5.697838   8.678850   8.528144   9.875933
    48  H    6.160341   4.778943   8.433179   8.612035   9.818418
    49  Mo   5.198075   3.372799   5.908644   5.854268   7.201799
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759555   0.000000
    43  H    3.749589   3.867713   0.000000
    44  H    2.979044   2.815817   4.224658   0.000000
    45  H    4.994267   4.928309   4.255382   2.566044   0.000000
    46  O    8.168252   8.182289   5.442471   6.541724   4.160414
    47  H    8.594540   8.757568   6.060627   6.935960   4.493052
    48  H    8.767455   8.610249   6.023090   6.975988   4.566895
    49  Mo   6.293782   6.359745   3.285849   5.221001   3.413971
                   46         47         48         49
    46  O    0.000000
    47  H    0.978731   0.000000
    48  H    0.977955   1.613240   0.000000
    49  Mo   2.169966   2.836265   2.840625   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.434380   -2.807316    2.211562
      2          6           0       -3.989809   -3.362385    0.829186
      3          6           0       -2.641545   -2.846561    0.411406
      4          6           0       -2.272984   -1.786836   -0.397186
      5          7           0       -1.432860   -3.367440    0.897863
      6          6           0       -0.387525   -2.642735    0.397756
      7          7           0       -0.865170   -1.658814   -0.401263
      8          6           0       -3.065087    4.052802    2.118153
      9          6           0       -2.797269    4.284942    0.605019
     10          6           0       -1.678623    3.425327    0.085323
     11          6           0       -1.670636    2.140464   -0.426186
     12          7           0       -0.327382    3.799513    0.140747
     13          6           0        0.452304    2.775103   -0.316739
     14          7           0       -0.340743    1.734846   -0.673310
     15          6           0        4.114509    0.142980    3.369024
     16          6           0        4.831508   -0.397736    2.113027
     17          6           0        3.941945   -0.442992    0.899281
     18          6           0        2.584880   -0.215697    0.744728
     19          7           0        4.403953   -0.762751   -0.386232
     20          6           0        3.361407   -0.725912   -1.271117
     21          7           0        2.225322   -0.393661   -0.614751
     22          1           0       -5.425579   -3.197513    2.466022
     23          1           0       -4.492948   -1.712911    2.197336
     24          1           0       -3.743899   -3.104839    3.010557
     25          1           0       -4.725385   -3.078401    0.068814
     26          1           0       -3.979833   -4.460242    0.857171
     27          1           0       -2.912970   -1.129145   -0.963739
     28          1           0       -1.349647   -4.165541    1.518431
     29          1           0        0.650693   -2.835266    0.613471
     30          1           0       -3.345581    3.011351    2.313722
     31          1           0       -3.887327    4.694397    2.452612
     32          1           0       -2.184430    4.292237    2.726887
     33          1           0       -3.707468    4.064527    0.036558
     34          1           0       -2.569061    5.344210    0.426914
     35          1           0       -2.510556    1.490772   -0.610795
     36          1           0        0.015829    4.696444    0.467999
     37          1           0        1.528468    2.802785   -0.373113
     38          1           0        3.754391    1.167490    3.215694
     39          1           0        3.265830   -0.491562    3.653263
     40          1           0        4.809581    0.158122    4.214275
     41          1           0        5.213418   -1.408330    2.319399
     42          1           0        5.710763    0.225470    1.895867
     43          1           0        1.866845    0.069333    1.496975
     44          1           0        5.365734   -0.980984   -0.624897
     45          1           0        3.446087   -0.927002   -2.326843
     46          8           0       -0.523253   -0.262577   -3.381320
     47          1           0       -0.785958   -1.093563   -3.826699
     48          1           0       -0.558679    0.494184   -3.999748
     49         42           0        0.261993   -0.163046   -1.360866
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1859471      0.1513203      0.1176782
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.9574378854 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12980 LenP2D=   51049.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.000506   -0.002797   -0.002127 Ang=  -0.41 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92556897     A.U. after   19 cycles
            NFock= 19  Conv=0.50D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12980 LenP2D=   51049.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000051387    0.000122838    0.000192668
      3        6          -0.000146440   -0.000089716    0.000329227
      4        6          -0.000197917   -0.000289201   -0.000515256
      5        7           0.000335421    0.000242121   -0.000274476
      6        6          -0.000428932   -0.000831285    0.000452078
      7        7           0.000183874    0.000573780   -0.000287951
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000068618   -0.000040162   -0.000055576
     10        6           0.000126276    0.000352264    0.000272205
     11        6          -0.000436533   -0.000028267   -0.000182265
     12        7           0.000218816   -0.000370907   -0.000365237
     13        6          -0.000350606    0.000811661    0.000662257
     14        7           0.001305638   -0.000594689   -0.000295992
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000111867   -0.000002608    0.000100028
     17        6          -0.000644054   -0.000091895    0.000443299
     18        6           0.000451924    0.000571307    0.000349327
     19        7           0.000223032   -0.000140753   -0.000133576
     20        6          -0.000233113    0.000336951    0.000472526
     21        7           0.000409341    0.000095799   -0.000951573
     22        1           0.000072128    0.000027233   -0.000024552
     23        1          -0.000000537    0.000082658    0.000008315
     24        1          -0.000009406    0.000038547    0.000031940
     25        1           0.000021623    0.000108086   -0.000037424
     26        1           0.000012060   -0.000013571   -0.000006284
     27        1           0.000104994    0.000048575    0.000173815
     28        1           0.000025409    0.000020434    0.000046473
     29        1          -0.000008902    0.000077683   -0.000049260
     30        1          -0.000023662   -0.000075205    0.000006616
     31        1           0.000036689   -0.000022473   -0.000012913
     32        1          -0.000037725    0.000002338    0.000016397
     33        1          -0.000013226   -0.000093860   -0.000054786
     34        1          -0.000042295   -0.000000711    0.000042122
     35        1           0.000015511    0.000043807    0.000233543
     36        1           0.000001096   -0.000029787    0.000108809
     37        1          -0.000091506   -0.000066508   -0.000106238
     38        1          -0.000039024    0.000056681    0.000056544
     39        1          -0.000088268    0.000029280    0.000046687
     40        1          -0.000038918    0.000040141   -0.000003931
     41        1           0.000053064    0.000016332   -0.000145894
     42        1          -0.000042781    0.000174969   -0.000023229
     43        1          -0.000128291   -0.000231391   -0.000053974
     44        1          -0.000028507   -0.000080364   -0.000015112
     45        1           0.000007450   -0.000062839   -0.000024263
     46        8           0.000582852   -0.000991574    0.000687391
     47        1          -0.000134166    0.000042055   -0.000050749
     48        1           0.000088207    0.000461224   -0.000296184
     49       42          -0.001328181    0.000122839   -0.000446625
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001328181 RMS     0.000306562

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000746761 RMS     0.000165560
 Search for a local minimum.
 Step number  20 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20
 DE= -2.82D-05 DEPred=-3.10D-05 R= 9.09D-01
 TightC=F SS=  1.41D+00  RLast= 2.29D-01 DXNew= 3.0514D+00 6.8790D-01
 Trust test= 9.09D-01 RLast= 2.29D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00069   0.00193   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00429   0.00486   0.00584   0.00693   0.00754
     Eigenvalues ---    0.00821   0.01252   0.01353   0.01391   0.01400
     Eigenvalues ---    0.01488   0.01700   0.01733   0.01847   0.01868
     Eigenvalues ---    0.01876   0.01923   0.01998   0.02073   0.02150
     Eigenvalues ---    0.02201   0.02251   0.02320   0.02421   0.02819
     Eigenvalues ---    0.03241   0.03748   0.04008   0.04066   0.04165
     Eigenvalues ---    0.04443   0.05303   0.05312   0.05341   0.05356
     Eigenvalues ---    0.05363   0.05367   0.05558   0.05562   0.05578
     Eigenvalues ---    0.07294   0.09374   0.09390   0.09477   0.10575
     Eigenvalues ---    0.12739   0.12832   0.12940   0.13209   0.13719
     Eigenvalues ---    0.14416   0.14797   0.15156   0.15866   0.15946
     Eigenvalues ---    0.15991   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16006   0.16010   0.16015   0.16024   0.16070
     Eigenvalues ---    0.16111   0.16301   0.18955   0.20688   0.21680
     Eigenvalues ---    0.22422   0.22768   0.22816   0.23236   0.23452
     Eigenvalues ---    0.23676   0.23895   0.24615   0.24897   0.25115
     Eigenvalues ---    0.27294   0.27417   0.27712   0.29337   0.31850
     Eigenvalues ---    0.32106   0.32374   0.33718   0.33737   0.33764
     Eigenvalues ---    0.33787   0.33842   0.33912   0.34024   0.34039
     Eigenvalues ---    0.34094   0.34109   0.34159   0.34216   0.34245
     Eigenvalues ---    0.34279   0.34446   0.35793   0.36081   0.36200
     Eigenvalues ---    0.36328   0.36365   0.36415   0.39190   0.40242
     Eigenvalues ---    0.41825   0.42828   0.42957   0.43123   0.45275
     Eigenvalues ---    0.45421   0.45424   0.45571   0.45585   0.46359
     Eigenvalues ---    0.49482   0.49793   0.50624   0.53083   0.54330
     Eigenvalues ---    0.54586   0.56244   0.620611000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-1.32651080D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.07544   -0.29971    0.03311    0.07793    0.11323
 Iteration  1 RMS(Cart)=  0.01447099 RMS(Int)=  0.00015271
 Iteration  2 RMS(Cart)=  0.00010498 RMS(Int)=  0.00013780
 New curvilinear step failed, DQL= 5.25D-08 SP=-1.01D-01.
 ITry= 1 IFail=1 DXMaxC= 7.91D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01312207 RMS(Int)=  0.00014770
 Iteration  2 RMS(Cart)=  0.00008839 RMS(Int)=  0.00013670
 New curvilinear step failed, DQL= 4.58D-08 SP=-9.56D-02.
 ITry= 2 IFail=1 DXMaxC= 7.32D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01189648 RMS(Int)=  0.00014374
 Iteration  2 RMS(Cart)=  0.00007493 RMS(Int)=  0.00013563
 New curvilinear step failed, DQL= 4.67D-08 SP=-7.89D-02.
 ITry= 3 IFail=1 DXMaxC= 6.74D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01083611 RMS(Int)=  0.00014065
 Iteration  2 RMS(Cart)=  0.00006460 RMS(Int)=  0.00013459
 New curvilinear step failed, DQL= 5.24D-08 SP=-7.39D-02.
 ITry= 4 IFail=1 DXMaxC= 6.15D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00999372 RMS(Int)=  0.00013826
 Iteration  2 RMS(Cart)=  0.00005747 RMS(Int)=  0.00013358
 New curvilinear step failed, DQL= 6.10D-08 SP=-5.15D-02.
 ITry= 5 IFail=1 DXMaxC= 5.94D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00942789 RMS(Int)=  0.00013648
 Iteration  2 RMS(Cart)=  0.00005358 RMS(Int)=  0.00013260
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00013260
 ITry= 6 IFail=0 DXMaxC= 5.86D-02 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00005   0.00001   0.00000   0.00000  -6.39523
    Y1       -5.00425   0.00026   0.00001   0.00000   0.00000  -5.00425
    Z1        5.81251   0.00006   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00012   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290  -0.00026  -0.00001   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00005   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00015  -0.00001   0.00000   0.00000   9.87685
   Y15        0.52825   0.00036  -0.00001   0.00000   0.00000   0.52825
   Z15        4.60240   0.00030   0.00000   0.00000   0.00000   4.60240
    R1        2.93772  -0.00008  -0.00012  -0.00001  -0.00014   2.93758
    R2        2.06964  -0.00008  -0.00004  -0.00005  -0.00017   2.06948
    R3        2.07126   0.00008   0.00004   0.00003   0.00012   2.07138
    R4        2.07326   0.00000   0.00004  -0.00005   0.00005   2.07331
    R5        2.83990  -0.00007  -0.00002   0.00021   0.00016   2.84005
    R6        2.06999   0.00003   0.00002   0.00001   0.00003   2.07002
    R7        2.07541   0.00001   0.00004  -0.00001   0.00003   2.07544
    R8        2.61348   0.00022  -0.00008   0.00012   0.00001   2.61349
    R9        2.65160   0.00001   0.00025  -0.00009   0.00022   2.65182
   R10        2.67137   0.00013   0.00010   0.00008   0.00018   2.67155
   R11        2.03803  -0.00011  -0.00007   0.00007  -0.00003   2.03800
   R12        2.58280  -0.00045  -0.00041   0.00041  -0.00016   2.58264
   R13        1.91693   0.00002   0.00001   0.00000   0.00001   1.91693
   R14        2.55964   0.00043   0.00027   0.00002   0.00029   2.55993
   R15        2.03661  -0.00002   0.00001   0.00001   0.00002   2.03663
   R16        3.97681   0.00010  -0.00013  -0.00015  -0.00014   3.97667
   R17        2.93680   0.00003   0.00001   0.00000   0.00000   2.93681
   R18        2.07142   0.00008   0.00004   0.00002   0.00007   2.07149
   R19        2.06973  -0.00004  -0.00003   0.00000   0.00002   2.06976
   R20        2.07306  -0.00003   0.00002  -0.00007  -0.00008   2.07298
   R21        2.84113   0.00010  -0.00012   0.00013  -0.00011   2.84102
   R22        2.07026   0.00005   0.00001   0.00004   0.00003   2.07029
   R23        2.07513  -0.00002   0.00002  -0.00001   0.00001   2.07514
   R24        2.61342   0.00024   0.00003  -0.00005   0.00006   2.61347
   R25        2.65164  -0.00003  -0.00003   0.00016   0.00001   2.65165
   R26        2.66861   0.00052   0.00038  -0.00014   0.00031   2.66892
   R27        2.03674  -0.00004   0.00002  -0.00009  -0.00003   2.03671
   R28        2.58182  -0.00034  -0.00006  -0.00043  -0.00034   2.58148
   R29        1.91728   0.00000  -0.00003   0.00005   0.00000   1.91728
   R30        2.56210   0.00032   0.00005   0.00031   0.00020   2.56229
   R31        2.03711  -0.00006  -0.00005   0.00002  -0.00004   2.03707
   R32        3.98101   0.00011   0.00037  -0.00033   0.00019   3.98120
   R33        2.91777  -0.00026  -0.00023  -0.00010  -0.00024   2.91753
   R34        2.07252   0.00006   0.00007   0.00000   0.00001   2.07253
   R35        2.07327   0.00006   0.00002  -0.00002   0.00006   2.07333
   R36        2.06820  -0.00003  -0.00001  -0.00002  -0.00003   2.06817
   R37        2.84499  -0.00011  -0.00001  -0.00010  -0.00006   2.84493
   R38        2.07848  -0.00001  -0.00003   0.00003  -0.00002   2.07846
   R39        2.07753   0.00008   0.00007   0.00006   0.00010   2.07762
   R40        2.61655  -0.00028  -0.00008  -0.00004  -0.00013   2.61642
   R41        2.65117   0.00014   0.00012  -0.00008   0.00009   2.65126
   R42        2.67857   0.00035   0.00025   0.00012   0.00029   2.67887
   R43        2.03766  -0.00004  -0.00005   0.00002  -0.00004   2.03762
   R44        2.58505  -0.00005  -0.00011   0.00010  -0.00005   2.58500
   R45        1.91750   0.00000   0.00000  -0.00001   0.00000   1.91750
   R46        2.55770  -0.00047  -0.00009  -0.00021  -0.00020   2.55750
   R47        2.03720   0.00003   0.00002   0.00001   0.00003   2.03722
   R48        3.99289   0.00009   0.00020   0.00002   0.00020   3.99308
   R49        1.84953   0.00003  -0.00006   0.00015   0.00002   1.84955
   R50        1.84807   0.00052   0.00018  -0.00003   0.00017   1.84823
   R51        4.10064  -0.00056   0.00028  -0.00193  -0.00068   4.09996
    A1        1.91581   0.00000  -0.00005   0.00001   0.00001   1.91582
    A2        1.93934   0.00000   0.00005  -0.00002   0.00001   1.93935
    A3        1.95065   0.00007   0.00023  -0.00008   0.00017   1.95082
    A4        1.88640   0.00000  -0.00001  -0.00004   0.00000   1.88640
    A5        1.87944  -0.00003  -0.00014   0.00014  -0.00004   1.87940
    A6        1.89005  -0.00004  -0.00009   0.00000  -0.00016   1.88989
    A7        1.96191   0.00013   0.00066   0.00042   0.00109   1.96300
    A8        1.90992   0.00000  -0.00009  -0.00003  -0.00017   1.90975
    A9        1.91438  -0.00006   0.00001  -0.00028  -0.00021   1.91417
   A10        1.89705  -0.00009  -0.00052   0.00023  -0.00046   1.89659
   A11        1.91989  -0.00003  -0.00007  -0.00041  -0.00033   1.91956
   A12        1.85766   0.00005  -0.00002   0.00005   0.00002   1.85768
   A13        2.29780   0.00001  -0.00002  -0.00005  -0.00003   2.29778
   A14        2.15199   0.00001   0.00017   0.00015   0.00028   2.15226
   A15        1.83132  -0.00002  -0.00008  -0.00008  -0.00015   1.83116
   A16        1.91397   0.00003   0.00009   0.00020   0.00022   1.91419
   A17        2.23481   0.00000  -0.00007  -0.00030  -0.00024   2.23458
   A18        2.13439  -0.00003  -0.00002   0.00011   0.00002   2.13441
   A19        1.91254   0.00007   0.00006  -0.00001   0.00007   1.91261
   A20        2.18318  -0.00002   0.00001  -0.00001   0.00000   2.18317
   A21        2.18742  -0.00005  -0.00007   0.00002  -0.00007   2.18735
   A22        1.90849   0.00020   0.00010   0.00004   0.00013   1.90861
   A23        2.17587  -0.00001   0.00013   0.00011   0.00018   2.17605
   A24        2.19882  -0.00019  -0.00023  -0.00015  -0.00031   2.19852
   A25        1.85844  -0.00027  -0.00017  -0.00015  -0.00027   1.85818
   A26        2.21316   0.00007   0.00010   0.00071   0.00045   2.21362
   A27        2.20983   0.00019  -0.00007  -0.00021  -0.00011   2.20972
   A28        1.93878  -0.00002  -0.00001   0.00003  -0.00001   1.93877
   A29        1.91686   0.00000  -0.00003   0.00005  -0.00004   1.91682
   A30        1.94909   0.00004   0.00021  -0.00020   0.00015   1.94924
   A31        1.88596   0.00000   0.00002  -0.00008  -0.00006   1.88590
   A32        1.88998   0.00000  -0.00003   0.00003   0.00002   1.89000
   A33        1.88111  -0.00002  -0.00018   0.00018  -0.00007   1.88104
   A34        1.95992   0.00047   0.00031   0.00032   0.00033   1.96025
   A35        1.90920  -0.00009  -0.00006   0.00011   0.00007   1.90928
   A36        1.91540  -0.00018  -0.00001  -0.00021  -0.00011   1.91529
   A37        1.90052  -0.00023  -0.00056   0.00035  -0.00036   1.90016
   A38        1.91861  -0.00008   0.00025  -0.00035   0.00011   1.91872
   A39        1.85728   0.00008   0.00006  -0.00024  -0.00007   1.85720
   A40        2.29608  -0.00019  -0.00019   0.00019  -0.00002   2.29606
   A41        2.15361   0.00027   0.00025   0.00001   0.00014   2.15375
   A42        1.83051  -0.00008  -0.00002  -0.00004   0.00000   1.83050
   A43        1.91455   0.00008   0.00014  -0.00003   0.00007   1.91462
   A44        2.23812  -0.00017  -0.00044   0.00024  -0.00029   2.23783
   A45        2.13031   0.00009   0.00029  -0.00025   0.00019   2.13050
   A46        1.91386   0.00012  -0.00007   0.00011  -0.00002   1.91384
   A47        2.18247  -0.00009   0.00007  -0.00028  -0.00006   2.18241
   A48        2.18684  -0.00003   0.00000   0.00017   0.00009   2.18693
   A49        1.90663   0.00029   0.00032  -0.00008   0.00030   1.90693
   A50        2.17483  -0.00004   0.00007   0.00007   0.00009   2.17492
   A51        2.20171  -0.00025  -0.00038   0.00000  -0.00039   2.20132
   A52        1.85922  -0.00041  -0.00038   0.00003  -0.00035   1.85887
   A53        2.19607  -0.00019  -0.00017   0.00015   0.00012   2.19619
   A54        2.22649   0.00060   0.00046   0.00004   0.00027   2.22676
   A55        1.94539   0.00006   0.00007   0.00008   0.00013   1.94552
   A56        1.94703   0.00006   0.00007  -0.00002   0.00002   1.94705
   A57        1.91577   0.00003   0.00012  -0.00015   0.00004   1.91581
   A58        1.89917  -0.00008  -0.00015  -0.00009  -0.00019   1.89898
   A59        1.87925  -0.00006  -0.00019  -0.00006  -0.00018   1.87907
   A60        1.87464  -0.00002   0.00007   0.00026   0.00017   1.87481
   A61        1.97356  -0.00006   0.00006   0.00014   0.00011   1.97366
   A62        1.90751   0.00003   0.00023   0.00023   0.00039   1.90790
   A63        1.91087   0.00007  -0.00011  -0.00018  -0.00023   1.91064
   A64        1.90585  -0.00002   0.00002  -0.00003   0.00001   1.90586
   A65        1.90748  -0.00002  -0.00026  -0.00019  -0.00034   1.90714
   A66        1.85481   0.00001   0.00006   0.00001   0.00006   1.85487
   A67        2.29718   0.00035   0.00059   0.00023   0.00067   2.29785
   A68        2.15435  -0.00040  -0.00060  -0.00036  -0.00074   2.15361
   A69        1.83164   0.00005   0.00001   0.00013   0.00007   1.83171
   A70        1.91247  -0.00012   0.00000  -0.00020  -0.00009   1.91238
   A71        2.23722   0.00020   0.00033   0.00023   0.00045   2.23767
   A72        2.13338  -0.00008  -0.00033  -0.00005  -0.00035   2.13303
   A73        1.91305  -0.00006  -0.00005  -0.00004  -0.00007   1.91298
   A74        2.18546   0.00007   0.00002   0.00020   0.00012   2.18558
   A75        2.18465   0.00000   0.00003  -0.00015  -0.00005   2.18460
   A76        1.90988   0.00007   0.00014  -0.00006   0.00010   1.90999
   A77        2.17559  -0.00005  -0.00016  -0.00030  -0.00030   2.17529
   A78        2.19769  -0.00001   0.00001   0.00037   0.00020   2.19789
   A79        1.85773   0.00007  -0.00010   0.00016  -0.00002   1.85771
   A80        2.16600  -0.00036   0.00069  -0.00103   0.00011   2.16611
   A81        2.25945   0.00030  -0.00059   0.00086  -0.00009   2.25936
   A82        1.93855   0.00002   0.00017  -0.00001   0.00018   1.93873
   A83        2.16492   0.00023   0.00330  -0.00106   0.00279   2.16770
   A84        2.17294  -0.00025  -0.00314   0.00155  -0.00236   2.17059
   A85        1.91587   0.00000  -0.00221  -0.00208  -0.00328   1.91259
   A86        1.83288   0.00036   0.00220   0.00055   0.00224   1.83512
   A87        1.77027  -0.00019   0.01346  -0.00811   0.00882   1.77908
   A88        1.82237  -0.00062  -0.00250   0.00156  -0.00127   1.82111
   A89        1.81489   0.00075  -0.00297   0.01230   0.00399   1.81888
   A90        2.29165  -0.00025  -0.00899  -0.00472  -0.01044   2.28121
    D1        3.12673  -0.00001   0.00003   0.00010   0.00007   3.12680
    D2        1.01717   0.00002   0.00032  -0.00046   0.00005   1.01723
    D3       -1.01464  -0.00001   0.00040  -0.00033   0.00024  -1.01440
    D4        1.04114  -0.00001   0.00003   0.00015   0.00006   1.04120
    D5       -1.06842   0.00002   0.00033  -0.00040   0.00004  -1.06838
    D6       -3.10024   0.00000   0.00041  -0.00028   0.00024  -3.10000
    D7       -1.07236   0.00000  -0.00005   0.00022   0.00014  -1.07223
    D8        3.10126   0.00003   0.00025  -0.00033   0.00012   3.10138
    D9        1.06945   0.00000   0.00033  -0.00021   0.00031   1.06976
   D10       -1.67107  -0.00005  -0.00823   0.00548  -0.00552  -1.67659
   D11        1.39032  -0.00006  -0.00667   0.00599  -0.00367   1.38666
   D12        0.44586  -0.00003  -0.00828   0.00588  -0.00535   0.44051
   D13       -2.77593  -0.00004  -0.00672   0.00639  -0.00350  -2.77943
   D14        2.47341  -0.00004  -0.00865   0.00584  -0.00577   2.46764
   D15       -0.74838  -0.00005  -0.00709   0.00635  -0.00392  -0.75230
   D16        3.06853  -0.00019   0.00118   0.00052   0.00154   3.07007
   D17       -0.07775   0.00009   0.00160   0.00211   0.00267  -0.07508
   D18       -0.00371  -0.00018  -0.00018   0.00007  -0.00008  -0.00379
   D19        3.13319   0.00010   0.00025   0.00166   0.00105   3.13425
   D20       -3.07836   0.00011  -0.00129  -0.00101  -0.00187  -3.08023
   D21        0.07288   0.00002  -0.00156  -0.00049  -0.00184   0.07103
   D22        0.00125   0.00010  -0.00009  -0.00062  -0.00044   0.00081
   D23       -3.13070   0.00001  -0.00036  -0.00010  -0.00041  -3.13112
   D24        0.00485   0.00019   0.00038   0.00049   0.00057   0.00542
   D25       -3.07633   0.00022   0.00216  -0.00563  -0.00077  -3.07710
   D26       -3.13238  -0.00007  -0.00002  -0.00099  -0.00049  -3.13287
   D27        0.06962  -0.00004   0.00177  -0.00711  -0.00182   0.06780
   D28        0.00177   0.00001   0.00033   0.00096   0.00082   0.00260
   D29       -3.13945  -0.00009   0.00014   0.00020   0.00028  -3.13917
   D30        3.13370   0.00010   0.00061   0.00044   0.00079   3.13449
   D31       -0.00752   0.00000   0.00041  -0.00032   0.00025  -0.00727
   D32       -0.00399  -0.00012  -0.00043  -0.00088  -0.00084  -0.00483
   D33        3.07734  -0.00015  -0.00219   0.00527   0.00052   3.07786
   D34        3.13723  -0.00002  -0.00023  -0.00011  -0.00029   3.13694
   D35       -0.06462  -0.00005  -0.00199   0.00604   0.00107  -0.06355
   D36        1.00026   0.00031  -0.00343   0.00650  -0.00004   1.00022
   D37        2.95039  -0.00023  -0.00620   0.00766  -0.00181   2.94859
   D38       -0.91179  -0.00044  -0.00545  -0.00284  -0.00736  -0.91915
   D39       -2.06914   0.00036  -0.00130  -0.00083  -0.00164  -2.07078
   D40       -0.11901  -0.00018  -0.00407   0.00033  -0.00341  -0.12242
   D41        2.30199  -0.00039  -0.00332  -0.01017  -0.00896   2.29303
   D42       -1.05256   0.00004   0.00069  -0.00013   0.00056  -1.05201
   D43        1.05957   0.00000   0.00013   0.00060   0.00038   1.05995
   D44        3.09110  -0.00006   0.00017   0.00025   0.00027   3.09137
   D45       -3.13794   0.00005   0.00069  -0.00008   0.00067  -3.13727
   D46       -1.02580   0.00001   0.00013   0.00065   0.00049  -1.02532
   D47        1.00572  -0.00005   0.00017   0.00030   0.00038   1.00610
   D48        1.05937   0.00005   0.00079  -0.00021   0.00068   1.06006
   D49       -3.11168   0.00001   0.00024   0.00051   0.00050  -3.11117
   D50       -1.08015  -0.00005   0.00027   0.00017   0.00039  -1.07976
   D51        1.52843   0.00005   0.01098  -0.01199   0.00503   1.53346
   D52       -1.51708  -0.00003   0.01028  -0.01447   0.00312  -1.51396
   D53       -0.58869   0.00001   0.01125  -0.01258   0.00497  -0.58372
   D54        2.64898  -0.00007   0.01055  -0.01506   0.00306   2.65204
   D55       -2.61705   0.00009   0.01136  -0.01229   0.00520  -2.61185
   D56        0.62062   0.00001   0.01066  -0.01477   0.00329   0.62391
   D57       -3.05438  -0.00017  -0.00041  -0.00140  -0.00105  -3.05544
   D58        0.06576  -0.00014  -0.00106  -0.00342  -0.00276   0.06300
   D59        0.00424  -0.00008   0.00020   0.00074   0.00060   0.00484
   D60        3.12438  -0.00005  -0.00044  -0.00129  -0.00110   3.12328
   D61        3.06453   0.00011   0.00034   0.00177   0.00118   3.06571
   D62       -0.08073   0.00009   0.00042   0.00300   0.00190  -0.07883
   D63       -0.00272   0.00005  -0.00018  -0.00016  -0.00029  -0.00302
   D64        3.13521   0.00004  -0.00011   0.00107   0.00043   3.13564
   D65       -0.00426   0.00008  -0.00014  -0.00105  -0.00069  -0.00495
   D66        3.08393   0.00012  -0.00150   0.00332   0.00011   3.08403
   D67       -3.12597   0.00005   0.00047   0.00082   0.00089  -3.12508
   D68       -0.03778   0.00009  -0.00089   0.00519   0.00169  -0.03609
   D69        0.00014  -0.00001   0.00010  -0.00050  -0.00013   0.00001
   D70       -3.13514  -0.00007  -0.00077   0.00096  -0.00027  -3.13541
   D71       -3.13778   0.00001   0.00002  -0.00173  -0.00085  -3.13864
   D72        0.01012  -0.00005  -0.00085  -0.00027  -0.00099   0.00913
   D73        0.00247  -0.00004   0.00003   0.00094   0.00049   0.00297
   D74       -3.08449  -0.00005   0.00144  -0.00354  -0.00031  -3.08481
   D75        3.13763   0.00002   0.00091  -0.00055   0.00064   3.13827
   D76        0.05067   0.00001   0.00233  -0.00502  -0.00017   0.05049
   D77       -0.71118  -0.00005  -0.00629   0.01309   0.00035  -0.71084
   D78       -2.66817  -0.00015  -0.00671   0.01258  -0.00020  -2.66837
   D79        1.17114   0.00007   0.00660   0.00880   0.01087   1.18202
   D80        2.36580  -0.00004  -0.00797   0.01838   0.00129   2.36709
   D81        0.40882  -0.00014  -0.00839   0.01787   0.00074   0.40956
   D82       -2.03506   0.00008   0.00493   0.01408   0.01182  -2.02324
   D83       -1.05531  -0.00001  -0.00049   0.00002  -0.00044  -1.05575
   D84        3.10105   0.00003  -0.00072  -0.00020  -0.00081   3.10024
   D85        1.07603  -0.00003  -0.00086  -0.00025  -0.00097   1.07506
   D86        1.07162  -0.00003  -0.00059  -0.00005  -0.00057   1.07104
   D87       -1.05520   0.00001  -0.00082  -0.00028  -0.00094  -1.05614
   D88       -3.08023  -0.00005  -0.00095  -0.00033  -0.00111  -3.08133
   D89       -3.13580   0.00000  -0.00038   0.00015  -0.00032  -3.13612
   D90        1.02057   0.00005  -0.00061  -0.00007  -0.00069   1.01988
   D91       -1.00446  -0.00002  -0.00074  -0.00012  -0.00085  -1.00531
   D92       -0.12791   0.00017   0.00636   0.01076   0.01169  -0.11622
   D93        3.02089   0.00018   0.00502   0.01000   0.00994   3.03084
   D94        1.99984   0.00015   0.00671   0.01113   0.01228   2.01211
   D95       -1.13454   0.00017   0.00537   0.01038   0.01053  -1.12401
   D96       -2.26115   0.00014   0.00665   0.01103   0.01216  -2.24899
   D97        0.88765   0.00015   0.00530   0.01027   0.01041   0.89807
   D98       -3.13583   0.00010  -0.00105  -0.00041  -0.00132  -3.13714
   D99        0.02187  -0.00010  -0.00279   0.00084  -0.00238   0.01949
   D100      -0.00046   0.00008   0.00012   0.00025   0.00019  -0.00027
   D101      -3.12596  -0.00011  -0.00162   0.00149  -0.00087  -3.12682
   D102       3.13676  -0.00007   0.00094   0.00048   0.00124   3.13800
   D103      -0.01250   0.00002   0.00074   0.00170   0.00162  -0.01088
   D104       0.00075  -0.00006  -0.00010  -0.00011  -0.00012   0.00063
   D105       3.13468   0.00003  -0.00030   0.00111   0.00026   3.13494
   D106       0.00002  -0.00007  -0.00009  -0.00030  -0.00020  -0.00018
   D107       3.13947  -0.00012   0.00070  -0.00085   0.00034   3.13981
   D108       3.12665   0.00011   0.00153  -0.00145   0.00079   3.12744
   D109      -0.01708   0.00006   0.00231  -0.00201   0.00133  -0.01575
   D110      -0.00077   0.00002   0.00005  -0.00007  -0.00001  -0.00078
   D111       3.13521   0.00008  -0.00027   0.00082   0.00010   3.13532
   D112      -3.13470  -0.00007   0.00024  -0.00130  -0.00038  -3.13509
   D113       0.00128  -0.00001  -0.00007  -0.00040  -0.00027   0.00101
   D114       0.00046   0.00003   0.00002   0.00022   0.00013   0.00058
   D115      -3.13884   0.00008  -0.00080   0.00083  -0.00045  -3.13929
   D116      -3.13544  -0.00003   0.00034  -0.00068   0.00001  -3.13542
   D117       0.00845   0.00002  -0.00048  -0.00008  -0.00056   0.00789
   D118      -1.10737   0.00017  -0.00157   0.00714   0.00202  -1.10535
   D119       0.90854   0.00006  -0.00422   0.00570  -0.00125   0.90729
   D120       3.07127   0.00026  -0.01690   0.02314  -0.00571   3.06556
   D121       2.03157   0.00011  -0.00060   0.00644   0.00269   2.03426
   D122      -2.23572   0.00000  -0.00325   0.00500  -0.00058  -2.23629
   D123      -0.07298   0.00021  -0.01593   0.02244  -0.00504  -0.07803
   D124      -0.64168   0.00006  -0.01286   0.01275  -0.00661  -0.64829
   D125      -2.63054  -0.00012  -0.01420   0.01386  -0.00763  -2.63818
   D126       1.48710   0.00019  -0.00193   0.00046  -0.00121   1.48589
   D127       2.63602   0.00008  -0.01671   0.00795  -0.01286   2.62316
   D128       0.64715  -0.00010  -0.01806   0.00906  -0.01389   0.63326
   D129      -1.51839   0.00020  -0.00578  -0.00434  -0.00747  -1.52585
         Item               Value     Threshold  Converged?
 Maximum Force            0.000732     0.000450     NO 
 RMS     Force            0.000164     0.000300     YES
 Maximum Displacement     0.058609     0.001800     NO 
 RMS     Displacement     0.009424     0.001200     NO 
 Predicted change in Energy=-1.588892D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384212   -2.648133    3.075850
      2          6           0       -3.238334   -3.197779    1.629102
      3          6           0       -2.003826   -2.685653    0.941788
      4          6           0       -1.807282   -1.627181    0.073633
      5          7           0       -0.722175   -3.210792    1.167177
      6          6           0        0.199023   -2.490119    0.460200
      7          7           0       -0.430448   -1.503882   -0.222583
      8          6           0       -2.046015    4.208496    2.700645
      9          6           0       -2.100440    4.436669    1.164359
     10          6           0       -1.114768    3.575974    0.424174
     11          6           0       -1.214927    2.291752   -0.079219
     12          7           0        0.218953    3.948709    0.197871
     13          6           0        0.885176    2.924092   -0.412399
     14          7           0        0.034327    1.884679   -0.597234
     15          6           0        5.226604    0.279539    2.435484
     16          6           0        5.669771   -0.247639    1.053718
     17          6           0        4.547035   -0.294017    0.051837
     18          6           0        3.187530   -0.066426    0.181955
     19          7           0        4.732556   -0.613822   -1.301560
     20          6           0        3.529232   -0.576846   -1.951067
     21          7           0        2.553928   -0.244524   -1.073596
     22          1           0       -4.302872   -3.035971    3.528543
     23          1           0       -3.439410   -1.553401    3.078684
     24          1           0       -2.544541   -2.952066    3.713278
     25          1           0       -4.114256   -2.907138    1.039016
     26          1           0       -3.228106   -4.295810    1.650003
     27          1           0       -2.548624   -0.966737   -0.347448
     28          1           0       -0.514667   -4.009020    1.757749
     29          1           0        1.258726   -2.686395    0.455527
     30          1           0       -2.278282    3.167379    2.953136
     31          1           0       -2.781087    4.850455    3.197809
     32          1           0       -1.058036    4.450180    3.111539
     33          1           0       -3.109144    4.214552    0.799108
     34          1           0       -1.915402    5.495561    0.939921
     35          1           0       -2.075603    1.643048   -0.084909
     36          1           0        0.623873    4.844746    0.447930
     37          1           0        1.926073    2.950701   -0.691418
     38          1           0        4.835109    1.301821    2.368411
     39          1           0        4.460268   -0.363804    2.885590
     40          1           0        6.082499    0.295802    3.117357
     41          1           0        6.094344   -1.255801    1.168055
     42          1           0        6.479304    0.385081    0.662477
     43          1           0        2.640590    0.218003    1.066604
     44          1           0        5.623869   -0.832467   -1.734417
     45          1           0        3.393478   -0.778068   -3.001437
     46          8           0       -0.687847   -0.107636   -3.223911
     47          1           0       -1.031687   -0.936442   -3.614792
     48          1           0       -0.849223    0.653956   -3.815945
     49         42           0        0.478647   -0.013045   -1.397020
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554500   0.000000
     3  C    2.541868   1.502892   0.000000
     4  C    3.541519   2.633282   1.382999   0.000000
     5  N    3.323561   2.558242   1.403282   2.209325   0.000000
     6  C    4.439163   3.698992   2.263340   2.217962   1.366672
     7  N    4.573149   3.765933   2.286452   1.413725   2.220379
     8  C    6.996063   7.577779   7.115100   6.404163   7.690897
     9  C    7.449582   7.732760   7.126454   6.168136   7.770668
    10  C    7.135914   7.200355   6.345575   5.260730   6.838594
    11  C    6.250017   6.094874   5.141924   3.966395   5.663417
    12  N    8.048843   8.066818   7.036258   5.933938   7.285858
    13  C    7.838701   7.658222   6.453634   5.310334   6.535705
    14  N    6.761977   6.441915   5.235513   4.021784   5.445114
    15  C    9.117427   9.186793   7.956294   7.660905   7.012772
    16  C    9.582588   9.401528   8.052362   7.666161   7.046284
    17  C    8.808586   8.457634   7.030343   6.492699   6.125041
    18  C    7.630703   7.293239   5.864118   5.234103   5.113071
    19  N    9.443626   8.876976   7.396211   6.759255   6.526332
    20  C    8.795216   8.092395   6.590175   5.803533   5.893689
    21  N    7.632610   7.041065   5.549235   4.716781   4.955064
    22  H    1.095119   2.183414   3.478453   4.488770   4.292785
    23  H    1.096126   2.201295   2.812334   3.420470   3.712704
    24  H    1.097149   2.210320   2.836284   3.942827   3.141749
    25  H    2.179161   1.095405   2.124247   2.809339   3.408056
    26  H    2.184548   1.098278   2.143136   3.409584   2.773099
    27  H    3.904391   3.059411   2.216666   1.078464   3.265852
    28  H    3.438560   2.844825   2.152833   3.190651   1.014398
    29  H    5.331457   4.675718   3.298590   3.266218   2.169195
    30  H    5.921007   6.571911   6.195066   5.612592   6.803836
    31  H    7.523792   8.212428   7.904852   7.257309   8.564244
    32  H    7.469833   8.089660   7.518142   6.835537   7.910994
    33  H    7.235721   7.459774   6.989630   6.028848   7.808254
    34  H    8.546305   8.820390   8.181692   7.176043   8.790677
    35  H    5.487903   5.265300   4.449372   3.285047   5.192230
    36  H    8.894602   8.999668   7.990971   6.923616   8.198832
    37  H    8.587105   8.358213   7.062575   5.956530   6.959280
    38  H    9.146576   9.272188   8.044019   7.613568   7.258791
    39  H    8.172528   8.299316   7.138198   6.984655   6.157596
    40  H    9.913984  10.064688   8.888803   8.672413   7.899556
    41  H    9.768382   9.543727   8.226545   7.985698   7.091327
    42  H   10.597816  10.402103   9.026125   8.547716   8.065130
    43  H    6.967785   6.822442   5.478813   4.916732   4.803637
    44  H   10.372118   9.769678   8.293257   7.689123   7.372106
    45  H    9.293419   8.442620   6.951172   6.101225   6.343035
    46  O    7.308317   6.293307   5.072576   3.799467   5.377027
    47  H    7.295817   6.122202   4.976667   3.831859   5.304309
    48  H    8.051509   7.084649   5.926392   4.609803   6.307450
    49  Mo   6.470852   5.754641   4.333074   3.161286   4.271143
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354656   0.000000
     8  C    7.411561   6.617142   0.000000
     9  C    7.332378   6.324763   1.554091   0.000000
    10  C    6.206838   5.166384   2.539611   1.503403   0.000000
    11  C    5.015628   3.878504   3.477392   2.632734   1.382991
    12  N    6.444201   5.507200   3.385476   2.559647   1.403195
    13  C    5.526836   4.623186   4.464596   3.699725   2.263754
    14  N    4.503793   3.440745   4.539157   3.764717   2.285644
    15  C    6.070364   6.499857   8.270308   8.519569   7.424611
    16  C    5.942227   6.357654   9.061063   9.073652   7.813214
    17  C    4.888234   5.129758   8.411725   8.234441   6.868150
    18  C    3.857834   3.914039   7.211709   7.014671   5.642297
    19  N    5.213177   5.349113   9.231545   8.847489   7.397550
    20  C    4.534877   4.418837   8.696051   8.156864   6.667415
    21  N    3.597333   3.349135   7.431942   6.970306   5.504439
    22  H    5.475376   5.604811   7.632897   8.141279   7.969877
    23  H    4.579530   4.467065   5.940027   6.429496   6.225823
    24  H    4.280544   4.696555   7.248972   7.828640   7.448339
    25  H    4.371877   4.138985   7.594134   7.615948   7.169777
    26  H    4.052328   4.373595   8.650110   8.818371   8.242199
    27  H    3.243849   2.188786   6.027149   5.628786   4.825720
    28  H    2.121331   3.194453   8.411994   8.613736   7.724680
    29  H    1.077736   2.170595   7.968776   7.907242   6.697143
    30  H    6.660260   5.943094   1.096186   2.200556   2.813603
    31  H    8.382099   7.589610   1.095269   2.183899   3.477639
    32  H    7.535088   6.852816   1.096973   2.208687   2.826550
    33  H    7.484080   6.396855   2.178560   1.095549   2.127415
    34  H    8.274782   7.249048   2.184890   1.098118   2.142854
    35  H    4.749120   3.553682   3.787044   3.060327   2.217785
    36  H    7.347169   6.470414   3.550752   2.846346   2.152491
    37  H    5.823354   5.061255   5.372674   4.675984   3.298822
    38  H    6.285966   6.504715   7.477233   7.705768   6.659795
    39  H    5.344337   5.905898   7.954360   8.309637   7.256820
    40  H    7.031154   7.537410   9.030812   9.376645   8.355442
    41  H    6.064603   6.675952   9.923347   9.977911   8.710379
    42  H    6.910110   7.217769   9.563143   9.501541   8.240663
    43  H    3.696335   3.749422   6.368547   6.346973   5.078523
    44  H    6.082196   6.276241  10.193537   9.789364   8.336852
    45  H    5.011845   4.782389   9.325644   8.644679   7.142602
    46  O    4.476097   3.320200   7.454795   6.473256   5.201900
    47  H    4.531459   3.491497   8.208774   7.269995   6.056570
    48  H    5.410124   4.212349   7.518843   6.377922   5.156288
    49  Mo   3.108593   2.104364   6.402044   5.745633   4.328599
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208687   0.000000
    13  C    2.218399   1.366061   0.000000
    14  N    1.412332   2.219572   1.355908   0.000000
    15  C    7.201809   6.598960   5.826842   6.223631   0.000000
    16  C    7.425033   6.932043   5.924671   6.247452   1.543888
    17  C    6.316928   6.062536   4.897035   5.052974   2.544121
    18  C    5.001084   4.993396   3.820639   3.789015   3.058742
    19  N    6.731198   6.590721   5.301865   5.367676   3.873974
    20  C    5.851471   6.004709   4.649204   4.484009   4.780825
    21  N    4.650350   4.965072   3.641709   3.332990   4.442012
    22  H    7.136945   8.962479   8.830018   7.748944  10.148807
    23  H    5.450310   7.208046   7.137062   6.115523   8.881057
    24  H    6.606703   8.222875   7.956972   6.973175   8.512738
    25  H    6.056816   8.153948   7.816916   6.545958   9.967783
    26  H    7.102047   9.053342   8.561517   7.341116   9.645357
    27  H    3.531069   5.667316   5.189774   3.855465   8.351771
    28  H    6.600344   8.142289   7.398455   6.370481   7.198142
    29  H    5.584519   6.721021   5.689499   4.847905   5.334890
    30  H    3.330560   3.799756   4.625309   4.427031   8.057971
    31  H    4.442829   4.337397   5.494175   5.578954   9.251892
    32  H    3.855433   3.220502   4.303854   4.640048   7.572845
    33  H    2.838429   3.392402   4.368940   4.154454   9.361984
    34  H    3.434196   2.738405   4.035401   4.382095   8.969495
    35  H    1.077781   3.265123   3.242613   2.184644   7.844346
    36  H    3.190118   1.014580   2.120698   3.194046   6.780606
    37  H    3.267244   2.168206   1.077973   2.173471   5.273151
    38  H    6.601045   5.746839   5.095747   5.672943   1.096735
    39  H    6.931804   6.618939   5.870969   6.064214   1.097158
    40  H    8.213059   7.499886   6.810231   7.273452   1.094428
    41  H    8.219870   7.908754   6.863291   7.050012   2.171777
    42  H    7.961577   7.218539   6.236683   6.735978   2.173465
    43  H    4.525302   4.531798   3.548499   3.512659   2.926617
    44  H    7.698672   7.470375   6.189885   6.318153   4.333872
    45  H    6.261034   6.531125   5.167270   4.914703   5.834294
    46  O    3.990484   5.383755   4.423841   3.374950   8.195083
    47  H    4.791146   6.321803   5.369674   4.266235   8.789234
    48  H    4.096246   5.301615   4.443622   3.557448   8.725607
    49  Mo   3.149107   4.278622   3.124342   2.106759   6.108746
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505474   0.000000
    18  C    2.637106   1.384551   0.000000
    19  N    2.561210   1.402989   2.210784   0.000000
    20  C    3.703919   2.264407   2.219701   1.367923   0.000000
    21  N    3.772791   2.289437   1.417596   2.221434   1.353370
    22  H   10.646744   9.895789   8.724906  10.527852   9.869918
    23  H    9.422456   8.633143   7.383663   9.319355   8.649510
    24  H    9.047768   8.412004   7.324875   9.141779   8.638124
    25  H   10.139050   9.100598   7.881642   9.434176   8.531926
    26  H    9.793644   8.889392   7.823250   9.254237   8.512345
    27  H    8.367938   7.138653   5.830463   7.351902   6.297932
    28  H    7.272614   6.506320   5.633244   6.958455   6.472113
    29  H    5.075695   4.086491   3.264869   4.410262   3.923912
    30  H    8.856731   8.184360   6.929072   9.030602   8.473350
    31  H   10.099737   9.490211   8.300330  10.322668   9.787065
    32  H    8.459759   7.955250   6.856166   8.868513   8.481981
    33  H    9.851159   8.916428   7.639094   9.445543   8.636493
    34  H    9.514839   8.721869   7.586180   9.302911   8.653091
    35  H    8.053694   6.901468   5.540225   7.274939   6.310678
    36  H    7.194474   6.477266   5.546412   7.052514   6.602269
    37  H    5.223998   4.236751   3.384835   4.577602   4.074361
    38  H    2.196794   2.827756   3.060589   4.141123   4.888005
    39  H    2.198215   2.835940   3.002988   4.203437   4.930057
    40  H    2.173541   3.478929   4.138676   4.709203   5.741916
    41  H    1.099875   2.136618   3.291895   2.892335   4.095082
    42  H    1.099431   2.137223   3.357162   2.811828   4.056950
    43  H    3.064789   2.219561   1.078261   3.267485   3.244658
    44  H    2.849179   2.154113   3.192968   1.014696   2.121269
    45  H    4.680507   3.299618   3.268460   2.170181   1.078052
    46  O    7.664008   6.178127   5.159474   5.773424   4.429904
    47  H    8.196278   6.706640   5.742300   6.219455   4.868190
    48  H    8.186805   6.706563   5.726913   6.251852   4.915640
    49  Mo   5.745339   4.327807   3.135930   4.297184   3.151335
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.717085   0.000000
    23  H    7.407745   1.773684   0.000000
    24  H    7.499288   1.769999   1.777572   0.000000
    25  H    7.484472   2.499983   2.539343   3.101242   0.000000
    26  H    7.567220   2.504242   3.099449   2.555389   1.756980
    27  H    5.204318   4.731006   3.588322   4.520071   2.852830
    28  H    5.621763   4.293371   4.040923   3.010255   3.832462
    29  H    3.158876   6.363726   5.498828   5.014814   5.409078
    30  H    7.155831   6.550696   4.863101   6.172221   6.628304
    31  H    8.524441   8.038714   6.438707   7.823106   8.161983
    32  H    7.252716   8.169781   6.458716   7.573970   8.232008
    33  H    7.447199   7.838679   6.210864   7.757034   7.196268
    34  H    7.548360   9.229735   7.522285   8.913457   8.686203
    35  H    5.096371   6.317514   4.699529   5.980066   5.111116
    36  H    5.651622   9.791256   8.022931   9.027271   9.104447
    37  H    3.278677   9.614992   7.955440   8.615706   8.590358
    38  H    4.409352  10.181604   8.782053   8.623425   9.978666
    39  H    4.395852   9.184035   7.991079   7.513422   9.132406
    40  H    5.505166  10.914473   9.699887   9.237401  10.888165
    41  H    4.310710  10.809395   9.727874   9.164377  10.342103
    42  H    4.338079  11.669330  10.391182  10.093251  11.099730
    43  H    2.191323   8.053642   6.644752   6.628710   7.442795
    44  H    3.194824  11.449645  10.287309  10.044550  10.335728
    45  H    2.169351  10.342754   9.179182   9.223542   8.787734
    46  O    3.892519   8.199950   7.027378   7.724162   6.144106
    47  H    4.448940   8.132398   7.140055   7.749327   5.919780
    48  H    4.461971   8.915422   7.688784   8.518609   6.849269
    49  Mo   2.113050   7.500811   6.144574   6.625153   5.950194
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.941349   0.000000
    28  H    2.730679   4.221886   0.000000
    29  H    4.914127   4.254164   2.567108   0.000000
    30  H    7.635412   5.296968   7.485987   7.281150   0.000000
    31  H    9.287071   6.816349   9.257468   8.980217   1.773533
    32  H    9.128945   6.597684   8.584058   7.959427   1.777546
    33  H    8.553621   5.336154   8.676258   8.174314   2.535102
    34  H    9.904461   6.619636   9.641989   8.789433   3.099217
    35  H    6.293506   2.665269   6.146364   5.491257   3.405052
    36  H    9.991621   6.668636   9.022254   7.557856   4.184749
    37  H    9.195637   5.957143   7.771315   5.791173   5.568333
    38  H    9.842003   8.187904   7.562939   5.688191   7.377164
    39  H    8.723442   7.742134   6.269737   4.642145   7.608014
    40  H   10.484435   9.385903   7.993911   6.264792   8.841696
    41  H    9.817434   8.779591   7.183800   5.092887   9.635969
    42  H   10.822188   9.184272   8.332069   6.060630   9.470144
    43  H    7.426739   5.507367   5.319872   3.273910   6.037642
    44  H   10.089921   8.290438   7.743858   5.223732  10.020774
    45  H    8.823592   6.510594   6.954315   4.488817   9.120984
    46  O    6.910048   3.531938   6.329908   4.896673   7.170155
    47  H    6.620247   3.602436   6.210656   4.987567   7.844299
    48  H    7.748281   4.188685   7.274706   5.817806   7.360704
    49  Mo   6.431675   3.342978   5.187201   3.344735   6.053066
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771036   0.000000
    33  H    2.503150   3.099985   0.000000
    34  H    2.502724   2.558090   1.756653   0.000000
    35  H    4.643425   4.374095   2.909008   3.989711   0.000000
    36  H    4.376713   3.174793   3.802090   2.667121   4.221606
    37  H    6.394725   5.061208   5.401149   4.888202   4.253378
    38  H    8.443171   6.722615   8.605689   8.074493   7.341196
    39  H    8.928784   7.326470   9.089046   8.875075   7.454457
    40  H    9.965665   8.261121  10.257543   9.784945   8.867029
    41  H   10.962642   9.353709  10.712847  10.478023   8.759069
    42  H   10.588783   8.906988  10.325787   9.831840   8.679142
    43  H    7.442864   5.981046   7.007382   6.973215   5.059566
    44  H   11.281211   9.799872  10.399840  10.199835   8.254146
    45  H   10.403661   9.193423   9.036287   9.114655   6.654231
    46  O    8.378711   7.813364   6.381902   7.088032   3.852804
    47  H    9.108243   8.617419   7.094440   7.930764   4.494842
    48  H    8.398538   7.902212   6.251704   6.869944   4.050055
    49  Mo   7.442576   6.527547   5.963874   6.444959   3.314886
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565394   0.000000
    38  H    5.828814   4.532532   0.000000
    39  H    6.912966   5.495732   1.783897   0.000000
    40  H    7.590476   6.231463   1.768891   1.766473   0.000000
    41  H    8.225649   6.206994   3.093211   2.532941   2.491463
    42  H    7.363472   5.398829   2.540473   3.095088   2.488345
    43  H    5.084944   3.326983   2.772234   2.637885   4.007291
    44  H    7.873585   5.392022   4.691537   4.787283   5.002303
    45  H    7.154361   4.625276   5.936287   5.997228   6.769318
    46  O    6.303103   4.753895   7.985217   7.993417   9.285043
    47  H    7.257322   5.692480   8.673398   8.529036   9.871772
    48  H    6.157383   4.768644   8.424822   8.610290   9.810592
    49  Mo   5.198371   3.372937   5.906446   5.858079   7.202648
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759629   0.000000
    43  H    3.756436   3.863543   0.000000
    44  H    2.970673   2.821222   4.224827   0.000000
    45  H    4.990749   4.929453   4.255344   2.565725   0.000000
    46  O    8.161236   8.167916   5.439950   6.525469   4.142003
    47  H    8.588244   8.743937   6.060843   6.916867   4.470277
    48  H    8.757885   8.592780   6.017319   6.960110   4.551332
    49  Mo   6.297627   6.356722   3.285852   5.220977   3.414038
                   46         47         48         49
    46  O    0.000000
    47  H    0.978740   0.000000
    48  H    0.978043   1.613419   0.000000
    49  Mo   2.169606   2.837655   2.838896   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.447311   -2.798050    2.208866
      2          6           0       -4.002475   -3.349136    0.825068
      3          6           0       -2.651685   -2.837360    0.410179
      4          6           0       -2.278240   -1.779721   -0.398910
      5          7           0       -1.445328   -3.361899    0.898816
      6          6           0       -0.396847   -2.641686    0.399044
      7          7           0       -0.869913   -1.656329   -0.401189
      8          6           0       -3.060725    4.058575    2.114121
      9          6           0       -2.793129    4.285158    0.600103
     10          6           0       -1.674553    3.423989    0.083000
     11          6           0       -1.667289    2.139223   -0.428847
     12          7           0       -0.323005    3.796876    0.139825
     13          6           0        0.456045    2.771825   -0.316768
     14          7           0       -0.337372    1.731980   -0.674114
     15          6           0        4.107173    0.131440    3.377785
     16          6           0        4.829171   -0.397026    2.119598
     17          6           0        3.940426   -0.444753    0.905388
     18          6           0        2.583709   -0.217419    0.748477
     19          7           0        4.404520   -0.765891   -0.379083
     20          6           0        3.363369   -0.729927   -1.265608
     21          7           0        2.226298   -0.396987   -0.611520
     22          1           0       -5.440229   -3.185689    2.460137
     23          1           0       -4.501958   -1.703332    2.198948
     24          1           0       -3.759254   -3.101088    3.007917
     25          1           0       -4.735870   -3.059352    0.064759
     26          1           0       -3.996764   -4.447142    0.848810
     27          1           0       -2.915343   -1.119922   -0.966229
     28          1           0       -1.365677   -4.159462    1.520548
     29          1           0        0.640479   -2.837662    0.615989
     30          1           0       -3.340530    3.017651    2.313644
     31          1           0       -3.883459    4.700831    2.446129
     32          1           0       -2.180357    4.300964    2.722027
     33          1           0       -3.703297    4.062378    0.032485
     34          1           0       -2.565371    5.343873    0.418133
     35          1           0       -2.507756    1.490267   -0.613464
     36          1           0        0.020705    4.693285    0.467981
     37          1           0        1.532259    2.798448   -0.372283
     38          1           0        3.738250    1.153540    3.229346
     39          1           0        3.263778   -0.511662    3.658609
     40          1           0        4.801793    0.148647    4.223349
     41          1           0        5.220572   -1.404948    2.321152
     42          1           0        5.702518    0.235525    1.905375
     43          1           0        1.864060    0.067758    1.499095
     44          1           0        5.366592   -0.984723   -0.616021
     45          1           0        3.449980   -0.932263   -2.320954
     46          8           0       -0.494935   -0.263233   -3.391574
     47          1           0       -0.749507   -1.092538   -3.844762
     48          1           0       -0.529164    0.497706   -4.005063
     49         42           0        0.264305   -0.166435   -1.361457
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1860520      0.1511245      0.1177158
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.8246778613 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12980 LenP2D=   51049.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000218    0.000994    0.000850 Ang=   0.15 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92559253     A.U. after   15 cycles
            NFock= 15  Conv=0.89D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12980 LenP2D=   51049.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000058565    0.000086628    0.000159855
      3        6          -0.000094202   -0.000045408    0.000308546
      4        6          -0.000176654   -0.000191054   -0.000413061
      5        7           0.000280309    0.000180358   -0.000282032
      6        6          -0.000406172   -0.000660072    0.000450872
      7        7           0.000108873    0.000357792   -0.000311236
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000054069   -0.000031561   -0.000023584
     10        6           0.000089626    0.000336883    0.000157865
     11        6          -0.000333574   -0.000044294   -0.000060907
     12        7           0.000148473   -0.000300350   -0.000287102
     13        6          -0.000268000    0.000602510    0.000602491
     14        7           0.001144671   -0.000419588   -0.000328294
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000105683    0.000001861    0.000083229
     17        6          -0.000535852   -0.000066832    0.000395956
     18        6           0.000399703    0.000501118    0.000259909
     19        7           0.000180757   -0.000127195   -0.000144796
     20        6          -0.000173733    0.000286127    0.000388546
     21        7           0.000283979    0.000154055   -0.000733297
     22        1           0.000026140    0.000003387   -0.000010994
     23        1          -0.000001546    0.000045682    0.000010063
     24        1          -0.000017777    0.000033223    0.000023956
     25        1           0.000024857    0.000090496   -0.000039318
     26        1           0.000000716   -0.000014676   -0.000015210
     27        1           0.000089521    0.000026752    0.000112614
     28        1           0.000021350    0.000016047    0.000034309
     29        1          -0.000009070    0.000060847   -0.000032876
     30        1          -0.000013697   -0.000054203    0.000003680
     31        1           0.000042845   -0.000023867   -0.000016555
     32        1          -0.000006681    0.000004839    0.000020397
     33        1          -0.000008950   -0.000089291   -0.000034452
     34        1          -0.000031357   -0.000002751    0.000033589
     35        1           0.000007308    0.000039356    0.000185866
     36        1           0.000002049   -0.000025492    0.000085244
     37        1          -0.000069239   -0.000054545   -0.000087985
     38        1          -0.000035652    0.000070142    0.000044891
     39        1          -0.000062017    0.000030654    0.000036255
     40        1          -0.000034949    0.000040124    0.000004461
     41        1           0.000043634    0.000020518   -0.000117030
     42        1          -0.000040609    0.000146929   -0.000016072
     43        1          -0.000103491   -0.000210555   -0.000038190
     44        1          -0.000022745   -0.000066404   -0.000002658
     45        1          -0.000011278   -0.000067199   -0.000013991
     46        8           0.000305093   -0.000838986    0.000504237
     47        1          -0.000116558    0.000052092   -0.000019692
     48        1           0.000115422    0.000343391   -0.000276883
     49       42          -0.000964141    0.000085403   -0.000311327
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001144671 RMS     0.000246615

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000674362 RMS     0.000142571
 Search for a local minimum.
 Step number  21 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
 DE= -2.36D-05 DEPred=-1.59D-05 R= 1.48D+00
 TightC=F SS=  1.41D+00  RLast= 4.80D-02 DXNew= 3.0514D+00 1.4408D-01
 Trust test= 1.48D+00 RLast= 4.80D-02 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00053   0.00229   0.00230   0.00230   0.00243
     Eigenvalues ---    0.00347   0.00482   0.00538   0.00605   0.00716
     Eigenvalues ---    0.00762   0.01253   0.01382   0.01398   0.01412
     Eigenvalues ---    0.01540   0.01604   0.01713   0.01850   0.01868
     Eigenvalues ---    0.01877   0.01893   0.02015   0.02090   0.02154
     Eigenvalues ---    0.02175   0.02252   0.02327   0.02422   0.02815
     Eigenvalues ---    0.03100   0.03496   0.04010   0.04063   0.04168
     Eigenvalues ---    0.04431   0.05195   0.05306   0.05341   0.05353
     Eigenvalues ---    0.05363   0.05366   0.05556   0.05561   0.05578
     Eigenvalues ---    0.05727   0.09313   0.09384   0.09476   0.09562
     Eigenvalues ---    0.12710   0.12836   0.12910   0.13263   0.13433
     Eigenvalues ---    0.14408   0.14566   0.15153   0.15857   0.15930
     Eigenvalues ---    0.15963   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16005   0.16010   0.16015   0.16027   0.16033
     Eigenvalues ---    0.16082   0.16125   0.18646   0.20105   0.21419
     Eigenvalues ---    0.21971   0.22767   0.22801   0.23197   0.23252
     Eigenvalues ---    0.23749   0.23890   0.24440   0.24924   0.25163
     Eigenvalues ---    0.26039   0.27382   0.27464   0.28029   0.31836
     Eigenvalues ---    0.32140   0.32173   0.33718   0.33720   0.33763
     Eigenvalues ---    0.33786   0.33842   0.33915   0.34021   0.34033
     Eigenvalues ---    0.34094   0.34107   0.34130   0.34206   0.34241
     Eigenvalues ---    0.34264   0.34394   0.35757   0.36071   0.36196
     Eigenvalues ---    0.36323   0.36365   0.36393   0.39142   0.39446
     Eigenvalues ---    0.40285   0.42716   0.42838   0.43063   0.45253
     Eigenvalues ---    0.45375   0.45424   0.45498   0.45571   0.45586
     Eigenvalues ---    0.49326   0.49778   0.50448   0.53086   0.54250
     Eigenvalues ---    0.54394   0.54867   0.591991000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-2.27256660D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    3.93711   -0.47463   -6.37494    3.85556    0.05690
 Iteration  1 RMS(Cart)=  0.06668654 RMS(Int)=  0.00190339
 Iteration  2 RMS(Cart)=  0.00269637 RMS(Int)=  0.00082808
 New curvilinear step failed, DQL= 3.76D-05 SP=-1.68D-01.
 ITry= 1 IFail=1 DXMaxC= 4.18D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06369850 RMS(Int)=  0.00177359
 Iteration  2 RMS(Cart)=  0.00246839 RMS(Int)=  0.00081135
 New curvilinear step failed, DQL= 3.22D-05 SP=-1.77D-01.
 ITry= 2 IFail=1 DXMaxC= 4.02D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06109932 RMS(Int)=  0.00165714
 Iteration  2 RMS(Cart)=  0.00226793 RMS(Int)=  0.00079348
 New curvilinear step failed, DQL= 2.73D-05 SP=-1.87D-01.
 ITry= 3 IFail=1 DXMaxC= 3.85D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05894193 RMS(Int)=  0.00155381
 Iteration  2 RMS(Cart)=  0.00209764 RMS(Int)=  0.00077437
 New curvilinear step failed, DQL= 2.31D-05 SP=-1.99D-01.
 ITry= 4 IFail=1 DXMaxC= 3.69D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05727516 RMS(Int)=  0.00146419
 Iteration  2 RMS(Cart)=  0.00196252 RMS(Int)=  0.00075395
 New curvilinear step failed, DQL= 1.97D-05 SP=-2.07D-01.
 ITry= 5 IFail=1 DXMaxC= 3.52D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05613840 RMS(Int)=  0.00138999
 Iteration  2 RMS(Cart)=  0.00186966 RMS(Int)=  0.00073212
 New curvilinear step failed, DQL= 1.74D-05 SP=-2.07D-01.
 ITry= 6 IFail=1 DXMaxC= 3.36D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05555811 RMS(Int)=  0.00133440
 Iteration  2 RMS(Cart)=  0.00182613 RMS(Int)=  0.00070881
 New curvilinear step failed, DQL= 1.66D-05 SP=-1.88D-01.
 ITry= 7 IFail=1 DXMaxC= 3.19D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05544569 RMS(Int)=  0.00130111
 Iteration  2 RMS(Cart)=  0.00182540 RMS(Int)=  0.00068397
 New curvilinear step failed, DQL= 1.76D-05 SP=-1.49D-01.
 ITry= 8 IFail=1 DXMaxC= 3.22D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05585765 RMS(Int)=  0.00129840
 Iteration  2 RMS(Cart)=  0.00187363 RMS(Int)=  0.00065754
 New curvilinear step failed, DQL= 2.15D-05 SP=-9.47D-02.
 ITry= 9 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05682033 RMS(Int)=  0.00133338
 Iteration  2 RMS(Cart)=  0.00197693 RMS(Int)=  0.00062946
 New curvilinear step failed, DQL= 2.91D-05 SP=-3.88D-02.
 ITry=10 IFail=1 DXMaxC= 3.48D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01342624 RMS(Int)=  0.01419192 XScale=  5.00421774
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01342543 RMS(Int)=  0.01066198 XScale=  2.50157520
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01342439 RMS(Int)=  0.00715445 XScale=  1.66727834
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01342775 RMS(Int)=  0.00371555 XScale=  1.25010916
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01345803 RMS(Int)=  0.00103603 XScale=  0.99955743
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00097821 RMS(Int)=  0.00082603 XScale=  0.99926757
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00002233 RMS(Int)=  0.00082573 XScale=  0.99959736
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00002238 RMS(Int)=  0.00082549 XScale=  0.99992854
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00002243 RMS(Int)=  0.00082530 XScale=  1.00026119
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00002252 RMS(Int)=  0.00082517 XScale=  1.00059539
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00002271 RMS(Int)=  0.00082511 XScale=  1.00093063
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000217 RMS(Int)=  0.00082511 XScale=  1.00092778
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00082511 XScale=  1.00092702
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002003 RMS(Int)=  0.00002544 XScale=  5.05252391
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002003 RMS(Int)=  0.00001933 XScale=  2.52655319
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002002 RMS(Int)=  0.00001336 XScale=  1.68457440
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002002 RMS(Int)=  0.00000782 XScale=  1.26359428
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002001 RMS(Int)=  0.00000469 XScale=  1.01100960
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000469 XScale=  1.01104994
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00005  -0.00024   0.00000   0.00001  -6.39522
    Y1       -5.00425   0.00015  -0.00023   0.00000   0.00001  -5.00424
    Z1        5.81251   0.00007   0.00002   0.00000   0.00000   5.81251
    X8       -3.86641   0.00016   0.00018   0.00000  -0.00001  -3.86642
    Y8        7.95290  -0.00022   0.00007   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00004  -0.00001   0.00000   0.00000   5.10348
   X15        9.87685  -0.00012   0.00006   0.00000   0.00000   9.87685
   Y15        0.52825   0.00035   0.00016   0.00000  -0.00001   0.52824
   Z15        4.60240   0.00026  -0.00001   0.00000   0.00000   4.60240
    R1        2.93758  -0.00008  -0.00090  -0.00013  -0.00110   2.93648
    R2        2.06948  -0.00003  -0.00058  -0.00007  -0.00065   2.06883
    R3        2.07138   0.00005   0.00042   0.00011   0.00054   2.07192
    R4        2.07331  -0.00001   0.00025  -0.00018   0.00007   2.07338
    R5        2.84005  -0.00012   0.00024   0.00029   0.00094   2.84099
    R6        2.07002   0.00003   0.00014   0.00010   0.00025   2.07026
    R7        2.07544   0.00001   0.00023   0.00000   0.00024   2.07568
    R8        2.61349   0.00017  -0.00002   0.00039   0.00063   2.61411
    R9        2.65182  -0.00002   0.00134  -0.00067   0.00072   2.65254
   R10        2.67155   0.00008   0.00074   0.00063   0.00163   2.67318
   R11        2.03800  -0.00009  -0.00029   0.00015  -0.00014   2.03786
   R12        2.58264  -0.00043  -0.00175   0.00058  -0.00105   2.58158
   R13        1.91693   0.00001   0.00010  -0.00005   0.00005   1.91699
   R14        2.55993   0.00035   0.00178   0.00004   0.00185   2.56178
   R15        2.03663  -0.00002   0.00004   0.00005   0.00009   2.03671
   R16        3.97667   0.00009  -0.00080   0.00203   0.00165   3.97832
   R17        2.93681   0.00002   0.00001   0.00009   0.00009   2.93689
   R18        2.07149   0.00006   0.00028   0.00009   0.00036   2.07185
   R19        2.06976  -0.00005  -0.00001   0.00000  -0.00001   2.06975
   R20        2.07298   0.00000  -0.00017  -0.00020  -0.00037   2.07261
   R21        2.84102   0.00011  -0.00048   0.00064  -0.00023   2.84079
   R22        2.07029   0.00004   0.00015   0.00015   0.00031   2.07059
   R23        2.07514  -0.00001   0.00011  -0.00009   0.00002   2.07516
   R24        2.61347   0.00020   0.00030  -0.00010   0.00058   2.61405
   R25        2.65165  -0.00003  -0.00004   0.00034  -0.00003   2.65163
   R26        2.66892   0.00045   0.00229   0.00000   0.00230   2.67122
   R27        2.03671  -0.00003  -0.00010  -0.00032  -0.00042   2.03629
   R28        2.58148  -0.00023  -0.00120  -0.00160  -0.00334   2.57814
   R29        1.91728   0.00000  -0.00006   0.00015   0.00009   1.91737
   R30        2.56229   0.00024   0.00082   0.00097   0.00175   2.56404
   R31        2.03707  -0.00005  -0.00035   0.00013  -0.00022   2.03685
   R32        3.98120   0.00013   0.00173  -0.00037   0.00122   3.98242
   R33        2.91753  -0.00022  -0.00156  -0.00063  -0.00200   2.91553
   R34        2.07253   0.00008   0.00027   0.00009   0.00036   2.07289
   R35        2.07333   0.00004   0.00020   0.00001   0.00022   2.07354
   R36        2.06817  -0.00002  -0.00010  -0.00005  -0.00015   2.06802
   R37        2.84493  -0.00008  -0.00011  -0.00042  -0.00069   2.84424
   R38        2.07846  -0.00001  -0.00013   0.00003  -0.00010   2.07836
   R39        2.07762   0.00006   0.00050   0.00016   0.00067   2.07829
   R40        2.61642  -0.00023  -0.00066  -0.00039  -0.00150   2.61492
   R41        2.65126   0.00013   0.00074   0.00023   0.00112   2.65239
   R42        2.67887   0.00029   0.00196   0.00027   0.00193   2.68080
   R43        2.03762  -0.00003  -0.00028   0.00002  -0.00026   2.03736
   R44        2.58500  -0.00004  -0.00051   0.00004  -0.00022   2.58478
   R45        1.91750   0.00000   0.00000  -0.00004  -0.00004   1.91746
   R46        2.55750  -0.00038  -0.00112  -0.00051  -0.00161   2.55589
   R47        2.03722   0.00003   0.00014   0.00008   0.00022   2.03744
   R48        3.99308   0.00005   0.00130  -0.00066   0.00039   3.99347
   R49        1.84955   0.00000   0.00001   0.00029   0.00031   1.84986
   R50        1.84823   0.00042   0.00154  -0.00051   0.00103   1.84926
   R51        4.09996  -0.00032  -0.00085  -0.00606  -0.00691   4.09305
    A1        1.91582  -0.00001  -0.00018  -0.00024  -0.00042   1.91540
    A2        1.93935   0.00000   0.00020   0.00010   0.00030   1.93965
    A3        1.95082   0.00006   0.00133  -0.00017   0.00116   1.95198
    A4        1.88640   0.00000  -0.00004  -0.00010  -0.00014   1.88626
    A5        1.87940  -0.00002  -0.00062   0.00060  -0.00002   1.87938
    A6        1.88989  -0.00003  -0.00076  -0.00017  -0.00093   1.88896
    A7        1.96300   0.00003   0.00528   0.00044   0.00668   1.96968
    A8        1.90975   0.00003  -0.00083   0.00024  -0.00080   1.90895
    A9        1.91417  -0.00002  -0.00045  -0.00080  -0.00157   1.91260
   A10        1.89659  -0.00006  -0.00320   0.00085  -0.00265   1.89394
   A11        1.91956   0.00000  -0.00110  -0.00089  -0.00228   1.91728
   A12        1.85768   0.00003  -0.00002   0.00016   0.00026   1.85794
   A13        2.29778   0.00001  -0.00027  -0.00030  -0.00039   2.29739
   A14        2.15226  -0.00002   0.00142   0.00025   0.00167   2.15393
   A15        1.83116   0.00001  -0.00050  -0.00026  -0.00094   1.83023
   A16        1.91419  -0.00001   0.00105   0.00018   0.00135   1.91554
   A17        2.23458   0.00003  -0.00073  -0.00071  -0.00152   2.23305
   A18        2.13441  -0.00002  -0.00029   0.00054   0.00016   2.13458
   A19        1.91261   0.00004  -0.00010   0.00050   0.00049   1.91311
   A20        2.18317  -0.00001   0.00021  -0.00014   0.00003   2.18320
   A21        2.18735  -0.00003  -0.00008  -0.00041  -0.00054   2.18681
   A22        1.90861   0.00017   0.00131  -0.00022   0.00116   1.90977
   A23        2.17605  -0.00002   0.00078   0.00028   0.00102   2.17707
   A24        2.19852  -0.00015  -0.00209  -0.00007  -0.00220   2.19631
   A25        1.85818  -0.00021  -0.00176  -0.00022  -0.00213   1.85604
   A26        2.21362   0.00002   0.00030   0.00220   0.00273   2.21635
   A27        2.20972   0.00019   0.00104  -0.00087   0.00023   2.20995
   A28        1.93877  -0.00002   0.00003   0.00010   0.00013   1.93890
   A29        1.91682   0.00000  -0.00031   0.00005  -0.00027   1.91656
   A30        1.94924   0.00003   0.00122  -0.00069   0.00053   1.94977
   A31        1.88590   0.00001  -0.00013  -0.00027  -0.00040   1.88550
   A32        1.89000   0.00000  -0.00005   0.00014   0.00009   1.89009
   A33        1.88104  -0.00002  -0.00082   0.00070  -0.00012   1.88092
   A34        1.96025   0.00044   0.00274   0.00145   0.00335   1.96360
   A35        1.90928  -0.00009  -0.00024   0.00021   0.00037   1.90965
   A36        1.91529  -0.00016  -0.00046  -0.00080  -0.00119   1.91409
   A37        1.90016  -0.00020  -0.00325   0.00111  -0.00188   1.89828
   A38        1.91872  -0.00008   0.00112  -0.00153  -0.00014   1.91858
   A39        1.85720   0.00008  -0.00010  -0.00053  -0.00074   1.85646
   A40        2.29606  -0.00016  -0.00103   0.00043  -0.00003   2.29604
   A41        2.15375   0.00025   0.00178   0.00038   0.00122   2.15497
   A42        1.83050  -0.00009  -0.00027  -0.00019  -0.00021   1.83029
   A43        1.91462   0.00009   0.00111  -0.00044   0.00020   1.91482
   A44        2.23783  -0.00016  -0.00246   0.00055  -0.00172   2.23611
   A45        2.13050   0.00006   0.00123  -0.00026   0.00116   2.13166
   A46        1.91384   0.00011  -0.00036   0.00085   0.00042   1.91426
   A47        2.18241  -0.00008  -0.00006  -0.00091  -0.00094   2.18147
   A48        2.18693  -0.00004   0.00042   0.00007   0.00051   2.18744
   A49        1.90693   0.00023   0.00232  -0.00069   0.00182   1.90875
   A50        2.17492  -0.00003   0.00040   0.00031   0.00062   2.17554
   A51        2.20132  -0.00021  -0.00271   0.00035  -0.00245   2.19887
   A52        1.85887  -0.00035  -0.00280   0.00043  -0.00232   1.85655
   A53        2.19619  -0.00018  -0.00143   0.00051   0.00072   2.19692
   A54        2.22676   0.00053   0.00386  -0.00017   0.00209   2.22885
   A55        1.94552   0.00004   0.00075   0.00003   0.00078   1.94629
   A56        1.94705   0.00005   0.00030   0.00004   0.00034   1.94739
   A57        1.91581   0.00004   0.00059  -0.00008   0.00051   1.91631
   A58        1.89898  -0.00007  -0.00121  -0.00018  -0.00139   1.89760
   A59        1.87907  -0.00005  -0.00131  -0.00026  -0.00156   1.87751
   A60        1.87481  -0.00002   0.00081   0.00045   0.00126   1.87607
   A61        1.97366  -0.00006   0.00078  -0.00061  -0.00034   1.97333
   A62        1.90790   0.00001   0.00201   0.00067   0.00296   1.91086
   A63        1.91064   0.00007  -0.00110  -0.00021  -0.00131   1.90933
   A64        1.90586  -0.00001  -0.00009   0.00028   0.00034   1.90620
   A65        1.90714  -0.00002  -0.00197  -0.00043  -0.00224   1.90490
   A66        1.85487   0.00001   0.00035   0.00036   0.00064   1.85551
   A67        2.29785   0.00029   0.00453   0.00048   0.00432   2.30217
   A68        2.15361  -0.00032  -0.00478  -0.00084  -0.00495   2.14866
   A69        1.83171   0.00003   0.00025   0.00038   0.00062   1.83233
   A70        1.91238  -0.00009  -0.00028  -0.00051  -0.00061   1.91177
   A71        2.23767   0.00015   0.00266   0.00063   0.00322   2.24089
   A72        2.13303  -0.00006  -0.00239  -0.00006  -0.00252   2.13052
   A73        1.91298  -0.00005  -0.00044  -0.00022  -0.00074   1.91224
   A74        2.18558   0.00005   0.00043   0.00033   0.00079   2.18637
   A75        2.18460   0.00001   0.00000  -0.00006  -0.00003   2.18457
   A76        1.90999   0.00007   0.00097  -0.00011   0.00066   1.91065
   A77        2.17529  -0.00003  -0.00156  -0.00001  -0.00147   2.17382
   A78        2.19789  -0.00003   0.00058   0.00014   0.00082   2.19872
   A79        1.85771   0.00004  -0.00050   0.00047   0.00006   1.85777
   A80        2.16611  -0.00025   0.00180  -0.00088  -0.00022   2.16589
   A81        2.25936   0.00021  -0.00134   0.00043   0.00014   2.25950
   A82        1.93873   0.00000   0.00162  -0.00131   0.00033   1.93906
   A83        2.16770   0.00017   0.01847  -0.00945   0.00904   2.17674
   A84        2.17059  -0.00017  -0.01609   0.00840  -0.00767   2.16291
   A85        1.91259   0.00004  -0.01608  -0.00168  -0.01826   1.89433
   A86        1.83512   0.00035   0.01552   0.00096   0.01485   1.84997
   A87        1.77908  -0.00028   0.06672  -0.04843   0.01486   1.79394
   A88        1.82111  -0.00062  -0.01317   0.00147  -0.00886   1.81225
   A89        1.81888   0.00067   0.00451   0.04270   0.05218   1.87106
   A90        2.28121  -0.00013  -0.06415   0.00339  -0.05491   2.22630
    D1        3.12680  -0.00001  -0.00014   0.00188   0.00176   3.12856
    D2        1.01723   0.00002   0.00102   0.00034   0.00127   1.01850
    D3       -1.01440  -0.00001   0.00178   0.00047   0.00231  -1.01209
    D4        1.04120  -0.00001  -0.00010   0.00209   0.00202   1.04322
    D5       -1.06838   0.00003   0.00107   0.00055   0.00153  -1.06685
    D6       -3.10000   0.00000   0.00182   0.00068   0.00257  -3.09743
    D7       -1.07223  -0.00001  -0.00019   0.00235   0.00219  -1.07003
    D8        3.10138   0.00003   0.00098   0.00082   0.00170   3.10309
    D9        1.06976  -0.00001   0.00173   0.00095   0.00274   1.07250
   D10       -1.67659  -0.00005  -0.04291   0.02416  -0.01896  -1.69555
   D11        1.38666  -0.00005  -0.02999   0.01810  -0.01187   1.37479
   D12        0.44051  -0.00003  -0.04276   0.02534  -0.01748   0.42304
   D13       -2.77943  -0.00004  -0.02984   0.01928  -0.01038  -2.78981
   D14        2.46764  -0.00004  -0.04521   0.02552  -0.01993   2.44771
   D15       -0.75230  -0.00004  -0.03229   0.01946  -0.01284  -0.76513
   D16        3.07007  -0.00017   0.00778  -0.00004   0.00828   3.07835
   D17       -0.07508   0.00005   0.01395   0.00365   0.01764  -0.05744
   D18       -0.00379  -0.00016  -0.00346   0.00518   0.00207  -0.00172
   D19        3.13425   0.00006   0.00272   0.00887   0.01143  -3.13751
   D20       -3.08023   0.00011  -0.00688  -0.00486  -0.01216  -3.09239
   D21        0.07103   0.00002  -0.01034  -0.00009  -0.01063   0.06040
   D22        0.00081   0.00011   0.00309  -0.00955  -0.00669  -0.00588
   D23       -3.13112   0.00001  -0.00037  -0.00478  -0.00516  -3.13627
   D24        0.00542   0.00015   0.00260   0.00097   0.00322   0.00863
   D25       -3.07710   0.00019   0.00549  -0.01847  -0.01367  -3.09078
   D26       -3.13287  -0.00005  -0.00315  -0.00246  -0.00551  -3.13837
   D27        0.06780  -0.00002  -0.00026  -0.02190  -0.02239   0.04541
   D28        0.00260  -0.00002  -0.00157   0.01059   0.00904   0.01164
   D29       -3.13917  -0.00009  -0.00050   0.00178   0.00150  -3.13767
   D30        3.13449   0.00008   0.00190   0.00581   0.00751  -3.14118
   D31       -0.00727   0.00001   0.00297  -0.00300  -0.00003  -0.00731
   D32       -0.00483  -0.00008  -0.00060  -0.00703  -0.00743  -0.01226
   D33        3.07786  -0.00012  -0.00345   0.01249   0.00949   3.08735
   D34        3.13694  -0.00001  -0.00169   0.00192   0.00022   3.13716
   D35       -0.06355  -0.00005  -0.00454   0.02144   0.01713  -0.04642
   D36        1.00022   0.00028  -0.01047   0.01504   0.00539   1.00562
   D37        2.94859  -0.00023  -0.02507   0.01647  -0.00554   2.94305
   D38       -0.91915  -0.00036  -0.04032  -0.01010  -0.05316  -0.97231
   D39       -2.07078   0.00034  -0.00694  -0.00825  -0.01476  -2.08554
   D40       -0.12242  -0.00018  -0.02154  -0.00682  -0.02569  -0.14810
   D41        2.29303  -0.00030  -0.03679  -0.03338  -0.07331   2.21972
   D42       -1.05201   0.00003   0.00444  -0.00225   0.00211  -1.04989
   D43        1.05995   0.00001   0.00197   0.00026   0.00220   1.06215
   D44        3.09137  -0.00005   0.00145  -0.00072   0.00084   3.09221
   D45       -3.13727   0.00004   0.00479  -0.00201   0.00270  -3.13457
   D46       -1.02532   0.00001   0.00232   0.00050   0.00278  -1.02253
   D47        1.00610  -0.00005   0.00179  -0.00048   0.00142   1.00752
   D48        1.06006   0.00004   0.00525  -0.00248   0.00269   1.06275
   D49       -3.11117   0.00001   0.00277   0.00004   0.00277  -3.10840
   D50       -1.07976  -0.00004   0.00225  -0.00094   0.00142  -1.07834
   D51        1.53346   0.00004   0.04765  -0.04327   0.00460   1.53806
   D52       -1.51396  -0.00002   0.03988  -0.05346  -0.01319  -1.52715
   D53       -0.58372   0.00001   0.04841  -0.04525   0.00325  -0.58047
   D54        2.65204  -0.00005   0.04064  -0.05544  -0.01454   2.63750
   D55       -2.61185   0.00008   0.04976  -0.04440   0.00529  -2.60656
   D56        0.62391   0.00002   0.04199  -0.05459  -0.01250   0.61142
   D57       -3.05544  -0.00016  -0.00731  -0.00098  -0.00784  -3.06328
   D58        0.06300  -0.00010  -0.01335  -0.00822  -0.02143   0.04157
   D59        0.00484  -0.00009  -0.00051   0.00784   0.00756   0.01241
   D60        3.12328  -0.00004  -0.00654   0.00060  -0.00603   3.11726
   D61        3.06571   0.00009   0.00592   0.00360   0.00920   3.07490
   D62       -0.07883   0.00008   0.00876   0.00854   0.01718  -0.06165
   D63       -0.00302   0.00005  -0.00002  -0.00431  -0.00456  -0.00757
   D64        3.13564   0.00004   0.00281   0.00063   0.00343   3.13906
   D65       -0.00495   0.00010   0.00086  -0.00859  -0.00787  -0.01282
   D66        3.08403   0.00012  -0.00304   0.00627   0.00281   3.08685
   D67       -3.12508   0.00005   0.00652  -0.00189   0.00480  -3.12028
   D68       -0.03609   0.00007   0.00261   0.01298   0.01548  -0.02061
   D69        0.00001   0.00001   0.00056  -0.00095  -0.00025  -0.00024
   D70       -3.13541  -0.00006  -0.00337   0.00380   0.00060  -3.13481
   D71       -3.13864   0.00002  -0.00228  -0.00591  -0.00826   3.13629
   D72        0.00913  -0.00004  -0.00621  -0.00115  -0.00742   0.00171
   D73        0.00297  -0.00007  -0.00086   0.00573   0.00487   0.00784
   D74       -3.08481  -0.00005   0.00337  -0.00950  -0.00601  -3.09082
   D75        3.13827   0.00000   0.00315   0.00089   0.00403  -3.14089
   D76        0.05049   0.00002   0.00738  -0.01435  -0.00686   0.04364
   D77       -0.71084   0.00000  -0.01139   0.03082   0.02006  -0.69078
   D78       -2.66837  -0.00012  -0.01621   0.02971   0.01495  -2.65342
   D79        1.18202   0.00001   0.05928  -0.00489   0.05362   1.23563
   D80        2.36709  -0.00001  -0.01642   0.04883   0.03288   2.39997
   D81        0.40956  -0.00013  -0.02124   0.04772   0.02777   0.43733
   D82       -2.02324  -0.00001   0.05425   0.01312   0.06643  -1.95681
   D83       -1.05575  -0.00001  -0.00342   0.00065  -0.00271  -1.05846
   D84        3.10024   0.00003  -0.00528   0.00022  -0.00505   3.09519
   D85        1.07506  -0.00002  -0.00621  -0.00048  -0.00676   1.06830
   D86        1.07104  -0.00003  -0.00423   0.00047  -0.00370   1.06734
   D87       -1.05614   0.00001  -0.00609   0.00004  -0.00604  -1.06219
   D88       -3.08133  -0.00004  -0.00702  -0.00065  -0.00775  -3.08908
   D89       -3.13612   0.00000  -0.00265   0.00100  -0.00159  -3.13771
   D90        1.01988   0.00004  -0.00451   0.00057  -0.00393   1.01595
   D91       -1.00531  -0.00001  -0.00544  -0.00012  -0.00563  -1.01094
   D92       -0.11622   0.00015   0.06120   0.03068   0.09170  -0.02452
   D93        3.03084   0.00017   0.05393   0.02418   0.07781   3.10864
   D94        2.01211   0.00013   0.06424   0.03133   0.09551   2.10762
   D95       -1.12401   0.00014   0.05697   0.02483   0.08161  -1.04240
   D96       -2.24899   0.00012   0.06350   0.03168   0.09522  -2.15377
   D97        0.89807   0.00014   0.05623   0.02518   0.08132   0.97939
   D98       -3.13714   0.00009  -0.00893   0.00287  -0.00648   3.13956
   D99        0.01949  -0.00009  -0.01570  -0.00128  -0.01706   0.00244
   D100      -0.00027   0.00007  -0.00265   0.00848   0.00555   0.00528
   D101      -3.12682  -0.00010  -0.00942   0.00434  -0.00502  -3.13184
   D102       3.13800  -0.00007   0.00793  -0.00269   0.00556  -3.13963
   D103      -0.01088   0.00001   0.00778   0.00555   0.01342   0.00254
   D104       0.00063  -0.00006   0.00231  -0.00771  -0.00516  -0.00453
   D105       3.13494   0.00003   0.00216   0.00052   0.00270   3.13764
   D106      -0.00018  -0.00006   0.00206  -0.00627  -0.00400  -0.00418
   D107       3.13981  -0.00010   0.00457  -0.00051   0.00446  -3.13892
   D108       3.12744   0.00010   0.00835  -0.00241   0.00584   3.13328
   D109      -0.01575   0.00006   0.01086   0.00334   0.01430  -0.00146
   D110      -0.00078   0.00002  -0.00110   0.00406   0.00284   0.00206
   D111       3.13532   0.00008  -0.00112   0.00682   0.00547   3.14078
   D112      -3.13509  -0.00006  -0.00095  -0.00417  -0.00501  -3.14010
   D113       0.00101   0.00000  -0.00098  -0.00141  -0.00239  -0.00138
   D114       0.00058   0.00002  -0.00057   0.00129   0.00067   0.00125
   D115      -3.13929   0.00007  -0.00314  -0.00488  -0.00840   3.13550
   D116      -3.13542  -0.00004  -0.00054  -0.00151  -0.00199  -3.13742
   D117       0.00789   0.00001  -0.00310  -0.00768  -0.01106  -0.00317
   D118      -1.10535   0.00012   0.00468   0.01401   0.01894  -1.08641
   D119       0.90729   0.00005  -0.01257   0.01315   0.00086   0.90815
   D120       3.06556   0.00025  -0.05938   0.08562   0.02428   3.08984
   D121       2.03426   0.00006   0.00773   0.02116   0.02944   2.06369
   D122      -2.23629   0.00000  -0.00952   0.02030   0.01136  -2.22493
   D123      -0.07803   0.00020  -0.05633   0.09276   0.03478  -0.04324
   D124      -0.64829   0.00007  -0.05338   0.09361   0.04018  -0.60811
   D125      -2.63818  -0.00011  -0.06042   0.09873   0.03513  -2.60304
   D126       1.48589   0.00018  -0.00878   0.04205   0.03650   1.52239
   D127       2.62316   0.00010  -0.09748   0.11847   0.02093   2.64408
   D128       0.63326  -0.00007  -0.10453   0.12358   0.01588   0.64915
   D129      -1.52585   0.00022  -0.05289   0.06690   0.01725  -1.50861
         Item               Value     Threshold  Converged?
 Maximum Force            0.000657     0.000450     NO 
 RMS     Force            0.000141     0.000300     YES
 Maximum Displacement     0.418455     0.001800     NO 
 RMS     Displacement     0.066978     0.001200     NO 
 Predicted change in Energy=-2.836445D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.229121   -3.175545    1.622422
      3          6           0       -1.991701   -2.658878    0.942696
      4          6           0       -1.794717   -1.602213    0.071916
      5          7           0       -0.708792   -3.180009    1.172562
      6          6           0        0.211212   -2.464759    0.459623
      7          7           0       -0.417118   -1.477101   -0.224103
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.122038    4.417816    1.162545
     10          6           0       -1.131888    3.567611    0.416481
     11          6           0       -1.218196    2.278576   -0.077939
     12          7           0        0.187569    3.966358    0.153903
     13          6           0        0.860125    2.951824   -0.462285
     14          7           0        0.029301    1.890402   -0.617567
     15          6           0        5.226605    0.279534    2.435484
     16          6           0        5.694380   -0.119157    1.020365
     17          6           0        4.566726   -0.196177    0.026478
     18          6           0        3.203197   -0.001092    0.158825
     19          7           0        4.759574   -0.502477   -1.329631
     20          6           0        3.554506   -0.495285   -1.976665
     21          7           0        2.572429   -0.192649   -1.097326
     22          1           0       -4.304993   -3.043693    3.516547
     23          1           0       -3.440819   -1.553352    3.095180
     24          1           0       -2.548366   -2.959922    3.714581
     25          1           0       -4.101589   -2.875276    1.031799
     26          1           0       -3.220477   -4.273897    1.628288
     27          1           0       -2.536216   -0.939299   -0.344801
     28          1           0       -0.499967   -3.973446    1.769145
     29          1           0        1.271207   -2.659706    0.455117
     30          1           0       -2.255218    3.165934    2.967742
     31          1           0       -2.788299    4.841523    3.198545
     32          1           0       -1.058925    4.474284    3.098032
     33          1           0       -3.130934    4.174295    0.811248
     34          1           0       -1.959117    5.477544    0.925233
     35          1           0       -2.064299    1.611783   -0.052862
     36          1           0        0.580208    4.871168    0.391853
     37          1           0        1.893097    2.997407   -0.766699
     38          1           0        4.752285    1.268601    2.438626
     39          1           0        4.519669   -0.451447    2.847692
     40          1           0        6.086151    0.323149    3.111410
     41          1           0        6.205928   -1.091811    1.063545
     42          1           0        6.440084    0.606517    0.664206
     43          1           0        2.647072    0.260311    1.044683
     44          1           0        5.655045   -0.699666   -1.764163
     45          1           0        3.423378   -0.698689   -3.027322
     46          8           0       -0.574283   -0.181498   -3.296278
     47          1           0       -0.907158   -1.022663   -3.670292
     48          1           0       -0.707161    0.559208   -3.921843
     49         42           0        0.492612   -0.002441   -1.419845
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553921   0.000000
     3  C    2.547456   1.503389   0.000000
     4  C    3.555845   2.633810   1.383330   0.000000
     5  N    3.326145   2.560166   1.403664   2.209094   0.000000
     6  C    4.450315   3.700433   2.263596   2.217669   1.366116
     7  N    4.589620   3.768518   2.288521   1.414589   2.221631
     8  C    6.996060   7.555552   7.089018   6.382612   7.662457
     9  C    7.428417   7.687408   7.081307   6.126774   7.728150
    10  C    7.126051   7.163995   6.307562   5.223519   6.803017
    11  C    6.237821   6.056606   5.100829   3.926240   5.623113
    12  N    8.065159   8.052148   7.018915   5.911444   7.274042
    13  C    7.867161   7.655885   6.448787   5.298378   6.537094
    14  N    6.774336   6.426405   5.216783   4.000099   5.427560
    15  C    9.117420   9.170493   7.935151   7.643716   6.985151
    16  C    9.645800   9.451606   8.095187   7.693217   7.098774
    17  C    8.861607   8.496994   7.065219   6.515134   6.168294
    18  C    7.675267   7.320790   5.887720   5.248837   5.141676
    19  N    9.504380   8.926318   7.442664   6.792090   6.582793
    20  C    8.849202   8.133561   6.630552   5.834052   5.941471
    21  N    7.676346   7.067721   5.574519   4.735607   4.984287
    22  H    1.094775   2.182337   3.481969   4.499425   4.294824
    23  H    1.096410   2.201214   2.820517   3.442697   3.715703
    24  H    1.097188   2.210667   2.843211   3.959844   3.145525
    25  H    2.178159   1.095536   2.122828   2.804233   3.409362
    26  H    2.182971   1.098402   2.142012   3.404846   2.777200
    27  H    3.916636   3.057921   2.216100   1.078392   3.265371
    28  H    3.432605   2.847183   2.153224   3.190565   1.014426
    29  H    5.342401   4.677782   3.299137   3.265736   2.169294
    30  H    5.923651   6.555359   6.172414   5.597598   6.773854
    31  H    7.514323   8.182411   7.872702   7.230819   8.530763
    32  H    7.492409   8.087463   7.509829   6.828073   7.900520
    33  H    7.192917   7.395120   6.928737   5.974959   7.751330
    34  H    8.525410   8.773536   8.136506   7.132892   8.750869
    35  H    5.447738   5.204027   4.385767   3.227695   5.128385
    36  H    8.914048   8.987485   7.976198   6.902702   8.191000
    37  H    8.630596   8.369608   7.071580   5.954809   6.977895
    38  H    9.052586   9.171666   7.946335   7.530347   7.156564
    39  H    8.206626   8.304561   7.134402   6.992901   6.130898
    40  H    9.925595  10.061423   8.879611   8.663350   7.886856
    41  H    9.921803   9.678556   8.346941   8.078005   7.223975
    42  H   10.626638  10.426682   9.046290   8.546418   8.105716
    43  H    6.997212   6.831436   5.481813   4.913732   4.807699
    44  H   10.436968   9.824833   8.344958   7.725590   7.434708
    45  H    9.348381   8.485910   6.994745   6.135972   6.393027
    46  O    7.388095   6.340827   5.110322   3.853911   5.383279
    47  H    7.368062   6.167596   5.013292   3.889443   5.305349
    48  H    8.149925   7.144755   5.972425   4.669543   6.319391
    49  Mo   6.499282   5.759798   4.337058   3.164885   4.273276
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.355636   0.000000
     8  C    7.392539   6.597993   0.000000
     9  C    7.301232   6.291231   1.554137   0.000000
    10  C    6.180232   5.135208   2.542397   1.503282   0.000000
    11  C    4.983112   3.842942   3.482875   2.632883   1.383297
    12  N    6.438423   5.489971   3.396094   2.560363   1.403180
    13  C    5.532664   4.615567   4.475382   3.698987   2.262640
    14  N    4.490085   3.419676   4.548743   3.766281   2.287060
    15  C    6.048912   6.481572   8.270318   8.529261   7.437624
    16  C    5.990110   6.383034   9.025838   9.038845   7.781701
    17  C    4.929968   5.151918   8.383362   8.204824   6.840498
    18  C    3.887429   3.928348   7.192759   6.992304   5.620942
    19  N    5.266837   5.382399   9.206114   8.819116   7.370471
    20  C    4.581696   4.450756   8.681515   8.137343   6.648049
    21  N    3.627936   3.368936   7.424605   6.957113   5.491187
    22  H    5.484164   5.618029   7.639563   8.122852   7.961680
    23  H    4.595015   4.490682   5.941383   6.413198   6.223412
    24  H    4.295953   4.717437   7.257180   7.818290   7.449333
    25  H    4.369916   4.136123   7.562424   7.558102   7.120993
    26  H    4.051574   4.371755   8.630198   8.773218   8.204872
    27  H    3.243838   2.189606   6.001237   5.580530   4.781624
    28  H    2.120557   3.195566   8.378674   8.568100   7.687428
    29  H    1.077782   2.170332   7.951014   7.880729   6.675016
    30  H    6.639175   5.926573   1.096377   2.200836   2.816407
    31  H    8.359456   7.567167   1.095263   2.183741   3.479429
    32  H    7.531584   6.845982   1.096777   2.208960   2.831624
    33  H    7.441144   6.354135   2.178997   1.095712   2.126051
    34  H    8.246654   7.215665   2.184060   1.098128   2.142658
    35  H    4.696678   3.504815   3.784847   3.058491   2.216965
    36  H    7.345514   6.455585   3.559036   2.846336   2.152009
    37  H    5.845328   5.064851   5.385710   4.675559   3.297815
    38  H    6.202884   6.430531   7.411384   7.668262   6.633099
    39  H    5.321569   5.904215   8.052639   8.406051   7.348721
    40  H    7.022771   7.527221   9.022022   9.377565   8.359979
    41  H    6.179509   6.758049   9.943241   9.986031   8.716218
    42  H    6.947909   7.221619   9.441151   9.385322   8.134138
    43  H    3.701582   3.744019   6.352599   6.327965   5.060969
    44  H    6.139715   6.312476  10.165186   9.758958   8.308268
    45  H    5.059228   4.818025   9.316889   8.630483   7.128222
    46  O    4.465095   3.337896   7.576355   6.590169   5.305782
    47  H    4.515151   3.510395   8.321712   7.377741   6.150027
    48  H    5.402316   4.231306   7.679011   6.537716   5.296408
    49  Mo   3.110401   2.105239   6.415224   5.748373   4.330861
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208740   0.000000
    13  C    2.218199   1.364294   0.000000
    14  N    1.413551   2.220317   1.356834   0.000000
    15  C    7.200620   6.647569   5.882545   6.239230   0.000000
    16  C    7.398588   6.911379   5.916011   6.230110   1.542831
    17  C    6.292904   6.043174   4.887504   5.035558   2.542646
    18  C    4.980127   4.983442   3.820402   3.775467   3.058775
    19  N    6.710792   6.563123   5.281116   5.348681   3.873725
    20  C    5.837650   5.981793   4.629859   4.468302   4.781560
    21  N    4.638421   4.954843   3.636340   3.322164   4.443911
    22  H    7.125671   8.979494   8.857526   7.760303  10.152039
    23  H    5.449075   7.230734   7.172886   6.138866   8.883632
    24  H    6.602607   8.254522   8.000798   6.995536   8.519410
    25  H    6.008966   8.122533   7.797820   6.518923   9.946777
    26  H    7.060825   9.038274   8.557620   7.321442   9.630083
    27  H    3.487566   5.633221   5.166215   3.829293   8.335282
    28  H    6.558609   8.131555   7.401925   6.353049   7.164180
    29  H    5.555890   6.720843   5.700867   4.836990   5.310947
    30  H    3.337513   3.811244   4.638566   4.438519   8.036933
    31  H    4.446264   4.346441   5.503057   5.586653   9.253794
    32  H    3.864361   3.237226   4.321631   4.654713   7.585696
    33  H    2.836013   3.389366   4.364044   4.152682   9.362466
    34  H    3.433470   2.736219   4.031451   4.381966   8.996375
    35  H    1.077558   3.264611   3.242775   2.186247   7.818186
    36  H    3.190062   1.014627   2.119384   3.194901   6.844599
    37  H    3.266688   2.166841   1.077857   2.172886   5.362190
    38  H    6.557422   5.773602   5.137842   5.659817   1.096925
    39  H    6.995387   6.748377   5.994202   6.136423   1.097272
    40  H    8.206651   7.537446   6.855112   7.283336   1.094348
    41  H    8.232869   7.914112   6.874355   7.061902   2.172988
    42  H    7.873742   7.116381   6.156735   6.662541   2.171837
    43  H    4.502663   4.536235   3.564880   3.503284   2.930647
    44  H    7.678198   7.439358   6.165997   6.298582   4.333524
    45  H    6.253574   6.507943   5.145476   4.902048   5.835306
    46  O    4.101743   5.448750   4.461698   3.439851   8.167983
    47  H    4.888755   6.380691   5.404733   4.322272   8.752100
    48  H    4.241814   5.387107   4.488824   3.637677   8.700770
    49  Mo   3.151288   4.280315   3.127246   2.107406   6.111773
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505106   0.000000
    18  C    2.638595   1.383758   0.000000
    19  N    2.557983   1.403582   2.211153   0.000000
    20  C    3.701719   2.264209   2.219902   1.367807   0.000000
    21  N    3.773141   2.289141   1.418618   2.221162   1.352516
    22  H   10.713137   9.949690   8.769529  10.588182   9.921768
    23  H    9.477006   8.682145   7.427964   9.377086   8.705039
    24  H    9.125328   8.477319   7.380959   9.213528   8.701136
    25  H   10.176313   9.128414   7.898286   9.472420   8.563352
    26  H    9.854243   8.934995   7.853647   9.308819   8.554179
    27  H    8.383259   7.151355   5.837357   7.374907   6.321157
    28  H    7.333904   6.555611   5.664463   7.022308   6.524373
    29  H    5.132091   4.136805   3.299788   4.472993   3.976397
    30  H    8.819309   8.154370   6.907558   9.007328   8.461949
    31  H   10.065220   9.462390   8.281838  10.297237   9.772179
    32  H    8.427545   7.930674   6.843508   8.844618   8.469528
    33  H    9.816498   8.886556   7.614508   9.418900   8.618152
    34  H    9.481990   8.693992   7.566526   9.272857   8.631091
    35  H    8.021538   6.873537   5.512956   7.257098   6.301723
    36  H    7.173083   6.457849   5.538347   7.021870   6.576864
    37  H    5.230327   4.239859   3.400581   4.558812   4.052554
    38  H    2.196561   2.828155   3.034680   4.163715   4.903138
    39  H    2.197609   2.833129   3.027527   4.184517   4.920151
    40  H    2.172921   3.477809   4.139361   4.707898   5.741739
    41  H    1.099819   2.136504   3.320329   2.857717   4.077838
    42  H    1.099785   2.135529   3.331972   2.833614   4.063832
    43  H    3.070941   2.220405   1.078123   3.268314   3.243903
    44  H    2.844668   2.155072   3.193345   1.014678   2.121131
    45  H    4.677294   3.299312   3.269045   2.169349   1.078169
    46  O    7.611402   6.121348   5.122464   5.693923   4.345887
    47  H    8.148551   6.656771   5.709708   6.153140   4.801348
    48  H    8.115745   6.631270   5.679497   6.142632   4.801820
    49  Mo   5.746881   4.327563   3.136794   4.297108   3.150895
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.758722   0.000000
    23  H    7.455721   1.773545   0.000000
    24  H    7.552138   1.769738   1.777236   0.000000
    25  H    7.501479   2.498742   2.538039   3.101126   0.000000
    26  H    7.592320   2.501020   3.098659   2.555559   1.757356
    27  H    5.217474   4.739943   3.609549   4.534495   2.844895
    28  H    5.652495   4.289065   4.032844   3.001314   3.836839
    29  H    3.192120   6.372897   5.513361   5.030246   5.407955
    30  H    7.149199   6.562182   4.867603   6.178173   6.607056
    31  H    8.516736   8.036051   6.428911   7.822174   8.122100
    32  H    7.250380   8.199518   6.481190   7.606970   8.218465
    33  H    7.432443   7.797206   6.174004   7.724364   7.119500
    34  H    7.535035   9.210295   7.505839   8.906095   8.623872
    35  H    5.083909   6.279718   4.671516   5.943773   5.045864
    36  H    5.641706   9.811928   8.046807   9.063911   9.073928
    37  H    3.278302   9.656987   8.004635   8.677455   8.582497
    38  H    4.403405  10.089206   8.690307   8.532759   9.876334
    39  H    4.407026   9.221809   8.040200   7.549905   9.137752
    40  H    5.506881  10.930491   9.710030   9.257281  10.878638
    41  H    4.322056  10.968433   9.869159   9.335711  10.460721
    42  H    4.324397  11.701135  10.402256  10.139848  11.107875
    43  H    2.190649   8.084414   6.675053   6.670145   7.441539
    44  H    3.194410  11.514457  10.347790  10.120344  10.379913
    45  H    2.169119  10.394661   9.237569   9.285911   8.822648
    46  O    3.838921   8.277980   7.137910   7.795434   6.199241
    47  H    4.406428   8.202469   7.243803   7.809154   5.978815
    48  H    4.393051   9.014152   7.821407   8.607513   6.917831
    49  Mo   2.113253   7.525570   6.185682   6.660073   5.947304
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.934570   0.000000
    28  H    2.740672   4.221507   0.000000
    29  H    4.914994   4.253956   2.567029   0.000000
    30  H    7.620824   5.282504   7.449046   7.258585   0.000000
    31  H    9.259771   6.785038   9.218639   8.959599   1.773426
    32  H    9.130341   6.583492   8.569860   7.956653   1.777603
    33  H    8.488082   5.276267   8.615407   8.136907   2.536560
    34  H    9.857785   6.566728   9.600131   8.767602   3.098881
    35  H    6.229306   2.610738   6.079607   5.443277   3.402336
    36  H    9.980291   6.634478   9.016147   7.562774   4.193170
    37  H    9.206327   5.940914   7.794231   5.820868   5.584172
    38  H    9.743760   8.108300   7.450732   5.611043   7.279075
    39  H    8.718253   7.759866   6.226113   4.599275   7.681078
    40  H   10.485505   9.374667   7.977428   6.255957   8.813655
    41  H    9.965025   8.856172   7.332852   5.213439   9.661540
    42  H   10.866202   9.164148   8.388162   6.117943   9.352282
    43  H    7.438263   5.498745   5.324790   3.281324   6.014420
    44  H   10.151785   8.316777   7.815758   5.290085   9.995302
    45  H    8.865530   6.539921   7.008763   4.539252   9.117158
    46  O    6.928306   3.624177   6.327946   4.860074   7.298547
    47  H    6.633018   3.704007   6.201645   4.944106   7.963988
    48  H    7.776864   4.287912   7.278408   5.782139   7.527143
    49  Mo   6.428335   3.347719   5.188810   3.344063   6.069604
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770792   0.000000
    33  H    2.502354   3.100419   0.000000
    34  H    2.502002   2.556938   1.756305   0.000000
    35  H    4.639724   4.374108   2.907038   3.988965   0.000000
    36  H    4.384660   3.188680   3.799224   2.664650   4.220756
    37  H    6.406199   5.082494   5.395912   4.883981   4.253292
    38  H    8.378762   6.669435   8.557836   8.065263   7.265748
    39  H    9.030228   7.446220   9.169314   8.990186   7.484568
    40  H    9.958873   8.263425  10.250694   9.801708   8.837591
    41  H   10.984480   9.375427  10.722525  10.480626   8.772254
    42  H   10.465238   8.781700  10.215432   9.712961   8.593560
    43  H    7.427643   5.975635   6.982773   6.960658   5.022757
    44  H   11.252702   9.771800  10.372158  10.166919   8.237695
    45  H   10.394243   9.185349   9.024389   9.096142   6.655846
    46  O    8.503842   7.924543   6.510082   7.194698   3.994465
    47  H    9.225415   8.720646   7.213720   8.029830   4.622237
    48  H    8.565587   8.045508   6.430061   7.017947   4.233054
    49  Mo   7.453716   6.546720   5.962632   6.445200   3.318456
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564547   0.000000
    38  H    5.879965   4.630101   0.000000
    39  H    7.062628   5.644227   1.783258   0.000000
    40  H    7.641719   6.306591   1.767970   1.767318   0.000000
    41  H    8.225388   6.218683   3.094426   2.537069   2.492029
    42  H    7.252556   5.332817   2.536846   3.094333   2.488850
    43  H    5.094911   3.367681   2.718759   2.695192   4.012801
    44  H    7.838148   5.368010   4.727841   4.756038   5.000322
    45  H    7.127249   4.594921   5.959262   5.981536   6.768940
    46  O    6.361179   4.753122   7.960165   7.985586   9.256053
    47  H    7.310987   5.695018   8.637016   8.500638   9.834076
    48  H    6.233642   4.760366   8.412155   8.612071   9.781179
    49  Mo   5.200191   3.374469   5.886269   5.884783   7.205967
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760290   0.000000
    43  H    3.807105   3.827736   0.000000
    44  H    2.907436   2.866945   4.226000   0.000000
    45  H    4.963097   4.942819   4.254827   2.564354   0.000000
    46  O    8.112213   8.093686   5.423676   6.435869   4.039940
    47  H    8.544588   8.684703   6.042314   6.841064   4.389978
    48  H    8.681634   8.492184   6.000549   6.835057   4.409515
    49  Mo   6.324235   6.331392   3.283997   5.220670   3.414401
                   46         47         48         49
    46  O    0.000000
    47  H    0.978903   0.000000
    48  H    0.978587   1.614184   0.000000
    49  Mo   2.165947   2.839845   2.831059   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.556813   -2.696687    2.187438
      2          6           0       -4.102044   -3.241293    0.804955
      3          6           0       -2.732970   -2.761799    0.410112
      4          6           0       -2.323004   -1.718494   -0.400470
      5          7           0       -1.545303   -3.312397    0.916630
      6          6           0       -0.473420   -2.626833    0.419296
      7          7           0       -0.911214   -1.630318   -0.388814
      8          6           0       -2.989720    4.120885    2.088481
      9          6           0       -2.722599    4.317691    0.570174
     10          6           0       -1.616093    3.436302    0.061593
     11          6           0       -1.626142    2.145254   -0.435000
     12          7           0       -0.261150    3.799769    0.092173
     13          6           0        0.502873    2.763188   -0.358455
     14          7           0       -0.301543    1.721280   -0.687606
     15          6           0        4.059809    0.010617    3.433101
     16          6           0        4.814626   -0.412701    2.155845
     17          6           0        3.929531   -0.471006    0.939888
     18          6           0        2.575593   -0.240970    0.770413
     19          7           0        4.405687   -0.794605   -0.340191
     20          6           0        3.371558   -0.763579   -1.234901
     21          7           0        2.229477   -0.428526   -0.592490
     22          1           0       -5.561645   -3.065192    2.417763
     23          1           0       -4.587561   -1.600710    2.189911
     24          1           0       -3.889047   -3.023135    2.994495
     25          1           0       -4.816347   -2.925010    0.036883
     26          1           0       -4.123686   -4.339421    0.816603
     27          1           0       -2.938001   -1.041318   -0.971556
     28          1           0       -1.492632   -4.105175    1.547335
     29          1           0        0.556506   -2.848020    0.647206
     30          1           0       -3.279439    3.086357    2.307248
     31          1           0       -3.805935    4.776717    2.409848
     32          1           0       -2.106569    4.365818    2.690951
     33          1           0       -3.636494    4.095985    0.007834
     34          1           0       -2.484075    5.370802    0.370299
     35          1           0       -2.474491    1.499894   -0.592939
     36          1           0        0.093651    4.696749    0.406834
     37          1           0        1.578217    2.780324   -0.429995
     38          1           0        3.622340    1.011121    3.328903
     39          1           0        3.261021   -0.698751    3.683580
     40          1           0        4.751898    0.039212    4.280328
     41          1           0        5.278730   -1.397289    2.313320
     42          1           0        5.638858    0.290924    1.968550
     43          1           0        1.846535    0.042370    1.512399
     44          1           0        5.368939   -1.017959   -0.567853
     45          1           0        3.467680   -0.973446   -2.288070
     46          8           0       -0.359868   -0.359880   -3.425844
     47          1           0       -0.624994   -1.195984   -3.860457
     48          1           0       -0.333506    0.378034   -4.068044
     49         42           0        0.275957   -0.189851   -1.362318
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1866308      0.1500733      0.1177955
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2051.9326678876 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12995 LenP2D=   51048.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999939    0.003628    0.005355    0.008982 Ang=   1.27 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92566029     A.U. after   17 cycles
            NFock= 17  Conv=0.77D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12995 LenP2D=   51048.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000114407   -0.000150289   -0.000102968
      3        6           0.000257471    0.000617279    0.000549256
      4        6           0.000053440    0.000212815    0.000034476
      5        7          -0.000211223   -0.000614074   -0.000633169
      6        6          -0.000087147    0.000988946    0.000688853
      7        7          -0.000408855   -0.001160686   -0.000579116
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000070561    0.000053549    0.000156505
     10        6          -0.000435790    0.000178871   -0.001037075
     11        6           0.000647187   -0.000271571    0.001228687
     12        7          -0.000138688    0.000201594    0.000567525
     13        6           0.000428293   -0.000986877    0.000223648
     14        7          -0.000022780    0.000908623   -0.000897552
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000075502    0.000139628   -0.000088987
     17        6           0.000520942    0.000570415   -0.000342922
     18        6          -0.000289749   -0.000449448   -0.000191484
     19        7          -0.000234442   -0.000474223    0.000027727
     20        6           0.000291403    0.000169396   -0.000304307
     21        7          -0.000430940    0.000690743    0.000607664
     22        1          -0.000150233   -0.000085190    0.000059245
     23        1          -0.000004698   -0.000118740    0.000000204
     24        1          -0.000016886   -0.000028981   -0.000008987
     25        1           0.000034577   -0.000022091   -0.000002064
     26        1          -0.000087863   -0.000008447   -0.000092624
     27        1          -0.000031386   -0.000149350   -0.000277539
     28        1          -0.000028102   -0.000072560   -0.000114353
     29        1          -0.000017099   -0.000046191    0.000079672
     30        1           0.000031791    0.000050686   -0.000010638
     31        1           0.000039501   -0.000001670   -0.000026337
     32        1           0.000117880    0.000012233    0.000019679
     33        1           0.000016792   -0.000058155    0.000117198
     34        1           0.000013567   -0.000003272   -0.000039494
     35        1          -0.000082549   -0.000021509   -0.000140248
     36        1           0.000008819    0.000005814   -0.000079982
     37        1           0.000063149    0.000044006   -0.000005969
     38        1           0.000017072    0.000084359   -0.000017559
     39        1           0.000105450    0.000022970   -0.000087710
     40        1          -0.000005661    0.000031672    0.000055336
     41        1          -0.000046088    0.000061144    0.000063876
     42        1           0.000009719   -0.000061087    0.000065665
     43        1           0.000068840   -0.000138707    0.000090326
     44        1           0.000000108   -0.000028659    0.000080620
     45        1          -0.000093482   -0.000107351    0.000065035
     46        8          -0.000669493    0.000114994   -0.000963147
     47        1           0.000064949    0.000010969    0.000200767
     48        1          -0.000095572   -0.000393176   -0.000081634
     49       42           0.000576665    0.000142084    0.000966847
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001228687 RMS     0.000344025

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001098149 RMS     0.000183806
 Search for a local minimum.
 Step number  22 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22
 DE= -6.78D-05 DEPred=-2.84D-05 R= 2.39D+00
 TightC=F SS=  1.41D+00  RLast= 2.96D-01 DXNew= 3.0514D+00 8.8761D-01
 Trust test= 2.39D+00 RLast= 2.96D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00027   0.00202   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00294   0.00480   0.00527   0.00607   0.00725
     Eigenvalues ---    0.00760   0.01255   0.01375   0.01397   0.01436
     Eigenvalues ---    0.01582   0.01607   0.01724   0.01857   0.01866
     Eigenvalues ---    0.01878   0.01906   0.02036   0.02131   0.02165
     Eigenvalues ---    0.02212   0.02261   0.02332   0.02719   0.02821
     Eigenvalues ---    0.03113   0.03421   0.04007   0.04042   0.04154
     Eigenvalues ---    0.04464   0.05256   0.05302   0.05333   0.05349
     Eigenvalues ---    0.05363   0.05368   0.05558   0.05561   0.05571
     Eigenvalues ---    0.05910   0.09369   0.09422   0.09483   0.09606
     Eigenvalues ---    0.12670   0.12868   0.12910   0.13184   0.14035
     Eigenvalues ---    0.14392   0.14575   0.15115   0.15884   0.15939
     Eigenvalues ---    0.15967   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16007   0.16010   0.16021   0.16032   0.16039
     Eigenvalues ---    0.16083   0.16189   0.18533   0.20348   0.21799
     Eigenvalues ---    0.21967   0.22768   0.22801   0.23249   0.23264
     Eigenvalues ---    0.23833   0.23883   0.24507   0.24967   0.25681
     Eigenvalues ---    0.26713   0.27385   0.27487   0.28139   0.31863
     Eigenvalues ---    0.32171   0.32269   0.33718   0.33729   0.33763
     Eigenvalues ---    0.33786   0.33841   0.33926   0.34028   0.34036
     Eigenvalues ---    0.34095   0.34112   0.34202   0.34212   0.34249
     Eigenvalues ---    0.34271   0.34463   0.35758   0.36075   0.36197
     Eigenvalues ---    0.36326   0.36366   0.36393   0.39174   0.39523
     Eigenvalues ---    0.40352   0.42717   0.42848   0.43065   0.45355
     Eigenvalues ---    0.45420   0.45451   0.45547   0.45579   0.45588
     Eigenvalues ---    0.49330   0.49927   0.50513   0.53104   0.54294
     Eigenvalues ---    0.54534   0.55275   0.594121000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-3.14027166D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.92677    0.43528    3.04240   -8.34635    4.94190
 Iteration  1 RMS(Cart)=  0.04906286 RMS(Int)=  0.00129524
 Iteration  2 RMS(Cart)=  0.00140549 RMS(Int)=  0.00096753
 New curvilinear step failed, DQL= 9.19D-06 SP=-1.12D-01.
 ITry= 1 IFail=1 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04465895 RMS(Int)=  0.00120796
 Iteration  2 RMS(Cart)=  0.00118307 RMS(Int)=  0.00095845
 New curvilinear step failed, DQL= 6.86D-06 SP=-1.35D-01.
 ITry= 2 IFail=1 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04046264 RMS(Int)=  0.00113742
 Iteration  2 RMS(Cart)=  0.00099273 RMS(Int)=  0.00094931
 New curvilinear step failed, DQL= 5.08D-06 SP=-1.63D-01.
 ITry= 3 IFail=1 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03660314 RMS(Int)=  0.00108122
 Iteration  2 RMS(Cart)=  0.00083223 RMS(Int)=  0.00093998
 New curvilinear step failed, DQL= 3.61D-06 SP=-2.06D-01.
 ITry= 4 IFail=1 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03319871 RMS(Int)=  0.00103651
 Iteration  2 RMS(Cart)=  0.00070028 RMS(Int)=  0.00093033
 New curvilinear step failed, DQL= 2.57D-06 SP=-2.65D-01.
 ITry= 5 IFail=1 DXMaxC= 2.06D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03039973 RMS(Int)=  0.00100085
 Iteration  2 RMS(Cart)=  0.00059667 RMS(Int)=  0.00092029
 New curvilinear step failed, DQL= 2.26D-06 SP=-2.78D-01.
 ITry= 6 IFail=1 DXMaxC= 1.91D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02837846 RMS(Int)=  0.00097244
 Iteration  2 RMS(Cart)=  0.00052316 RMS(Int)=  0.00090977
 New curvilinear step failed, DQL= 2.66D-06 SP=-2.18D-01.
 ITry= 7 IFail=1 DXMaxC= 1.76D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02728727 RMS(Int)=  0.00095043
 Iteration  2 RMS(Cart)=  0.00048158 RMS(Int)=  0.00089872
 New curvilinear step failed, DQL= 3.30D-06 SP=-1.63D-01.
 ITry= 8 IFail=1 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02720720 RMS(Int)=  0.00093556
 Iteration  2 RMS(Cart)=  0.00047266 RMS(Int)=  0.00088711
 New curvilinear step failed, DQL= 4.13D-06 SP=-1.22D-01.
 ITry= 9 IFail=1 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02818074 RMS(Int)=  0.00093019
 Iteration  2 RMS(Cart)=  0.00050343 RMS(Int)=  0.00087492
 New curvilinear step failed, DQL= 5.17D-06 SP=-9.22D-02.
 ITry=10 IFail=1 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00981258 RMS(Int)=  0.01039676 XScale=  5.01589860
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00981408 RMS(Int)=  0.00782927 XScale=  2.50939878
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00982079 RMS(Int)=  0.00528303 XScale=  1.67353384
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00983949 RMS(Int)=  0.00280239 XScale=  1.25516929
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00989935 RMS(Int)=  0.00101351 XScale=  1.00321103
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00050956 RMS(Int)=  0.00096463 XScale=  1.00168193
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000690 RMS(Int)=  0.00096460 XScale=  1.00182937
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00000691 RMS(Int)=  0.00096456 XScale=  1.00197751
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00000692 RMS(Int)=  0.00096454 XScale=  1.00212652
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00000694 RMS(Int)=  0.00096451 XScale=  1.00227669
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00000699 RMS(Int)=  0.00096450 XScale=  1.00242883
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000045 RMS(Int)=  0.00096450 XScale=  1.00243012
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00096450 XScale=  1.00242999
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002198 RMS(Int)=  0.00002849 XScale=  5.05231750
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002197 RMS(Int)=  0.00002164 XScale=  2.52632158
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002196 RMS(Int)=  0.00001494 XScale=  1.68433164
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002194 RMS(Int)=  0.00000872 XScale=  1.26334527
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002190 RMS(Int)=  0.00000519 XScale=  1.01076299
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000519 XScale=  1.01079604
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00047  -0.00032   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00040  -0.00029   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00005   0.00003   0.00000   0.00000   5.81251
    X8       -3.86642   0.00026   0.00024   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00003   0.00009   0.00000   0.00000   7.95291
    Z8        5.10348   0.00001  -0.00002   0.00000   0.00000   5.10348
   X15        9.87685   0.00010   0.00008   0.00000   0.00000   9.87685
   Y15        0.52824   0.00024   0.00020   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00024  -0.00001   0.00000   0.00000   4.60240
    R1        2.93648   0.00003  -0.00048   0.00026  -0.00028   2.93620
    R2        2.06883   0.00018  -0.00011   0.00016   0.00004   2.06887
    R3        2.07192  -0.00012   0.00009  -0.00006   0.00003   2.07194
    R4        2.07338  -0.00001   0.00009  -0.00017  -0.00007   2.07331
    R5        2.84099  -0.00038  -0.00030  -0.00003   0.00016   2.84115
    R6        2.07026  -0.00003   0.00007  -0.00001   0.00006   2.07032
    R7        2.07568   0.00001   0.00012  -0.00003   0.00009   2.07577
    R8        2.61411  -0.00015  -0.00003   0.00007   0.00036   2.61447
    R9        2.65254  -0.00025   0.00066  -0.00095  -0.00021   2.65233
   R10        2.67318  -0.00031   0.00006   0.00069   0.00104   2.67423
   R11        2.03786   0.00004  -0.00017   0.00040   0.00023   2.03810
   R12        2.58158  -0.00019  -0.00110   0.00081  -0.00016   2.58143
   R13        1.91699  -0.00002   0.00009  -0.00011  -0.00002   1.91697
   R14        2.56178  -0.00031   0.00093  -0.00086   0.00009   2.56187
   R15        2.03671  -0.00001  -0.00002   0.00012   0.00009   2.03681
   R16        3.97832  -0.00004  -0.00085   0.00162   0.00126   3.97959
   R17        2.93689  -0.00004   0.00001  -0.00008  -0.00009   2.93681
   R18        2.07185  -0.00006   0.00007  -0.00001   0.00006   2.07191
   R19        2.06975  -0.00004  -0.00007   0.00000  -0.00007   2.06968
   R20        2.07261   0.00012   0.00004  -0.00005  -0.00001   2.07260
   R21        2.84079   0.00019  -0.00008   0.00084   0.00033   2.84113
   R22        2.07059  -0.00004   0.00008   0.00003   0.00011   2.07070
   R23        2.07516   0.00001   0.00006  -0.00004   0.00002   2.07518
   R24        2.61405  -0.00017   0.00002  -0.00048   0.00000   2.61405
   R25        2.65163   0.00013   0.00005   0.00075   0.00044   2.65206
   R26        2.67122  -0.00008   0.00128  -0.00067   0.00064   2.67186
   R27        2.03629   0.00007  -0.00002  -0.00012  -0.00014   2.03615
   R28        2.57814   0.00054  -0.00014  -0.00096  -0.00172   2.57642
   R29        1.91737  -0.00001  -0.00004   0.00016   0.00012   1.91748
   R30        2.56404  -0.00033   0.00032   0.00042   0.00070   2.56474
   R31        2.03685   0.00006  -0.00024   0.00037   0.00012   2.03698
   R32        3.98242   0.00002   0.00080  -0.00076  -0.00010   3.98232
   R33        2.91553   0.00014  -0.00084   0.00005  -0.00061   2.91491
   R34        2.07289   0.00007   0.00023   0.00007   0.00029   2.07318
   R35        2.07354  -0.00012   0.00004  -0.00027  -0.00022   2.07332
   R36        2.06802   0.00003  -0.00003   0.00001  -0.00002   2.06800
   R37        2.84424   0.00019   0.00014  -0.00029  -0.00032   2.84392
   R38        2.07836  -0.00007  -0.00007  -0.00012  -0.00018   2.07817
   R39        2.07829  -0.00005   0.00023   0.00001   0.00023   2.07853
   R40        2.61492   0.00031  -0.00018  -0.00001  -0.00069   2.61423
   R41        2.65239  -0.00003   0.00034   0.00006   0.00058   2.65296
   R42        2.68080  -0.00011   0.00127  -0.00039   0.00054   2.68134
   R43        2.03736   0.00001  -0.00015   0.00011  -0.00004   2.03732
   R44        2.58478   0.00000  -0.00028   0.00003   0.00003   2.58481
   R45        1.91746  -0.00003   0.00000  -0.00007  -0.00007   1.91739
   R46        2.55589   0.00029  -0.00073   0.00027  -0.00044   2.55544
   R47        2.03744  -0.00003   0.00005  -0.00002   0.00004   2.03748
   R48        3.99347  -0.00010   0.00113  -0.00282  -0.00199   3.99149
   R49        1.84986  -0.00011   0.00005  -0.00004   0.00001   1.84987
   R50        1.84926  -0.00023   0.00121  -0.00089   0.00032   1.84958
   R51        4.09305   0.00110   0.00033   0.00483   0.00515   4.09820
    A1        1.91540  -0.00003  -0.00017  -0.00020  -0.00037   1.91503
    A2        1.93965   0.00002   0.00011   0.00015   0.00026   1.93991
    A3        1.95198  -0.00002   0.00078  -0.00049   0.00029   1.95227
    A4        1.88626   0.00001  -0.00003  -0.00009  -0.00011   1.88614
    A5        1.87938   0.00001  -0.00045   0.00048   0.00003   1.87941
    A6        1.88896   0.00002  -0.00029   0.00017  -0.00011   1.88885
    A7        1.96968  -0.00064   0.00189  -0.00169   0.00133   1.97101
    A8        1.90895   0.00022  -0.00035   0.00102   0.00043   1.90938
    A9        1.91260   0.00020   0.00025  -0.00055  -0.00069   1.91191
   A10        1.89394   0.00016  -0.00176   0.00187  -0.00024   1.89370
   A11        1.91728   0.00022  -0.00009  -0.00049  -0.00093   1.91635
   A12        1.85794  -0.00013  -0.00008  -0.00003   0.00004   1.85798
   A13        2.29739   0.00010  -0.00031   0.00069   0.00060   2.29799
   A14        2.15393  -0.00029   0.00070  -0.00106  -0.00040   2.15353
   A15        1.83023   0.00019   0.00003   0.00018   0.00001   1.83024
   A16        1.91554  -0.00024   0.00047  -0.00062  -0.00004   1.91551
   A17        2.23305   0.00016  -0.00001  -0.00059  -0.00068   2.23237
   A18        2.13458   0.00008  -0.00043   0.00120   0.00068   2.13526
   A19        1.91311  -0.00013  -0.00050   0.00048   0.00011   1.91322
   A20        2.18320   0.00006   0.00028  -0.00016   0.00006   2.18327
   A21        2.18681   0.00008   0.00025  -0.00031  -0.00013   2.18668
   A22        1.90977  -0.00002   0.00105  -0.00069   0.00045   1.91022
   A23        2.17707  -0.00008   0.00026  -0.00004   0.00019   2.17726
   A24        2.19631   0.00010  -0.00131   0.00072  -0.00063   2.19569
   A25        1.85604   0.00020  -0.00104   0.00067  -0.00050   1.85554
   A26        2.21635  -0.00020  -0.00172   0.00154   0.00024   2.21659
   A27        2.20995   0.00000   0.00208  -0.00179   0.00042   2.21037
   A28        1.93890   0.00002   0.00005   0.00019   0.00024   1.93914
   A29        1.91656  -0.00001  -0.00019   0.00012  -0.00007   1.91648
   A30        1.94977  -0.00004   0.00073  -0.00101  -0.00028   1.94949
   A31        1.88550   0.00001   0.00003  -0.00010  -0.00007   1.88543
   A32        1.89009   0.00000  -0.00009   0.00006  -0.00003   1.89006
   A33        1.88092   0.00002  -0.00057   0.00078   0.00022   1.88113
   A34        1.96360   0.00013   0.00197   0.00071   0.00174   1.96534
   A35        1.90965  -0.00010  -0.00057   0.00026   0.00015   1.90980
   A36        1.91409  -0.00001  -0.00015  -0.00072  -0.00080   1.91329
   A37        1.89828   0.00001  -0.00222   0.00205   0.00011   1.89839
   A38        1.91858  -0.00007   0.00077  -0.00191  -0.00084   1.91774
   A39        1.85646   0.00005   0.00007  -0.00040  -0.00047   1.85600
   A40        2.29604   0.00005  -0.00120   0.00098   0.00050   2.29654
   A41        2.15497   0.00007   0.00169  -0.00072  -0.00010   2.15487
   A42        1.83029  -0.00012  -0.00035  -0.00026  -0.00031   1.82998
   A43        1.91482   0.00016   0.00109  -0.00064  -0.00007   1.91475
   A44        2.23611  -0.00004  -0.00154   0.00124  -0.00004   2.23607
   A45        2.13166  -0.00011   0.00044  -0.00050   0.00018   2.13184
   A46        1.91426   0.00000  -0.00030   0.00104   0.00065   1.91492
   A47        2.18147   0.00004   0.00005  -0.00076  -0.00067   2.18080
   A48        2.18744  -0.00003   0.00026  -0.00029   0.00000   2.18744
   A49        1.90875  -0.00018   0.00144  -0.00162   0.00005   1.90880
   A50        2.17554   0.00005   0.00018   0.00034   0.00043   2.17597
   A51        2.19887   0.00014  -0.00162   0.00125  -0.00047   2.19840
   A52        1.85655   0.00016  -0.00185   0.00153  -0.00024   1.85631
   A53        2.19692  -0.00009  -0.00245   0.00101   0.00057   2.19748
   A54        2.22885  -0.00008   0.00378  -0.00232  -0.00038   2.22848
   A55        1.94629  -0.00003   0.00042  -0.00010   0.00031   1.94661
   A56        1.94739  -0.00010   0.00024  -0.00075  -0.00051   1.94688
   A57        1.91631   0.00009   0.00044  -0.00003   0.00042   1.91673
   A58        1.89760   0.00008  -0.00073   0.00052  -0.00021   1.89739
   A59        1.87751  -0.00004  -0.00076  -0.00025  -0.00101   1.87650
   A60        1.87607   0.00000   0.00034   0.00066   0.00099   1.87706
   A61        1.97333   0.00000   0.00084  -0.00125  -0.00095   1.97238
   A62        1.91086  -0.00011   0.00078  -0.00015   0.00095   1.91181
   A63        1.90933   0.00003  -0.00044   0.00016  -0.00030   1.90904
   A64        1.90620   0.00002  -0.00028   0.00031   0.00019   1.90638
   A65        1.90490   0.00005  -0.00106   0.00079  -0.00009   1.90480
   A66        1.85551   0.00000   0.00011   0.00024   0.00027   1.85578
   A67        2.30217  -0.00019   0.00282  -0.00138   0.00071   2.30288
   A68        2.14866   0.00027  -0.00290   0.00114  -0.00100   2.14766
   A69        1.83233  -0.00008   0.00005   0.00025   0.00030   1.83263
   A70        1.91177   0.00010  -0.00009  -0.00029  -0.00017   1.91160
   A71        2.24089  -0.00016   0.00133  -0.00025   0.00102   2.24191
   A72        2.13052   0.00006  -0.00132   0.00052  -0.00086   2.12966
   A73        1.91224   0.00004  -0.00024  -0.00005  -0.00037   1.91187
   A74        2.18637  -0.00008   0.00016   0.00002   0.00022   2.18659
   A75        2.18457   0.00005   0.00006   0.00004   0.00014   2.18472
   A76        1.91065   0.00006   0.00072  -0.00031   0.00018   1.91083
   A77        2.17382   0.00006  -0.00084   0.00026  -0.00047   2.17335
   A78        2.19872  -0.00011   0.00011   0.00006   0.00029   2.19901
   A79        1.85777  -0.00012  -0.00044   0.00041   0.00008   1.85785
   A80        2.16589   0.00049   0.00063  -0.00108  -0.00171   2.16417
   A81        2.25950  -0.00037  -0.00024   0.00066   0.00163   2.26113
   A82        1.93906  -0.00010   0.00113  -0.00034   0.00065   1.93971
   A83        2.17674  -0.00043   0.00988  -0.01259  -0.00285   2.17390
   A84        2.16291   0.00053  -0.00832   0.01255   0.00409   2.16700
   A85        1.89433   0.00027  -0.00574  -0.00083  -0.00726   1.88708
   A86        1.84997   0.00037   0.00899   0.00083   0.00806   1.85802
   A87        1.79394  -0.00068   0.03648  -0.04032  -0.00795   1.78599
   A88        1.81225  -0.00062  -0.00978   0.00488  -0.00159   1.81066
   A89        1.87106   0.00048  -0.00627   0.05006   0.04933   1.92039
   A90        2.22630   0.00024  -0.03223  -0.01450  -0.03962   2.18668
    D1        3.12856  -0.00001  -0.00066   0.00147   0.00085   3.12941
    D2        1.01850   0.00006   0.00058  -0.00050  -0.00003   1.01847
    D3       -1.01209  -0.00003   0.00073  -0.00074   0.00007  -1.01202
    D4        1.04322  -0.00001  -0.00058   0.00161   0.00106   1.04428
    D5       -1.06685   0.00005   0.00065  -0.00036   0.00018  -1.06667
    D6       -3.09743  -0.00003   0.00080  -0.00060   0.00028  -3.09715
    D7       -1.07003  -0.00003  -0.00083   0.00163   0.00083  -1.06921
    D8        3.10309   0.00003   0.00040  -0.00035  -0.00005   3.10303
    D9        1.07250  -0.00005   0.00055  -0.00058   0.00005   1.07255
   D10       -1.69555  -0.00010  -0.02458   0.01673  -0.00812  -1.70367
   D11        1.37479   0.00000  -0.01588   0.01246  -0.00341   1.37138
   D12        0.42304  -0.00013  -0.02503   0.01822  -0.00688   0.41616
   D13       -2.78981  -0.00003  -0.01632   0.01395  -0.00217  -2.79198
   D14        2.44771  -0.00007  -0.02617   0.01898  -0.00747   2.44024
   D15       -0.76513   0.00003  -0.01746   0.01471  -0.00277  -0.76790
   D16        3.07835  -0.00015   0.00314  -0.00437  -0.00059   3.07776
   D17       -0.05744  -0.00016   0.00701  -0.00319   0.00387  -0.05357
   D18       -0.00172  -0.00022  -0.00442  -0.00064  -0.00464  -0.00636
   D19       -3.13751  -0.00023  -0.00054   0.00054  -0.00017  -3.13769
   D20       -3.09239   0.00032  -0.00038   0.00494   0.00405  -3.08835
   D21        0.06040   0.00004  -0.00480   0.00287  -0.00216   0.05824
   D22       -0.00588   0.00040   0.00632   0.00167   0.00771   0.00183
   D23       -3.13627   0.00011   0.00190  -0.00040   0.00150  -3.13477
   D24        0.00863  -0.00003   0.00098  -0.00060  -0.00004   0.00860
   D25       -3.09078   0.00012   0.00761  -0.01127  -0.00445  -3.09523
   D26       -3.13837  -0.00002  -0.00263  -0.00170  -0.00421   3.14060
   D27        0.04541   0.00013   0.00400  -0.01237  -0.00862   0.03678
   D28        0.01164  -0.00044  -0.00597  -0.00213  -0.00808   0.00356
   D29       -3.13767  -0.00020  -0.00194  -0.00354  -0.00519   3.14033
   D30       -3.14118  -0.00015  -0.00154  -0.00006  -0.00185   3.14015
   D31       -0.00731   0.00008   0.00249  -0.00146   0.00104  -0.00627
   D32       -0.01226   0.00028   0.00305   0.00166   0.00494  -0.00732
   D33        3.08735   0.00012  -0.00365   0.01238   0.00933   3.09668
   D34        3.13716   0.00005  -0.00105   0.00309   0.00200   3.13916
   D35       -0.04642  -0.00011  -0.00775   0.01381   0.00639  -0.04003
   D36        1.00562   0.00021  -0.00766   0.01975   0.01296   1.01858
   D37        2.94305  -0.00020  -0.01714   0.02535   0.01172   2.95477
   D38       -0.97231  -0.00012  -0.01535  -0.01758  -0.03598  -1.00830
   D39       -2.08554   0.00039   0.00038   0.00692   0.00770  -2.07783
   D40       -0.14810  -0.00002  -0.00910   0.01251   0.00646  -0.14164
   D41        2.21972   0.00006  -0.00731  -0.03042  -0.04124   2.17848
   D42       -1.04989   0.00000   0.00286  -0.00334  -0.00057  -1.05046
   D43        1.06215   0.00002   0.00095  -0.00009   0.00082   1.06297
   D44        3.09221   0.00001   0.00061  -0.00085  -0.00011   3.09209
   D45       -3.13457  -0.00003   0.00291  -0.00341  -0.00059  -3.13516
   D46       -1.02253   0.00000   0.00100  -0.00016   0.00080  -1.02173
   D47        1.00752  -0.00002   0.00066  -0.00092  -0.00013   1.00739
   D48        1.06275  -0.00002   0.00328  -0.00382  -0.00063   1.06211
   D49       -3.10840   0.00000   0.00137  -0.00058   0.00076  -3.10764
   D50       -1.07834  -0.00001   0.00103  -0.00133  -0.00018  -1.07852
   D51        1.53806  -0.00007   0.02916  -0.04535  -0.01592   1.52214
   D52       -1.52715   0.00011   0.02710  -0.04540  -0.01784  -1.54498
   D53       -0.58047  -0.00002   0.03012  -0.04755  -0.01732  -0.59779
   D54        2.63750   0.00015   0.02806  -0.04761  -0.01923   2.61827
   D55       -2.60656  -0.00005   0.03089  -0.04717  -0.01636  -2.62291
   D56        0.61142   0.00013   0.02883  -0.04722  -0.01827   0.59315
   D57       -3.06328  -0.00024  -0.00561  -0.00425  -0.00935  -3.07263
   D58        0.04157   0.00015  -0.00634  -0.00105  -0.00724   0.03433
   D59        0.01241  -0.00038  -0.00373  -0.00422  -0.00770   0.00471
   D60        3.11726   0.00001  -0.00446  -0.00103  -0.00559   3.11167
   D61        3.07490   0.00007   0.00315   0.00319   0.00597   3.08087
   D62       -0.06165  -0.00003   0.00389   0.00456   0.00832  -0.05333
   D63       -0.00757   0.00020   0.00163   0.00309   0.00446  -0.00312
   D64        3.13906   0.00010   0.00237   0.00446   0.00681  -3.13731
   D65       -0.01282   0.00043   0.00452   0.00384   0.00820  -0.00463
   D66        3.08685   0.00023  -0.00175   0.00923   0.00701   3.09385
   D67       -3.12028   0.00006   0.00523   0.00083   0.00624  -3.11404
   D68       -0.02061  -0.00013  -0.00104   0.00621   0.00505  -0.01556
   D69       -0.00024   0.00006   0.00117  -0.00078   0.00055   0.00031
   D70       -3.13481  -0.00009  -0.00274   0.00229  -0.00027  -3.13508
   D71        3.13629   0.00017   0.00042  -0.00216  -0.00181   3.13447
   D72        0.00171   0.00001  -0.00348   0.00092  -0.00263  -0.00092
   D73        0.00784  -0.00029  -0.00342  -0.00183  -0.00525   0.00259
   D74       -3.09082  -0.00009   0.00327  -0.00745  -0.00407  -3.09488
   D75       -3.14089  -0.00014   0.00055  -0.00496  -0.00441   3.13788
   D76        0.04364   0.00006   0.00724  -0.01058  -0.00323   0.04041
   D77       -0.69078   0.00028  -0.00810   0.03928   0.03187  -0.65891
   D78       -2.65342   0.00005  -0.01154   0.03641   0.02645  -2.62697
   D79        1.23563  -0.00015   0.02735   0.01626   0.04287   1.27850
   D80        2.39997   0.00005  -0.01598   0.04593   0.03044   2.43041
   D81        0.43733  -0.00019  -0.01942   0.04306   0.02501   0.46234
   D82       -1.95681  -0.00038   0.01948   0.02291   0.04144  -1.91537
   D83       -1.05846  -0.00005  -0.00226   0.00038  -0.00180  -1.06027
   D84        3.09519   0.00000  -0.00304   0.00095  -0.00208   3.09311
   D85        1.06830   0.00004  -0.00336   0.00066  -0.00278   1.06552
   D86        1.06734  -0.00004  -0.00273   0.00045  -0.00221   1.06514
   D87       -1.06219   0.00000  -0.00351   0.00102  -0.00249  -1.06467
   D88       -3.08908   0.00005  -0.00383   0.00073  -0.00318  -3.09226
   D89       -3.13771  -0.00004  -0.00187   0.00078  -0.00102  -3.13872
   D90        1.01595   0.00000  -0.00265   0.00135  -0.00130   1.01465
   D91       -1.01094   0.00004  -0.00297   0.00105  -0.00199  -1.01293
   D92       -0.02452   0.00003   0.02748   0.03009   0.05734   0.03282
   D93        3.10864   0.00020   0.02674   0.03129   0.05765  -3.11689
   D94        2.10762  -0.00010   0.02885   0.02927   0.05805   2.16567
   D95       -1.04240   0.00008   0.02811   0.03047   0.05836  -0.98404
   D96       -2.15377  -0.00005   0.02823   0.03016   0.05842  -2.09535
   D97        0.97939   0.00012   0.02750   0.03136   0.05874   1.03813
   D98        3.13956  -0.00006  -0.00561   0.00007  -0.00598   3.13358
   D99        0.00244   0.00001  -0.00772   0.00385  -0.00393  -0.00149
   D100       0.00528  -0.00021  -0.00496  -0.00097  -0.00625  -0.00096
   D101      -3.13184  -0.00014  -0.00708   0.00281  -0.00420  -3.13604
   D102      -3.13963   0.00006   0.00468   0.00029   0.00537  -3.13425
   D103       0.00254  -0.00001   0.00324   0.00380   0.00717   0.00971
   D104      -0.00453   0.00019   0.00413   0.00121   0.00562   0.00109
   D105       3.13764   0.00012   0.00269   0.00472   0.00742  -3.13813
   D106      -0.00418   0.00016   0.00405   0.00040   0.00468   0.00050
   D107      -3.13892   0.00010   0.00337   0.00186   0.00566  -3.13326
   D108       3.13328   0.00009   0.00598  -0.00310   0.00280   3.13608
   D109      -0.00146   0.00003   0.00530  -0.00164   0.00378   0.00232
   D110       0.00206  -0.00010  -0.00173  -0.00100  -0.00288  -0.00082
   D111       3.14078  -0.00001  -0.00156   0.00345   0.00163  -3.14078
   D112      -3.14010  -0.00002  -0.00029  -0.00451  -0.00468   3.13841
   D113      -0.00138   0.00006  -0.00012  -0.00006  -0.00017  -0.00155
   D114       0.00125  -0.00004  -0.00138   0.00037  -0.00106   0.00019
   D115       3.13550   0.00004  -0.00049  -0.00121  -0.00213   3.13337
   D116      -3.13742  -0.00012  -0.00155  -0.00417  -0.00564   3.14013
   D117      -0.00317  -0.00005  -0.00066  -0.00574  -0.00672  -0.00989
   D118      -1.08641  -0.00013   0.00173   0.00990   0.01197  -1.07444
   D119       0.90815   0.00005  -0.00529   0.01138   0.00641   0.91456
   D120       3.08984   0.00030  -0.03281   0.08048   0.04536   3.13520
   D121       2.06369  -0.00021   0.00080   0.01171   0.01320   2.07689
   D122      -2.22493  -0.00003  -0.00623   0.01320   0.00764  -2.21729
   D123      -0.04324   0.00022  -0.03375   0.08230   0.04659   0.00335
   D124      -0.60811   0.00008  -0.03138   0.07346   0.04209  -0.56602
   D125      -2.60304  -0.00010  -0.03452   0.07275   0.03437  -2.56868
   D126       1.52239   0.00009  -0.00786   0.02150   0.01751   1.53990
   D127       2.64408   0.00008  -0.06259   0.07808   0.01549   2.65957
   D128       0.64915  -0.00010  -0.06573   0.07737   0.00777   0.65691
   D129      -1.50861   0.00009  -0.03907   0.02612  -0.00909  -1.51770
         Item               Value     Threshold  Converged?
 Maximum Force            0.001098     0.000450     NO 
 RMS     Force            0.000181     0.000300     YES
 Maximum Displacement     0.265272     0.001800     NO 
 RMS     Displacement     0.049202     0.001200     NO 
 Predicted change in Energy=-1.728502D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.214978   -3.179107    1.625461
      3          6           0       -1.977543   -2.655752    0.950714
      4          6           0       -1.784085   -1.606342    0.070125
      5          7           0       -0.691884   -3.163833    1.193394
      6          6           0        0.227502   -2.442244    0.486229
      7          7           0       -0.404679   -1.468980   -0.214469
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.140715    4.403509    1.161747
     10          6           0       -1.149875    3.558722    0.410108
     11          6           0       -1.220816    2.259560   -0.059623
     12          7           0        0.155350    3.978662    0.110773
     13          6           0        0.832790    2.969734   -0.507256
     14          7           0        0.019305    1.890247   -0.629525
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.706411   -0.034547    1.003539
     17          6           0        4.577341   -0.135232    0.013642
     18          6           0        3.211054    0.034234    0.148985
     19          7           0        4.772948   -0.441715   -1.342346
     20          6           0        3.566958   -0.452168   -1.987652
     21          7           0        2.581750   -0.164760   -1.107068
     22          1           0       -4.304411   -3.050533    3.511601
     23          1           0       -3.450878   -1.553841    3.091237
     24          1           0       -2.550005   -2.950145    3.721318
     25          1           0       -4.086045   -2.888868    1.027740
     26          1           0       -3.196802   -4.277357    1.635981
     27          1           0       -2.529156   -0.954277   -0.357512
     28          1           0       -0.480151   -3.950113    1.798349
     29          1           0        1.289836   -2.624145    0.495062
     30          1           0       -2.241231    3.166202    2.979258
     31          1           0       -2.789596    4.838031    3.200948
     32          1           0       -1.057502    4.488145    3.084742
     33          1           0       -3.150926    4.147137    0.823433
     34          1           0       -1.991623    5.462988    0.914395
     35          1           0       -2.050759    1.575036    0.000311
     36          1           0        0.536113    4.893495    0.329161
     37          1           0        1.857233    3.030873   -0.836945
     38          1           0        4.698511    1.240041    2.481605
     39          1           0        4.563401   -0.505580    2.819546
     40          1           0        6.086545    0.343792    3.109244
     41          1           0        6.272875   -0.977154    1.003908
     42          1           0        6.406619    0.746893    0.673601
     43          1           0        2.651059    0.284027    1.035729
     44          1           0        5.670273   -0.629035   -1.777334
     45          1           0        3.437454   -0.660915   -3.037481
     46          8           0       -0.503937   -0.285391   -3.325371
     47          1           0       -0.825312   -1.147239   -3.660329
     48          1           0       -0.633885    0.421957   -3.989247
     49         42           0        0.499862   -0.001497   -1.424072
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553771   0.000000
     3  C    2.548521   1.503472   0.000000
     4  C    3.560912   2.634410   1.383519   0.000000
     5  N    3.325386   2.559866   1.403552   2.209166   0.000000
     6  C    4.448928   3.700200   2.263527   2.217736   1.366032
     7  N    4.592839   3.769304   2.289100   1.415140   2.221957
     8  C    6.996060   7.556400   7.084128   6.387536   7.645702
     9  C    7.411859   7.672361   7.064299   6.118589   7.704854
    10  C    7.115014   7.151229   6.292613   5.214950   6.783513
    11  C    6.212638   6.032851   5.074811   3.908875   5.591334
    12  N    8.076788   8.055249   7.019272   5.912303   7.273590
    13  C    7.885562   7.664277   6.455210   5.303006   6.545035
    14  N    6.775733   6.422141   5.210630   3.995981   5.419645
    15  C    9.117421   9.158529   7.919609   7.635524   6.959029
    16  C    9.683213   9.479780   8.118908   7.710339   7.125073
    17  C    8.892582   8.519587   7.085029   6.529555   6.191040
    18  C    7.697991   7.334809   5.899181   5.258243   5.152800
    19  N    9.535612   8.950315   7.465200   6.807797   6.610922
    20  C    8.875809   8.153860   6.650659   5.848095   5.967404
    21  N    7.697828   7.082023   5.588082   4.745993   5.000324
    22  H    1.094799   2.181954   3.482572   4.503498   4.293864
    23  H    1.096425   2.201281   2.822545   3.450808   3.715633
    24  H    1.097148   2.210708   2.844402   3.965306   3.144626
    25  H    2.178367   1.095566   2.122747   2.803733   3.409307
    26  H    2.182367   1.098451   2.141445   3.403233   2.776767
    27  H    3.922782   3.058169   2.216021   1.078514   3.265427
    28  H    3.429388   2.846685   2.153146   3.190652   1.014415
    29  H    5.339262   4.677514   3.299150   3.265805   2.169366
    30  H    5.926396   6.560784   6.170872   5.607960   6.757154
    31  H    7.510780   8.181541   7.866369   7.234850   8.512373
    32  H    7.506000   8.097589   7.512377   6.838027   7.890731
    33  H    7.162643   7.370292   6.904515   5.961397   7.722308
    34  H    8.508901   8.757169   8.118833   7.122590   8.728642
    35  H    5.391860   5.157363   4.336842   3.193299   5.072167
    36  H    8.932486   8.995442   7.980973   6.906396   8.196061
    37  H    8.662201   8.387766   7.087943   5.965378   6.999619
    38  H    8.988955   9.104128   7.879754   7.479383   7.078838
    39  H    8.235331   8.311243   7.134404   7.004396   6.109721
    40  H    9.932162  10.056379   8.870515   8.659450   7.868991
    41  H   10.017201   9.759829   8.419615   8.135258   7.302420
    42  H   10.637540  10.435260   9.052567   8.543391   8.121128
    43  H    7.013136   6.837505   5.483930   4.916949   4.804984
    44  H   10.469658   9.850359   8.368926   7.741814   7.465084
    45  H    9.373200   8.505243   7.014789   6.149432   6.419995
    46  O    7.406356   6.343033   5.106371   3.861746   5.360969
    47  H    7.360483   6.146427   4.986478   3.878957   5.257669
    48  H    8.179565   7.152247   5.973351   4.681395   6.302462
    49  Mo   6.506916   5.761674   4.338458   3.166160   4.274548
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.355682   0.000000
     8  C    7.369186   6.589814   0.000000
     9  C    7.275239   6.276457   1.554092   0.000000
    10  C    6.157480   5.120859   2.543982   1.503459   0.000000
    11  C    4.950004   3.819956   3.478276   2.633339   1.383294
    12  N    6.432278   5.486001   3.406802   2.560656   1.403411
    13  C    5.535602   4.617275   4.484721   3.699055   2.262614
    14  N    4.478697   3.411223   4.553010   3.767071   2.287276
    15  C    6.016536   6.464589   8.270319   8.538559   7.450821
    16  C    6.006918   6.394261   8.999101   9.016582   7.763531
    17  C    4.946387   5.162504   8.364025   8.188442   6.826675
    18  C    3.892076   3.932592   7.181385   6.982670   5.613191
    19  N    5.292153   5.397703   9.190681   8.805987   7.358969
    20  C    4.607869   4.466765   8.672225   8.128582   6.639655
    21  N    3.642528   3.378828   7.418917   6.951134   5.485542
    22  H    5.482803   5.620749   7.645358   8.109632   7.953151
    23  H    4.594105   4.496022   5.943966   6.397615   6.214609
    24  H    4.293985   4.720878   7.248582   7.797124   7.435713
    25  H    4.370285   4.136619   7.571849   7.548577   7.111538
    26  H    4.051596   4.371167   8.629458   8.757719   8.191265
    27  H    3.244242   2.190612   6.019966   5.582554   4.781090
    28  H    2.120401   3.195803   8.356376   8.540827   7.665399
    29  H    1.077831   2.170075   7.916916   7.848634   6.647350
    30  H    6.615474   5.920956   1.096409   2.200994   2.818805
    31  H    8.335165   7.558524   1.095225   2.183620   3.480532
    32  H    7.512242   6.840928   1.096770   2.208715   2.833024
    33  H    7.412653   6.337182   2.179106   1.095769   2.126329
    34  H    8.221954   7.200340   2.183436   1.098138   2.142212
    35  H    4.643827   3.467238   3.771862   3.058967   2.216875
    36  H    7.343907   6.454588   3.572196   2.845821   2.151913
    37  H    5.861896   5.074682   5.397847   4.675734   3.297949
    38  H    6.126227   6.375748   7.372139   7.650134   6.623519
    39  H    5.291035   5.900441   8.119184   8.473052   7.413870
    40  H    6.997899   7.514599   9.013409   9.378797   8.365816
    41  H    6.241876   6.805591   9.948565   9.988240   8.719174
    42  H    6.956090   7.217517   9.356215   9.309460   8.066996
    43  H    3.688920   3.738124   6.343185   6.320372   5.055901
    44  H    6.167269   6.328752  10.148657   9.745575   8.296785
    45  H    5.088562   4.835737   9.311594   8.625420   7.122837
    46  O    4.440193   3.329931   7.673717   6.693209   5.398912
    47  H    4.469832   3.486316   8.404525   7.469505   6.230560
    48  H    5.382892   4.228135   7.815796   6.682516   5.427694
    49  Mo   3.111379   2.105906   6.420192   5.750059   4.331398
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208660   0.000000
    13  C    2.218562   1.363385   0.000000
    14  N    1.413888   2.219916   1.357203   0.000000
    15  C    7.191335   6.693688   5.933170   6.253372   0.000000
    16  C    7.374260   6.907761   5.921182   6.222131   1.542507
    17  C    6.273677   6.040494   4.892220   5.029108   2.541435
    18  C    4.963574   4.989719   3.834574   3.773344   3.057890
    19  N    6.698318   6.555417   5.278277   5.342592   3.872726
    20  C    5.830398   5.972831   4.623491   4.462876   4.780580
    21  N    4.629683   4.953634   3.639188   3.319220   4.443234
    22  H    7.103471   8.992480   8.876129   7.762394  10.153209
    23  H    5.426152   7.245456   7.194560   6.143939   8.893255
    24  H    6.572921   8.268213   8.023036   6.997184   8.518208
    25  H    5.991511   8.123621   7.802202   6.514627   9.937100
    26  H    7.036397   9.040190   8.564543   7.315409   9.610320
    27  H    3.482706   5.635579   5.169426   3.828833   8.335163
    28  H    6.523855   8.131251   7.411067   6.344591   7.131825
    29  H    5.519205   6.710573   5.701316   4.822725   5.262579
    30  H    3.331373   3.825167   4.652309   4.445380   8.024782
    31  H    4.443075   4.354355   5.510262   5.590338   9.253395
    32  H    3.857499   3.251935   4.333731   4.658795   7.591044
    33  H    2.840433   3.386404   4.361995   4.153914   9.366969
    34  H    3.435812   2.731030   4.026749   4.380867   9.015805
    35  H    1.077483   3.264435   3.243094   2.186599   7.782572
    36  H    3.189917   1.014689   2.118600   3.194631   6.908397
    37  H    3.267038   2.166306   1.077923   2.173024   5.443467
    38  H    6.521939   5.810439   5.183525   5.656578   1.097081
    39  H    7.028000   6.846663   6.087929   6.187479   1.097155
    40  H    8.192033   7.575103   6.897578   7.292552   1.094339
    41  H    8.231817   7.923504   6.888836   7.070872   2.173327
    42  H    7.810477   7.059708   6.115801   6.618397   2.171426
    43  H    4.482627   4.553508   3.591647   3.504162   2.931343
    44  H    7.666917   7.430356   6.161614   6.292670   4.332456
    45  H    6.252702   6.496875   5.134971   4.898002   5.834282
    46  O    4.201880   5.515785   4.508265   3.503536   8.145287
    47  H    4.972704   6.438770   5.444322   4.373268   8.707486
    48  H    4.377581   5.484815   4.557035   3.724280   8.697287
    49  Mo   3.151956   4.279731   3.127236   2.107352   6.108785
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504936   0.000000
    18  C    2.638522   1.383393   0.000000
    19  N    2.557405   1.403887   2.211359   0.000000
    20  C    3.701201   2.264177   2.220016   1.367823   0.000000
    21  N    3.772947   2.288940   1.418905   2.221128   1.352282
    22  H   10.751889   9.980993   8.792337  10.619095   9.947449
    23  H    9.514341   8.714146   7.453869   9.408761   8.732629
    24  H    9.168176   8.512912   7.406611   9.249787   8.732094
    25  H   10.199996   9.146866   7.909765   9.491449   8.578959
    26  H    9.882744   8.956924   7.865214   9.332711   8.573869
    27  H    8.397793   7.163162   5.846683   7.386023   6.330250
    28  H    7.364573   6.581544   5.676303   7.054635   6.553512
    29  H    5.144968   4.151402   3.298154   4.502347   4.008320
    30  H    8.792797   8.135556   6.895439   8.994000   8.455641
    31  H   10.037568   9.442671   8.270353  10.281504   9.762866
    32  H    8.398611   7.909408   6.832025   8.825915   8.457039
    33  H    9.796497   8.872461   7.605632   9.409354   8.613117
    34  H    9.459945   8.677713   7.558113   9.258392   8.620253
    35  H    7.985669   6.845210   5.484784   7.241063   6.294466
    36  H    7.174424   6.459038   5.549792   7.014925   6.567325
    37  H    5.253604   4.259895   3.432890   4.562421   4.047080
    38  H    2.196615   2.827880   3.017882   4.178092   4.911033
    39  H    2.196868   2.830274   3.041732   4.167654   4.909674
    40  H    2.172932   3.477055   4.138527   4.707357   5.741098
    41  H    1.099722   2.136421   3.335947   2.835734   4.067803
    42  H    1.099909   2.135404   3.315832   2.854070   4.072308
    43  H    3.072084   2.220586   1.078102   3.268693   3.243715
    44  H    2.843937   2.155444   3.193492   1.014641   2.121190
    45  H    4.676574   3.299248   3.269260   2.169118   1.078188
    46  O    7.574352   6.082017   5.096515   5.639356   4.288297
    47  H    8.102663   6.611420   5.674417   6.100108   4.751106
    48  H    8.083048   6.594730   5.662054   6.081600   4.734719
    49  Mo   5.744784   4.325591   3.134701   4.296479   3.150842
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.779465   0.000000
    23  H    7.479833   1.773503   0.000000
    24  H    7.576714   1.769745   1.777143   0.000000
    25  H    7.512500   2.498676   2.538455   3.101376   0.000000
    26  H    7.604567   2.499969   3.098365   2.555087   1.757444
    27  H    5.225564   4.745088   3.619795   4.541011   2.843496
    28  H    5.669708   4.285958   4.029751   2.997005   3.836997
    29  H    3.206935   6.370002   5.509995   5.025872   5.408689
    30  H    7.145244   6.571750   4.873868   6.168930   6.623868
    31  H    8.511068   8.038695   6.426925   7.809217   8.130718
    32  H    7.243269   8.219263   6.498760   7.613208   8.235511
    33  H    7.428517   7.769378   6.142806   7.689620   7.100814
    34  H    7.528186   9.196440   7.490257   8.886586   8.611210
    35  H    5.070830   6.229286   4.615629   5.879830   5.012429
    36  H    5.642103   9.831897   8.068042   9.085898   9.078410
    37  H    3.287850   9.688097   8.039046   8.716312   8.593191
    38  H    4.396899  10.026092   8.636548   8.463777   9.814786
    39  H    4.411507   9.251692   8.087108   7.575595   9.148963
    40  H    5.506314  10.938707   9.724390   9.263620  10.874940
    41  H    4.329042  11.066454   9.961971   9.440351  10.533870
    42  H    4.316425  11.713277  10.407141  10.157647  11.110363
    43  H    2.190386   8.101099   6.696007   6.687551   7.446872
    44  H    3.194337  11.546896  10.380445  10.158529  10.400049
    45  H    2.169077  10.418120   9.263240   9.315128   8.837015
    46  O    3.802220   8.296614   7.174000   7.806608   6.209603
    47  H    4.369494   8.195318   7.255519   7.791903   5.970230
    48  H    4.357924   9.043985   7.872260   8.631072   6.931748
    49  Mo   2.112203   7.532499   6.197268   6.668677   5.948011
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.932254   0.000000
    28  H    2.741103   4.221515   0.000000
    29  H    4.915764   4.254414   2.567023   0.000000
    30  H    7.623915   5.309923   7.425489   7.222727   0.000000
    31  H    9.257713   6.803037   9.194144   8.924554   1.773376
    32  H    9.138355   6.605667   8.555251   7.924715   1.777603
    33  H    8.463713   5.273107   8.581897   8.104225   2.537195
    34  H    9.841111   6.564144   9.574570   8.737593   3.098579
    35  H    6.183797   2.598909   6.018889   5.388643   3.382634
    36  H    9.987340   6.638060   9.022234   7.557151   4.209537
    37  H    9.223278   5.945729   7.819355   5.837414   5.601708
    38  H    9.669164   8.069373   7.363632   5.522440   7.219264
    39  H    8.709069   7.784561   6.192339   4.539578   7.733726
    40  H   10.474066   9.377296   7.954720   6.216994   8.794018
    41  H   10.048166   8.906724   7.421117   5.272777   9.672611
    42  H   10.880945   9.154521   8.411572   6.130028   9.271161
    43  H    7.440700   5.505375   5.321091   3.256181   6.001562
    44  H   10.177721   8.327803   7.851292   5.322826   9.981027
    45  H    8.884439   6.547421   7.039297   4.576613   9.115670
    46  O    6.913922   3.654737   6.299465   4.825256   7.394595
    47  H    6.593368   3.721413   6.145926   4.891050   8.043302
    48  H    7.765004   4.321524   7.254992   5.752258   7.659928
    49  Mo   6.427459   3.349670   5.189990   3.344461   6.077600
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770896   0.000000
    33  H    2.502094   3.100360   0.000000
    34  H    2.501131   2.556034   1.756053   0.000000
    35  H    4.630021   4.357347   2.916093   3.994398   0.000000
    36  H    4.394381   3.208917   3.794156   2.656365   4.220453
    37  H    6.415873   5.098918   5.393011   4.878122   4.253571
    38  H    8.338748   6.636689   8.533136   8.065192   7.198728
    39  H    9.097594   7.523441   9.227301   9.067621   7.484929
    40  H    9.949496   8.259157  10.247987   9.812254   8.797564
    41  H   10.989620   9.377302  10.728418  10.477851   8.763776
    42  H   10.377633   8.690436  10.145481   9.634833   8.524458
    43  H    7.418076   5.968793   6.973645   6.956354   4.984565
    44  H   11.235724   9.751322  10.362884  10.151985   8.223885
    45  H   10.389060   9.176005   9.023900   9.088145   6.659440
    46  O    8.606192   8.011406   6.623174   7.296073   4.112664
    47  H    9.314451   8.792465   7.317310   8.123021   4.723641
    48  H    8.709059   8.170352   6.585920   7.162481   4.387903
    49  Mo   7.458711   6.550700   5.965794   6.444883   3.319637
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564083   0.000000
    38  H    5.941910   4.721516   0.000000
    39  H    7.181301   5.761924   1.783158   0.000000
    40  H    7.696489   6.378079   1.767436   1.767860   0.000000
    41  H    8.235911   6.241066   3.094861   2.537957   2.492400
    42  H    7.195539   5.309918   2.535687   3.093740   2.489436
    43  H    5.120491   3.417928   2.682644   2.731764   4.013178
    44  H    7.829129   5.368289   4.751456   4.729875   4.999832
    45  H    7.113616   4.579165   5.971952   5.966293   6.768260
    46  O    6.423252   4.771267   7.944393   7.967835   9.232258
    47  H    7.366137   5.711757   8.598551   8.452143   9.788976
    48  H    6.325519   4.790524   8.424704   8.615786   9.775421
    49  Mo   5.199623   3.373787   5.867229   5.897011   7.202861
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760491   0.000000
    43  H    3.835249   3.801264   0.000000
    44  H    2.866989   2.905593   4.226424   0.000000
    45  H    4.946963   4.956813   4.254688   2.564072   0.000000
    46  O    8.071330   8.050663   5.412710   6.374588   3.969693
    47  H    8.495192   8.641268   6.015533   6.782833   4.335392
    48  H    8.636692   8.450825   6.005021   6.763102   4.319060
    49  Mo   6.338349   6.312693   3.280213   5.220321   3.415753
                   46         47         48         49
    46  O    0.000000
    47  H    0.978908   0.000000
    48  H    0.978754   1.614685   0.000000
    49  Mo   2.168673   2.840714   2.836339   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.617450   -2.629904    2.169909
      2          6           0       -4.149777   -3.188332    0.797450
      3          6           0       -2.772149   -2.723567    0.414617
      4          6           0       -2.343262   -1.695549   -0.405968
      5          7           0       -1.595581   -3.277738    0.942388
      6          6           0       -0.512205   -2.602994    0.455500
      7          7           0       -0.930695   -1.616239   -0.374594
      8          6           0       -2.947424    4.163116    2.066207
      9          6           0       -2.686957    4.339029    0.544231
     10          6           0       -1.588689    3.445319    0.038783
     11          6           0       -1.606189    2.143144   -0.427627
     12          7           0       -0.233389    3.809634    0.037571
     13          6           0        0.523017    2.766100   -0.407071
     14          7           0       -0.286265    1.717452   -0.702702
     15          6           0        4.031370   -0.049727    3.461403
     16          6           0        4.806282   -0.403277    2.175385
     17          6           0        3.924399   -0.474429    0.957989
     18          6           0        2.570691   -0.249881    0.782401
     19          7           0        4.405881   -0.808198   -0.317813
     20          6           0        3.375655   -0.781133   -1.217168
     21          7           0        2.230991   -0.442641   -0.581689
     22          1           0       -5.627670   -2.989697    2.390340
     23          1           0       -4.640654   -1.533741    2.163834
     24          1           0       -3.962177   -2.954676    2.987756
     25          1           0       -4.852126   -2.873188    0.017928
     26          1           0       -4.179760   -4.286183    0.817913
     27          1           0       -2.946082   -1.021302   -0.993499
     28          1           0       -1.557336   -4.062695    1.583806
     29          1           0        0.512735   -2.826003    0.703463
     30          1           0       -3.242914    3.133426    2.299739
     31          1           0       -3.757521    4.828431    2.383408
     32          1           0       -2.059349    4.409646    2.660724
     33          1           0       -3.605445    4.117272   -0.010668
     34          1           0       -2.442664    5.388144    0.330720
     35          1           0       -2.456000    1.492435   -0.551600
     36          1           0        0.126220    4.712046    0.330704
     37          1           0        1.596902    2.782421   -0.498853
     38          1           0        3.546461    0.931203    3.382503
     39          1           0        3.267179   -0.802672    3.691260
     40          1           0        4.720486   -0.009130    4.310548
     41          1           0        5.318879   -1.367135    2.308098
     42          1           0        5.594231    0.345351    2.006594
     43          1           0        1.837138    0.034550    1.519493
     44          1           0        5.369314   -1.036714   -0.539340
     45          1           0        3.476040   -1.000082   -2.268107
     46          8           0       -0.281835   -0.475533   -3.435020
     47          1           0       -0.555324   -1.329033   -3.828723
     48          1           0       -0.230507    0.226508   -4.115067
     49         42           0        0.281527   -0.203054   -1.358600
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1869077      0.1496455      0.1177813
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2051.4279810257 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12991 LenP2D=   51025.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.66D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977    0.004304    0.002947    0.004424 Ang=   0.78 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92568380     A.U. after   17 cycles
            NFock= 17  Conv=0.92D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12991 LenP2D=   51025.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000130023   -0.000294754   -0.000263806
      3        6           0.000210014    0.000289529    0.000028831
      4        6           0.000213086    0.000386083    0.000324846
      5        7          -0.000192493   -0.000178310    0.000192944
      6        6          -0.000070742    0.000753436   -0.000072848
      7        7          -0.000588225   -0.000988149   -0.000293120
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000055807    0.000085992    0.000259111
     10        6          -0.000328133   -0.000137926   -0.000573048
     11        6           0.000640832    0.000068852    0.000504071
     12        7          -0.000263388    0.000556982    0.000643532
     13        6           0.000434119   -0.001294042   -0.000164049
     14        7          -0.000070404    0.000759071   -0.000069900
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000015502    0.000077396   -0.000065713
     17        6           0.000817340   -0.000068062   -0.000436397
     18        6          -0.000332206    0.000020535   -0.000552497
     19        7          -0.000388482    0.000024539    0.000029817
     20        6           0.000403963   -0.000028663   -0.000506765
     21        7          -0.000719293    0.000563955    0.001438164
     22        1          -0.000132181   -0.000075269    0.000065677
     23        1          -0.000003042   -0.000123522   -0.000008809
     24        1           0.000003806   -0.000049986   -0.000005624
     25        1           0.000028783   -0.000023018    0.000049608
     26        1          -0.000141005   -0.000014654   -0.000107943
     27        1           0.000008117   -0.000217273   -0.000371267
     28        1          -0.000028519   -0.000024053   -0.000050391
     29        1          -0.000059142   -0.000128463    0.000040267
     30        1           0.000030334    0.000066529   -0.000012821
     31        1           0.000024144    0.000010953   -0.000014078
     32        1           0.000106273    0.000008748    0.000024529
     33        1           0.000046182   -0.000083408    0.000140769
     34        1           0.000014069   -0.000009593   -0.000084098
     35        1          -0.000142587    0.000020762   -0.000361705
     36        1          -0.000026655    0.000043079   -0.000191612
     37        1          -0.000003369    0.000105172   -0.000066220
     38        1           0.000047250    0.000048420   -0.000025339
     39        1           0.000096148    0.000018088   -0.000068952
     40        1          -0.000001286    0.000021074    0.000058704
     41        1          -0.000048383    0.000054508    0.000142307
     42        1           0.000032582   -0.000132245    0.000012995
     43        1           0.000120724   -0.000087752    0.000086852
     44        1           0.000032100    0.000072108    0.000068022
     45        1          -0.000105348   -0.000089975    0.000066946
     46        8          -0.001128407    0.000635949   -0.001172233
     47        1           0.000083665    0.000049765    0.000277236
     48        1           0.000126238   -0.000742451    0.000079680
     49       42           0.000984940   -0.000247096    0.000710594
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001438164 RMS     0.000348618

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001147366 RMS     0.000206517
 Search for a local minimum.
 Step number  23 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   19   20   21   22   23
 DE= -2.35D-05 DEPred=-1.73D-05 R= 1.36D+00
 TightC=F SS=  1.41D+00  RLast= 2.16D-01 DXNew= 3.0514D+00 6.4861D-01
 Trust test= 1.36D+00 RLast= 2.16D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00042   0.00160   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00292   0.00481   0.00538   0.00622   0.00723
     Eigenvalues ---    0.00772   0.01263   0.01377   0.01397   0.01439
     Eigenvalues ---    0.01608   0.01667   0.01715   0.01852   0.01866
     Eigenvalues ---    0.01879   0.01898   0.02040   0.02138   0.02177
     Eigenvalues ---    0.02211   0.02265   0.02332   0.02408   0.02763
     Eigenvalues ---    0.03214   0.03684   0.04005   0.04038   0.04145
     Eigenvalues ---    0.04463   0.05265   0.05304   0.05330   0.05350
     Eigenvalues ---    0.05364   0.05367   0.05559   0.05562   0.05568
     Eigenvalues ---    0.05908   0.09358   0.09429   0.09478   0.09580
     Eigenvalues ---    0.12589   0.12872   0.12902   0.13112   0.14172
     Eigenvalues ---    0.14383   0.14573   0.15121   0.15886   0.15949
     Eigenvalues ---    0.15972   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16003
     Eigenvalues ---    0.16008   0.16011   0.16019   0.16031   0.16053
     Eigenvalues ---    0.16095   0.16190   0.18439   0.20284   0.21875
     Eigenvalues ---    0.22047   0.22771   0.22802   0.23255   0.23276
     Eigenvalues ---    0.23854   0.23858   0.24539   0.24968   0.25713
     Eigenvalues ---    0.27075   0.27389   0.27499   0.28394   0.31877
     Eigenvalues ---    0.32174   0.32308   0.33718   0.33733   0.33763
     Eigenvalues ---    0.33786   0.33841   0.33926   0.34030   0.34033
     Eigenvalues ---    0.34095   0.34113   0.34190   0.34214   0.34247
     Eigenvalues ---    0.34275   0.34466   0.35758   0.36076   0.36198
     Eigenvalues ---    0.36326   0.36365   0.36394   0.39195   0.39684
     Eigenvalues ---    0.40370   0.42727   0.42851   0.43065   0.45374
     Eigenvalues ---    0.45424   0.45511   0.45565   0.45585   0.45664
     Eigenvalues ---    0.49322   0.49922   0.50598   0.53111   0.54297
     Eigenvalues ---    0.54552   0.55513   0.599291000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-2.97935993D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38636   -0.01431   -7.00080    5.85182    0.77693
 Iteration  1 RMS(Cart)=  0.02533616 RMS(Int)=  0.00049682
 Iteration  2 RMS(Cart)=  0.00057591 RMS(Int)=  0.00024258
 Iteration  3 RMS(Cart)=  0.00000026 RMS(Int)=  0.00024258
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00049   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00047   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00019   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00009   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00013   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00009   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00035   0.00000   0.00000   0.00000   4.60240
    R1        2.93620   0.00006   0.00021   0.00030   0.00056   2.93676
    R2        2.06887   0.00016   0.00087  -0.00053   0.00024   2.06911
    R3        2.07194  -0.00012  -0.00054   0.00030  -0.00028   2.07167
    R4        2.07331   0.00001  -0.00023   0.00023   0.00009   2.07340
    R5        2.84115  -0.00041  -0.00062  -0.00012  -0.00065   2.84050
    R6        2.07032  -0.00006  -0.00003  -0.00013  -0.00016   2.07016
    R7        2.07577   0.00001  -0.00002   0.00000  -0.00002   2.07575
    R8        2.61447  -0.00016   0.00021  -0.00005   0.00008   2.61455
    R9        2.65233  -0.00028  -0.00072  -0.00018  -0.00081   2.65152
   R10        2.67423  -0.00047   0.00019  -0.00069  -0.00052   2.67370
   R11        2.03810   0.00001   0.00006  -0.00001   0.00005   2.03815
   R12        2.58143  -0.00006  -0.00048   0.00086   0.00052   2.58195
   R13        1.91697  -0.00002  -0.00003   0.00000  -0.00003   1.91694
   R14        2.56187  -0.00039  -0.00072  -0.00027  -0.00099   2.56088
   R15        2.03681  -0.00004  -0.00001  -0.00008  -0.00009   2.03672
   R16        3.97959  -0.00008   0.00247  -0.00198   0.00053   3.98011
   R17        2.93681  -0.00003  -0.00004  -0.00001  -0.00006   2.93675
   R18        2.07191  -0.00007  -0.00027   0.00014  -0.00015   2.07176
   R19        2.06968  -0.00002  -0.00024   0.00021  -0.00015   2.06952
   R20        2.07260   0.00011   0.00051  -0.00034   0.00031   2.07290
   R21        2.84113   0.00015   0.00038   0.00015   0.00066   2.84178
   R22        2.07070  -0.00007  -0.00006  -0.00006  -0.00012   2.07058
   R23        2.07518   0.00001  -0.00001   0.00001   0.00000   2.07518
   R24        2.61405  -0.00019   0.00015  -0.00062  -0.00056   2.61348
   R25        2.65206   0.00010  -0.00030   0.00088   0.00067   2.65274
   R26        2.67186  -0.00026  -0.00012  -0.00084  -0.00095   2.67091
   R27        2.03615   0.00008   0.00002   0.00017   0.00019   2.03634
   R28        2.57642   0.00079   0.00044   0.00041   0.00101   2.57743
   R29        1.91748  -0.00001   0.00000   0.00006   0.00006   1.91754
   R30        2.56474  -0.00046  -0.00061   0.00005  -0.00055   2.56419
   R31        2.03698   0.00002   0.00012  -0.00008   0.00004   2.03702
   R32        3.98232   0.00005   0.00082  -0.00235  -0.00147   3.98085
   R33        2.91491   0.00029   0.00029   0.00070   0.00077   2.91569
   R34        2.07318   0.00002   0.00032  -0.00036   0.00014   2.07332
   R35        2.07332  -0.00010  -0.00036   0.00008  -0.00013   2.07319
   R36        2.06800   0.00004   0.00011  -0.00003  -0.00012   2.06788
   R37        2.84392   0.00028  -0.00007   0.00071   0.00084   2.84476
   R38        2.07817  -0.00007  -0.00009  -0.00016  -0.00025   2.07792
   R39        2.07853  -0.00008  -0.00023   0.00001  -0.00022   2.07831
   R40        2.61423   0.00050  -0.00022   0.00108   0.00130   2.61554
   R41        2.65296  -0.00013   0.00051  -0.00082  -0.00045   2.65251
   R42        2.68134  -0.00025  -0.00090   0.00031  -0.00026   2.68108
   R43        2.03732  -0.00001   0.00002  -0.00001   0.00001   2.03733
   R44        2.58481  -0.00001  -0.00026   0.00013  -0.00035   2.58446
   R45        1.91739  -0.00001   0.00000  -0.00002  -0.00002   1.91737
   R46        2.55544   0.00049   0.00085  -0.00005   0.00078   2.55622
   R47        2.03748  -0.00004  -0.00004  -0.00004  -0.00008   2.03740
   R48        3.99149  -0.00009  -0.00248   0.00142  -0.00078   3.99071
   R49        1.84987  -0.00017  -0.00028   0.00015  -0.00013   1.84973
   R50        1.84958  -0.00061  -0.00037  -0.00050  -0.00087   1.84871
   R51        4.09820   0.00115   0.00744  -0.00139   0.00606   4.10426
    A1        1.91503  -0.00001  -0.00049   0.00072   0.00027   1.91530
    A2        1.93991   0.00001   0.00031  -0.00036  -0.00005   1.93986
    A3        1.95227  -0.00004   0.00001  -0.00060  -0.00066   1.95161
    A4        1.88614   0.00001  -0.00009   0.00009   0.00008   1.88622
    A5        1.87941   0.00000  -0.00024   0.00020  -0.00004   1.87937
    A6        1.88885   0.00003   0.00049  -0.00001   0.00044   1.88928
    A7        1.97101  -0.00087  -0.00279  -0.00145  -0.00403   1.96698
    A8        1.90938   0.00026   0.00087   0.00003   0.00078   1.91016
    A9        1.91191   0.00025   0.00050   0.00013   0.00062   1.91252
   A10        1.89370   0.00025   0.00073   0.00092   0.00161   1.89531
   A11        1.91635   0.00031   0.00095   0.00048   0.00137   1.91772
   A12        1.85798  -0.00017  -0.00011  -0.00003  -0.00012   1.85786
   A13        2.29799   0.00013   0.00049   0.00032   0.00069   2.29868
   A14        2.15353  -0.00035  -0.00132  -0.00047  -0.00157   2.15196
   A15        1.83024   0.00021   0.00049   0.00016   0.00060   1.83084
   A16        1.91551  -0.00022  -0.00091   0.00024  -0.00059   1.91492
   A17        2.23237   0.00019   0.00073  -0.00012   0.00062   2.23299
   A18        2.13526   0.00003   0.00013  -0.00014  -0.00001   2.13525
   A19        1.91322  -0.00021  -0.00004  -0.00054  -0.00057   1.91265
   A20        2.18327   0.00009   0.00000   0.00017   0.00016   2.18343
   A21        2.18668   0.00012   0.00006   0.00036   0.00041   2.18709
   A22        1.91022  -0.00002   0.00000   0.00015   0.00009   1.91032
   A23        2.17726  -0.00012  -0.00067  -0.00013  -0.00077   2.17650
   A24        2.19569   0.00014   0.00066  -0.00004   0.00067   2.19635
   A25        1.85554   0.00023   0.00047  -0.00005   0.00045   1.85600
   A26        2.21659  -0.00008  -0.00088   0.00016  -0.00096   2.21563
   A27        2.21037  -0.00016  -0.00016  -0.00004   0.00028   2.21065
   A28        1.93914   0.00002   0.00023  -0.00009   0.00015   1.93929
   A29        1.91648  -0.00001  -0.00004  -0.00004  -0.00001   1.91648
   A30        1.94949  -0.00002  -0.00032  -0.00001  -0.00041   1.94907
   A31        1.88543   0.00001   0.00035  -0.00019   0.00026   1.88569
   A32        1.89006  -0.00001  -0.00019   0.00011  -0.00017   1.88989
   A33        1.88113   0.00001  -0.00001   0.00023   0.00020   1.88134
   A34        1.96534   0.00003  -0.00008   0.00000   0.00025   1.96559
   A35        1.90980  -0.00008  -0.00030  -0.00010  -0.00058   1.90922
   A36        1.91329   0.00004   0.00003   0.00016   0.00017   1.91346
   A37        1.89839   0.00004   0.00046   0.00023   0.00061   1.89899
   A38        1.91774  -0.00006  -0.00041  -0.00024  -0.00074   1.91700
   A39        1.85600   0.00004   0.00032  -0.00006   0.00030   1.85630
   A40        2.29654   0.00010   0.00025   0.00007   0.00022   2.29676
   A41        2.15487   0.00000  -0.00057   0.00021  -0.00006   2.15481
   A42        1.82998  -0.00010  -0.00007  -0.00013  -0.00027   1.82972
   A43        1.91475   0.00020  -0.00029   0.00038   0.00021   1.91496
   A44        2.23607  -0.00002   0.00026   0.00051   0.00075   2.23682
   A45        2.13184  -0.00018   0.00013  -0.00091  -0.00079   2.13105
   A46        1.91492  -0.00012   0.00027  -0.00030   0.00000   1.91492
   A47        2.18080   0.00010   0.00021  -0.00004   0.00017   2.18097
   A48        2.18744   0.00002  -0.00051   0.00036  -0.00015   2.18729
   A49        1.90880  -0.00018  -0.00051  -0.00025  -0.00082   1.90799
   A50        2.17597   0.00001  -0.00028   0.00025   0.00000   2.17596
   A51        2.19840   0.00017   0.00079   0.00001   0.00083   2.19923
   A52        1.85631   0.00020   0.00061   0.00027   0.00087   1.85718
   A53        2.19748  -0.00004   0.00031  -0.00010  -0.00018   2.19731
   A54        2.22848  -0.00017  -0.00131   0.00008  -0.00074   2.22774
   A55        1.94661  -0.00005  -0.00036   0.00023  -0.00016   1.94645
   A56        1.94688  -0.00008  -0.00015  -0.00052  -0.00069   1.94620
   A57        1.91673   0.00009   0.00043   0.00002   0.00064   1.91737
   A58        1.89739   0.00008   0.00051   0.00002   0.00032   1.89771
   A59        1.87650  -0.00003  -0.00017  -0.00010  -0.00024   1.87626
   A60        1.87706  -0.00001  -0.00026   0.00037   0.00015   1.87721
   A61        1.97238   0.00008  -0.00174   0.00175   0.00064   1.97302
   A62        1.91181  -0.00014  -0.00065  -0.00051  -0.00136   1.91044
   A63        1.90904   0.00001   0.00079  -0.00021   0.00040   1.90943
   A64        1.90638   0.00004   0.00042  -0.00035  -0.00009   1.90630
   A65        1.90480   0.00000   0.00114  -0.00024   0.00074   1.90554
   A66        1.85578   0.00000   0.00013  -0.00059  -0.00039   1.85540
   A67        2.30288  -0.00030  -0.00193   0.00030  -0.00091   2.30197
   A68        2.14766   0.00045   0.00210  -0.00010   0.00135   2.14901
   A69        1.83263  -0.00015  -0.00021  -0.00020  -0.00043   1.83220
   A70        1.91160   0.00018   0.00048  -0.00009   0.00023   1.91183
   A71        2.24191  -0.00024  -0.00078  -0.00041  -0.00111   2.24080
   A72        2.12966   0.00006   0.00029   0.00051   0.00089   2.13055
   A73        1.91187   0.00010  -0.00004   0.00037   0.00042   1.91230
   A74        2.18659  -0.00013  -0.00061   0.00002  -0.00063   2.18597
   A75        2.18472   0.00003   0.00063  -0.00040   0.00020   2.18492
   A76        1.91083   0.00005  -0.00012   0.00010   0.00017   1.91100
   A77        2.17335   0.00008   0.00128  -0.00042   0.00077   2.17412
   A78        2.19901  -0.00013  -0.00117   0.00031  -0.00095   2.19805
   A79        1.85785  -0.00019  -0.00012  -0.00018  -0.00040   1.85745
   A80        2.16417   0.00089   0.00177   0.00070   0.00355   2.16772
   A81        2.26113  -0.00070  -0.00167  -0.00053  -0.00318   2.25795
   A82        1.93971  -0.00009  -0.00004  -0.00056  -0.00030   1.93940
   A83        2.17390  -0.00052  -0.00825  -0.00491  -0.01286   2.16103
   A84        2.16700   0.00061   0.00615   0.00560   0.01205   2.17906
   A85        1.88708   0.00034   0.00695   0.00024   0.00785   1.89492
   A86        1.85802   0.00026  -0.00158   0.00181   0.00029   1.85831
   A87        1.78599  -0.00068  -0.01556  -0.01963  -0.03535   1.75064
   A88        1.81066  -0.00065   0.00017  -0.00381  -0.00369   1.80697
   A89        1.92039   0.00024  -0.00068   0.01950   0.01880   1.93918
   A90        2.18668   0.00055   0.01089   0.00123   0.01159   2.19827
    D1        3.12941  -0.00001   0.00084  -0.00103  -0.00017   3.12924
    D2        1.01847   0.00006   0.00114  -0.00127  -0.00009   1.01838
    D3       -1.01202  -0.00002   0.00049  -0.00132  -0.00074  -1.01276
    D4        1.04428  -0.00002   0.00107  -0.00138  -0.00041   1.04387
    D5       -1.06667   0.00006   0.00137  -0.00161  -0.00033  -1.06699
    D6       -3.09715  -0.00003   0.00072  -0.00166  -0.00098  -3.09813
    D7       -1.06921  -0.00004   0.00022  -0.00069  -0.00047  -1.06968
    D8        3.10303   0.00004   0.00051  -0.00092  -0.00039   3.10265
    D9        1.07255  -0.00005  -0.00013  -0.00097  -0.00104   1.07151
   D10       -1.70367  -0.00005   0.00380  -0.00338   0.00050  -1.70317
   D11        1.37138  -0.00008  -0.00243  -0.00321  -0.00555   1.36583
   D12        0.41616  -0.00012   0.00360  -0.00364  -0.00001   0.41615
   D13       -2.79198  -0.00015  -0.00264  -0.00347  -0.00606  -2.79804
   D14        2.44024  -0.00001   0.00442  -0.00290   0.00151   2.44175
   D15       -0.76790  -0.00003  -0.00182  -0.00273  -0.00454  -0.77244
   D16        3.07776  -0.00007  -0.00509  -0.00169  -0.00671   3.07105
   D17       -0.05357  -0.00020  -0.00918   0.00029  -0.00885  -0.06242
   D18       -0.00636  -0.00003   0.00038  -0.00181  -0.00142  -0.00777
   D19       -3.13769  -0.00016  -0.00372   0.00016  -0.00355  -3.14124
   D20       -3.08835   0.00008   0.00695  -0.00095   0.00596  -3.08239
   D21        0.05824   0.00004   0.00452   0.00149   0.00600   0.06424
   D22        0.00183   0.00006   0.00215  -0.00081   0.00131   0.00314
   D23       -3.13477   0.00003  -0.00028   0.00163   0.00135  -3.13342
   D24        0.00860  -0.00001  -0.00275   0.00377   0.00102   0.00962
   D25       -3.09523   0.00010   0.00498   0.00200   0.00695  -3.08828
   D26        3.14060   0.00012   0.00105   0.00192   0.00302  -3.13956
   D27        0.03678   0.00022   0.00878   0.00015   0.00895   0.04573
   D28        0.00356  -0.00007  -0.00399   0.00325  -0.00072   0.00284
   D29        3.14033  -0.00002  -0.00270   0.00095  -0.00173   3.13860
   D30        3.14015  -0.00003  -0.00155   0.00080  -0.00076   3.13939
   D31       -0.00627   0.00001  -0.00027  -0.00150  -0.00177  -0.00803
   D32       -0.00732   0.00004   0.00408  -0.00424  -0.00018  -0.00750
   D33        3.09668  -0.00005  -0.00367  -0.00247  -0.00612   3.09056
   D34        3.13916   0.00000   0.00276  -0.00191   0.00085   3.14001
   D35       -0.04003  -0.00010  -0.00498  -0.00014  -0.00509  -0.04512
   D36        1.01858   0.00021  -0.00742   0.01655   0.00907   1.02764
   D37        2.95477  -0.00026  -0.00518   0.01315   0.00846   2.96323
   D38       -1.00830   0.00013  -0.00194   0.00374   0.00151  -1.00679
   D39       -2.07783   0.00032   0.00178   0.01443   0.01616  -2.06167
   D40       -0.14164  -0.00015   0.00403   0.01103   0.01556  -0.12608
   D41        2.17848   0.00024   0.00726   0.00162   0.00861   2.18708
   D42       -1.05046  -0.00001  -0.00146  -0.00137  -0.00269  -1.05315
   D43        1.06297   0.00000  -0.00113  -0.00115  -0.00216   1.06081
   D44        3.09209   0.00002  -0.00090  -0.00118  -0.00203   3.09006
   D45       -3.13516  -0.00003  -0.00202  -0.00105  -0.00310  -3.13826
   D46       -1.02173  -0.00002  -0.00169  -0.00083  -0.00257  -1.02429
   D47        1.00739   0.00000  -0.00146  -0.00086  -0.00244   1.00495
   D48        1.06211  -0.00002  -0.00177  -0.00130  -0.00308   1.05903
   D49       -3.10764  -0.00001  -0.00145  -0.00108  -0.00255  -3.11019
   D50       -1.07852   0.00001  -0.00121  -0.00112  -0.00243  -1.08095
   D51        1.52214  -0.00001  -0.00541  -0.00607  -0.01158   1.51056
   D52       -1.54498   0.00007   0.00009  -0.00923  -0.00928  -1.55427
   D53       -0.59779   0.00005  -0.00530  -0.00610  -0.01143  -0.60922
   D54        2.61827   0.00013   0.00020  -0.00925  -0.00914   2.60913
   D55       -2.62291   0.00002  -0.00572  -0.00603  -0.01172  -2.63464
   D56        0.59315   0.00010  -0.00022  -0.00918  -0.00943   0.58372
   D57       -3.07263   0.00003   0.00186   0.00092   0.00262  -3.07001
   D58        0.03433   0.00021   0.00853   0.00032   0.00880   0.04313
   D59        0.00471  -0.00004  -0.00292   0.00365   0.00065   0.00535
   D60        3.11167   0.00014   0.00375   0.00305   0.00682   3.11849
   D61        3.08087  -0.00006  -0.00295   0.00093  -0.00191   3.07896
   D62       -0.05333  -0.00012  -0.00430  -0.00165  -0.00591  -0.05923
   D63       -0.00312  -0.00001   0.00128  -0.00152  -0.00016  -0.00327
   D64       -3.13731  -0.00006  -0.00007  -0.00409  -0.00415  -3.14146
   D65       -0.00463   0.00007   0.00351  -0.00447  -0.00091  -0.00554
   D66        3.09385   0.00000  -0.00339   0.00128  -0.00195   3.09190
   D67       -3.11404  -0.00010  -0.00266  -0.00394  -0.00667  -3.12071
   D68       -0.01556  -0.00017  -0.00956   0.00180  -0.00772  -0.02328
   D69        0.00031   0.00005   0.00089  -0.00126  -0.00041  -0.00010
   D70       -3.13508  -0.00005   0.00044  -0.00303  -0.00266  -3.13774
   D71        3.13447   0.00011   0.00223   0.00133   0.00360   3.13808
   D72       -0.00092   0.00001   0.00178  -0.00045   0.00136   0.00044
   D73        0.00259  -0.00007  -0.00264   0.00345   0.00079   0.00338
   D74       -3.09488  -0.00001   0.00435  -0.00243   0.00184  -3.09304
   D75        3.13788   0.00003  -0.00219   0.00525   0.00307   3.14095
   D76        0.04041   0.00009   0.00480  -0.00063   0.00412   0.04454
   D77       -0.65891   0.00020  -0.00384   0.00783   0.00373  -0.65517
   D78       -2.62697   0.00007  -0.00517   0.00744   0.00195  -2.62503
   D79        1.27850  -0.00031  -0.01916  -0.00548  -0.02449   1.25401
   D80        2.43041   0.00012  -0.01211   0.01480   0.00251   2.43292
   D81        0.46234  -0.00001  -0.01344   0.01442   0.00072   0.46307
   D82       -1.91537  -0.00038  -0.02743   0.00149  -0.02572  -1.94108
   D83       -1.06027  -0.00003   0.00037  -0.00310  -0.00259  -1.06286
   D84        3.09311  -0.00003   0.00147  -0.00348  -0.00193   3.09118
   D85        1.06552   0.00004   0.00123  -0.00237  -0.00092   1.06460
   D86        1.06514  -0.00002   0.00066  -0.00328  -0.00277   1.06236
   D87       -1.06467  -0.00002   0.00176  -0.00366  -0.00212  -1.06679
   D88       -3.09226   0.00005   0.00152  -0.00254  -0.00111  -3.09337
   D89       -3.13872  -0.00002   0.00052  -0.00313  -0.00260  -3.14133
   D90        1.01465  -0.00002   0.00162  -0.00351  -0.00195   1.01271
   D91       -1.01293   0.00004   0.00138  -0.00240  -0.00094  -1.01387
   D92        0.03282  -0.00001  -0.01322   0.00792  -0.00528   0.02754
   D93       -3.11689   0.00003  -0.01012   0.00865  -0.00145  -3.11834
   D94        2.16567  -0.00010  -0.01491   0.00820  -0.00665   2.15901
   D95       -0.98404  -0.00006  -0.01181   0.00893  -0.00283  -0.98687
   D96       -2.09535  -0.00008  -0.01388   0.00717  -0.00675  -2.10210
   D97        1.03813  -0.00004  -0.01078   0.00791  -0.00292   1.03520
   D98        3.13358   0.00007   0.00211   0.00016   0.00231   3.13590
   D99       -0.00149  -0.00001   0.00127  -0.00095   0.00036  -0.00113
   D100      -0.00096   0.00003  -0.00054  -0.00048  -0.00101  -0.00197
   D101      -3.13604  -0.00005  -0.00138  -0.00159  -0.00296  -3.13900
   D102      -3.13425  -0.00006  -0.00236   0.00062  -0.00171  -3.13596
   D103       0.00971  -0.00004  -0.00266   0.00167  -0.00096   0.00875
   D104       0.00109  -0.00003   0.00006   0.00118   0.00124   0.00232
   D105      -3.13813  -0.00001  -0.00024   0.00223   0.00198  -3.13615
   D106       0.00050  -0.00002   0.00083  -0.00039   0.00043   0.00094
   D107      -3.13326  -0.00002   0.00408   0.00008   0.00416  -3.12909
   D108       3.13608   0.00005   0.00158   0.00063   0.00223   3.13831
   D109       0.00232   0.00005   0.00483   0.00110   0.00596   0.00828
   D110      -0.00082   0.00002   0.00046  -0.00149  -0.00102  -0.00183
   D111      -3.14078   0.00006   0.00049   0.00229   0.00280  -3.13797
   D112       3.13841   0.00000   0.00077  -0.00254  -0.00176   3.13665
   D113      -0.00155   0.00004   0.00080   0.00125   0.00206   0.00051
   D114       0.00019   0.00000  -0.00078   0.00114   0.00036   0.00055
   D115       3.13337   0.00001  -0.00426   0.00064  -0.00359   3.12978
   D116       3.14013  -0.00004  -0.00082  -0.00271  -0.00352   3.13660
   D117      -0.00989  -0.00004  -0.00430  -0.00321  -0.00747  -0.01736
   D118      -1.07444  -0.00018  -0.01167   0.01478   0.00290  -1.07154
   D119       0.91456   0.00003  -0.00460   0.01412   0.01018   0.92474
   D120       3.13520   0.00014   0.00492   0.04008   0.04459  -3.10340
   D121       2.07689  -0.00018  -0.00763   0.01536   0.00751   2.08440
   D122      -2.21729   0.00003  -0.00057   0.01470   0.01479  -2.20250
   D123       0.00335   0.00014   0.00896   0.04066   0.04919   0.05254
   D124      -0.56602   0.00005   0.03682   0.02317   0.05884  -0.50718
   D125      -2.56868  -0.00009   0.03417   0.02478   0.06038  -2.50830
   D126       1.53990   0.00014   0.02588   0.00784   0.03341   1.57330
   D127       2.65957   0.00015   0.05523   0.02125   0.07535   2.73492
   D128       0.65691   0.00000   0.05258   0.02287   0.07689   0.73380
   D129      -1.51770   0.00023   0.04428   0.00592   0.04991  -1.46778
         Item               Value     Threshold  Converged?
 Maximum Force            0.001147     0.000450     NO 
 RMS     Force            0.000204     0.000300     YES
 Maximum Displacement     0.213956     0.001800     NO 
 RMS     Displacement     0.025480     0.001200     NO 
 Predicted change in Energy=-3.685084D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.215030   -3.192785    1.630216
      3          6           0       -1.979885   -2.667728    0.953366
      4          6           0       -1.790096   -1.623946    0.065256
      5          7           0       -0.692179   -3.163447    1.207988
      6          6           0        0.225601   -2.438802    0.501328
      7          7           0       -0.410202   -1.476832   -0.210584
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.138411    4.410739    1.162572
     10          6           0       -1.151680    3.563583    0.407509
     11          6           0       -1.224895    2.263270   -0.057792
     12          7           0        0.152873    3.981932    0.101420
     13          6           0        0.827546    2.970188   -0.516211
     14          7           0        0.012536    1.891353   -0.630592
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.703438   -0.025320    1.000115
     17          6           0        4.572149   -0.124709    0.011945
     18          6           0        3.204553    0.034295    0.153677
     19          7           0        4.763990   -0.421463   -1.346498
     20          6           0        3.555902   -0.435012   -1.987410
     21          7           0        2.571658   -0.160139   -1.101128
     22          1           0       -4.302089   -3.049930    3.517338
     23          1           0       -3.455156   -1.554158    3.080522
     24          1           0       -2.547538   -2.940919    3.722457
     25          1           0       -4.087879   -2.912566    1.030473
     26          1           0       -3.191427   -4.290775    1.650942
     27          1           0       -2.537924   -0.983243   -0.374634
     28          1           0       -0.477936   -3.943690    1.819811
     29          1           0        1.289357   -2.611158    0.519723
     30          1           0       -2.249981    3.166814    2.974936
     31          1           0       -2.784217    4.842357    3.203266
     32          1           0       -1.054972    4.478066    3.085892
     33          1           0       -3.150052    4.161963    0.823074
     34          1           0       -1.982490    5.470278    0.919718
     35          1           0       -2.056420    1.580509    0.002131
     36          1           0        0.534104    4.898388    0.312200
     37          1           0        1.849967    3.030472   -0.852342
     38          1           0        4.697697    1.239313    2.488619
     39          1           0        4.565024   -0.508807    2.815516
     40          1           0        6.087598    0.340577    3.108089
     41          1           0        6.272202   -0.966374    0.995148
     42          1           0        6.401358    0.759039    0.672652
     43          1           0        2.647061    0.272308    1.045231
     44          1           0        5.660831   -0.601326   -1.785581
     45          1           0        3.422748   -0.640278   -3.037427
     46          8           0       -0.544978   -0.354146   -3.294576
     47          1           0       -0.894856   -1.226071   -3.569266
     48          1           0       -0.652224    0.308737   -4.006013
     49         42           0        0.489547   -0.003677   -1.417347
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554068   0.000000
     3  C    2.545081   1.503127   0.000000
     4  C    3.557220   2.634538   1.383561   0.000000
     5  N    3.316847   2.558107   1.403124   2.209371   0.000000
     6  C    4.438771   3.698759   2.262944   2.217473   1.366308
     7  N    4.584462   3.768302   2.288432   1.414863   2.221829
     8  C    6.996060   7.569107   7.095057   6.405324   7.642413
     9  C    7.418912   7.693593   7.083332   6.143520   7.711156
    10  C    7.119663   7.169444   6.309764   5.237859   6.790054
    11  C    6.213226   6.048019   5.089911   3.930017   5.597789
    12  N    8.081824   8.071961   7.035087   5.933153   7.279770
    13  C    7.887157   7.676705   6.467412   5.319419   6.550107
    14  N    6.773660   6.432487   5.221483   4.011360   5.424758
    15  C    9.117421   9.163332   7.925688   7.646915   6.956498
    16  C    9.683651   9.485195   8.125144   7.718978   7.127059
    17  C    8.891499   8.524789   7.091006   6.536720   6.194965
    18  C    7.690660   7.335207   5.900749   5.263469   5.149918
    19  N    9.534584   8.955769   7.470939   6.811391   6.619188
    20  C    8.871279   8.157085   6.654181   5.848649   5.975041
    21  N    7.688274   7.081168   5.587978   4.746375   5.000451
    22  H    1.094926   2.182507   3.480325   4.501157   4.286891
    23  H    1.096279   2.201396   2.818023   3.445160   3.705433
    24  H    1.097197   2.210533   2.839846   3.960210   3.132800
    25  H    2.179139   1.095481   2.123565   2.805708   3.409579
    26  H    2.183074   1.098440   2.142131   3.404425   2.777286
    27  H    3.923504   3.059407   2.216412   1.078540   3.265693
    28  H    3.420894   2.844554   2.152825   3.190837   1.014400
    29  H    5.327039   4.675573   3.298362   3.265602   2.169151
    30  H    5.925388   6.571460   6.180743   5.623976   6.754336
    31  H    7.515558   8.198999   7.881014   7.255926   8.511795
    32  H    7.497205   8.101036   7.514353   6.848298   7.877236
    33  H    7.176850   7.399189   6.930436   5.991703   7.736338
    34  H    8.516000   8.779101   8.138076   7.148086   8.734369
    35  H    5.393714   5.174686   4.354105   3.216122   5.081374
    36  H    8.940964   9.014446   7.998584   6.928472   8.203620
    37  H    8.664513   8.399179   7.099144   5.979603   7.005148
    38  H    8.987447   9.109972   7.887463   7.494157   7.076374
    39  H    8.236185   8.314921   7.138934   7.013916   6.104871
    40  H    9.932195  10.060201   8.875642   8.670424   7.864728
    41  H   10.020172   9.765643   8.425752   8.142342   7.305822
    42  H   10.636796  10.440726   9.059072   8.552629   8.123469
    43  H    7.002039   6.834704   5.482780   4.923869   4.793894
    44  H   10.470703   9.857192   8.375703   7.745170   7.475738
    45  H    9.366870   8.506602   7.016084   6.145566   6.428262
    46  O    7.342064   6.280176   5.045457   3.801470   5.309135
    47  H    7.237173   6.023768   4.869278   3.764241   5.159134
    48  H    8.146138   7.113065   5.934431   4.648144   6.264460
    49  Mo   6.495223   5.760377   4.337690   3.165463   4.274694
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.355157   0.000000
     8  C    7.360969   6.593492   0.000000
     9  C    7.276126   6.287746   1.554061   0.000000
    10  C    6.159086   5.132018   2.544452   1.503806   0.000000
    11  C    4.952377   3.830853   3.473778   2.633519   1.382997
    12  N    6.433587   5.496590   3.412102   2.561230   1.403768
    13  C    5.536687   4.626166   4.487646   3.700053   2.263340
    14  N    4.480724   3.420495   4.550161   3.766870   2.286789
    15  C    6.011685   6.469937   8.270319   8.539943   7.455212
    16  C    6.006695   6.399162   8.992839   9.011083   7.760416
    17  C    4.948434   5.167356   8.354997   8.180821   6.820717
    18  C    3.887317   3.934799   7.174926   6.979856   5.612225
    19  N    5.299159   5.401515   9.175629   8.791401   7.345221
    20  C    4.615181   4.469058   8.655726   8.113500   6.624630
    21  N    3.641999   3.379088   7.406851   6.942766   5.477712
    22  H    5.474465   5.614163   7.644710   8.117142   7.958308
    23  H    4.580699   4.484317   5.944592   6.402527   6.216292
    24  H    4.279964   4.709625   7.239460   7.795336   7.432755
    25  H    4.371562   4.138462   7.593959   7.579490   7.137917
    26  H    4.053085   4.372501   8.640108   8.778593   8.209607
    27  H    3.243922   2.190375   6.054212   5.622958   4.817370
    28  H    2.120860   3.195697   8.348229   8.543162   7.668617
    29  H    1.077786   2.169918   7.898664   7.840273   6.640684
    30  H    6.608341   5.924169   1.096330   2.201013   2.820527
    31  H    8.329151   7.564554   1.095143   2.183528   3.480906
    32  H    7.494191   6.836906   1.096933   2.208514   2.831849
    33  H    7.420826   6.353836   2.178605   1.095704   2.127028
    34  H    8.222181   7.211935   2.183535   1.098140   2.141982
    35  H    4.648837   3.478881   3.766751   3.059991   2.217086
    36  H    7.346108   6.465945   3.582969   2.846624   2.152360
    37  H    5.863783   5.082913   5.402795   4.676769   3.298684
    38  H    6.121887   6.383868   7.371483   7.651713   6.629363
    39  H    5.283080   5.903154   8.122321   8.477629   7.420483
    40  H    6.991649   7.519173   9.015687   9.381816   8.371861
    41  H    6.242859   6.809469   9.943886   9.983976   8.716642
    42  H    6.956689   7.223335   9.347179   9.300677   8.061275
    43  H    3.675516   3.739440   6.344999   6.327804   5.066518
    44  H    6.176407   6.332817  10.131940   9.728338   8.280484
    45  H    5.096982   4.835532   9.292122   8.606930   7.103901
    46  O    4.398690   3.284752   7.682026   6.716348   5.424216
    47  H    4.392708   3.402722   8.376843   7.463936   6.230688
    48  H    5.351231   4.201442   7.882263   6.763833   5.506601
    49  Mo   3.111402   2.106185   6.413220   5.748844   4.330019
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208482   0.000000
    13  C    2.218647   1.363920   0.000000
    14  N    1.413385   2.219472   1.356912   0.000000
    15  C    7.195380   6.700625   5.941704   6.259817   0.000000
    16  C    7.372829   6.904672   5.920020   6.222476   1.542916
    17  C    6.270010   6.033449   4.886654   5.026672   2.542688
    18  C    4.963170   4.989922   3.836454   3.775277   3.058673
    19  N    6.688445   6.538253   5.261964   5.332725   3.874118
    20  C    5.818949   5.954260   4.604752   4.450660   4.781612
    21  N    4.623340   4.945037   3.630840   3.313477   4.444062
    22  H    7.104982   8.997903   8.878316   7.761287  10.151441
    23  H    5.421793   7.248532   7.193589   6.137491   8.896712
    24  H    6.566830   8.266196   8.018646   6.989554   8.512633
    25  H    6.014173   8.147468   7.820513   6.530710   9.946013
    26  H    7.052838   9.056658   8.577312   7.327311   9.610749
    27  H    3.516288   5.667449   5.193847   3.851449   8.353400
    28  H    6.527610   8.134266   7.413703   6.347658   7.124358
    29  H    5.514983   6.703388   5.695424   4.819347   5.246729
    30  H    3.326354   3.833434   4.658104   4.443604   8.032854
    31  H    4.440459   4.357555   5.512201   5.588267   9.251061
    32  H    3.849278   3.257624   4.335056   4.652194   7.583464
    33  H    2.843799   3.385633   4.362946   4.155813   9.372380
    34  H    3.437205   2.728472   4.025995   4.380901   9.011794
    35  H    1.077584   3.264608   3.243014   2.185758   7.788209
    36  H    3.189799   1.014720   2.119039   3.194237   6.918217
    37  H    3.267214   2.166810   1.077944   2.173228   5.457027
    38  H    6.527617   5.820318   5.196441   5.666160   1.097153
    39  H    7.033027   6.855664   6.096930   6.193672   1.097085
    40  H    8.197079   7.584227   6.907862   7.299933   1.094273
    41  H    8.230780   7.920269   6.886581   7.070576   2.172585
    42  H    7.807432   7.053858   6.113098   6.617978   2.171991
    43  H    4.491395   4.568704   3.609334   3.517159   2.930342
    44  H    7.655350   7.409766   6.142285   6.280978   4.333803
    45  H    6.237740   6.473737   5.111464   4.881757   5.835469
    46  O    4.217811   5.551699   4.544704   3.528442   8.157592
    47  H    4.961338   6.457164   5.467760   4.379212   8.706099
    48  H    4.442590   5.568802   4.631605   3.786826   8.720916
    49  Mo   3.150674   4.278444   3.125726   2.106575   6.112629
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505381   0.000000
    18  C    2.639022   1.384083   0.000000
    19  N    2.558531   1.403650   2.211353   0.000000
    20  C    3.702035   2.264170   2.219898   1.367636   0.000000
    21  N    3.773784   2.289575   1.418766   2.221445   1.352696
    22  H   10.751524   9.979819   8.785007  10.618829   9.944248
    23  H    9.515529   8.711895   7.445894   9.404034   8.723036
    24  H    9.164632   8.508165   7.394231   9.246643   8.725488
    25  H   10.208184   9.154541   7.914060   9.497956   8.583314
    26  H    9.886168   8.961893   7.864897   9.340496   8.580849
    27  H    8.409970   7.172144   5.855813   7.387696   6.327426
    28  H    7.364436   6.584554   5.671076   7.064657   6.563353
    29  H    5.138234   4.149336   3.286395   4.511166   4.019770
    30  H    8.794687   8.133566   6.893774   8.985895   8.444306
    31  H   10.029380   9.432518   8.263343  10.265651   9.746325
    32  H    8.384931   7.892983   6.818251   8.804078   8.434268
    33  H    9.795355   8.869378   7.607019   9.399303   8.602373
    34  H    9.448892   8.665519   7.552625   9.239228   8.602187
    35  H    7.986868   6.844398   5.485579   7.234962   6.286394
    36  H    7.172039   6.451935   5.551201   6.996001   6.547108
    37  H    5.255350   4.255871   3.438612   4.544401   4.025937
    38  H    2.196920   2.830235   3.022168   4.179796   4.913440
    39  H    2.196686   2.829768   3.038294   4.167682   4.908347
    40  H    2.173710   3.478388   4.139361   4.709139   5.742398
    41  H    1.099590   2.136648   3.334648   2.838121   4.068941
    42  H    1.099793   2.136247   3.318757   2.855088   4.074102
    43  H    3.071167   2.220646   1.078109   3.268497   3.243949
    44  H    2.844942   2.154877   3.193436   1.014628   2.121113
    45  H    4.677762   3.299334   3.268914   2.169343   1.078146
    46  O    7.589150   6.096779   5.108847   5.655500   4.304932
    47  H    8.115327   6.627686   5.679259   6.132751   4.789290
    48  H    8.097367   6.604993   5.679179   6.077959   4.726124
    49  Mo   5.747108   4.327258   3.137007   4.295396   3.148579
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.770948   0.000000
    23  H    7.466724   1.773538   0.000000
    24  H    7.563457   1.769861   1.777345   0.000000
    25  H    7.514587   2.499851   2.539353   3.101650   0.000000
    26  H    7.605866   2.501340   3.098762   2.554972   1.757290
    27  H    5.226195   4.746675   3.620133   4.540787   2.845870
    28  H    5.669848   4.278382   4.020335   2.984772   3.836399
    29  H    3.206080   6.359441   5.494119   5.008794   5.409841
    30  H    7.136604   6.569114   4.873518   6.160498   6.642114
    31  H    8.499305   8.043057   6.432778   7.804163   8.158395
    32  H    7.224716   8.209788   6.492198   7.594360   8.248922
    33  H    7.424357   7.784448   6.153308   7.695477   7.139432
    34  H    7.518356   9.204461   7.495367   8.883854   8.643900
    35  H    5.066176   6.232229   4.610759   5.875827   5.037067
    36  H    5.633633   9.840601   8.075466   9.087415   9.104376
    37  H    3.280660   9.690882   8.039315   8.713458   8.609455
    38  H    4.400545  10.022575   8.638451   8.455183   9.826018
    39  H    4.408535   9.250706   8.092359   7.571411   9.156264
    40  H    5.507274  10.936573   9.729077   9.258037  10.883004
    41  H    4.328789  11.068798   9.965730   9.440596  10.541356
    42  H    4.319466  11.711715  10.406709  10.152525  11.119030
    43  H    2.190789   8.089454   6.686960   6.669050   7.450037
    44  H    3.194701  11.548870  10.377286  10.158224  10.407178
    45  H    2.168903  10.413668   9.250407   9.307701   8.838587
    46  O    3.816054   8.233183   7.109925   7.742118   6.148472
    47  H    4.386871   8.071905   7.133194   7.670808   5.847842
    48  H    4.364816   9.011269   7.845112   8.595448   6.895412
    49  Mo   2.111790   7.522670   6.180251   6.653486   5.950319
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.933166   0.000000
    28  H    2.740806   4.221775   0.000000
    29  H    4.917133   4.254182   2.566943   0.000000
    30  H    7.632491   5.340928   7.418472   7.206938   0.000000
    31  H    9.273060   6.841027   9.188444   8.907879   1.773411
    32  H    9.138714   6.633271   8.535918   7.895454   1.777565
    33  H    8.493283   5.318115   8.592747   8.104045   2.535933
    34  H    9.862777   6.605436   9.575836   8.727805   3.098615
    35  H    6.203128   2.635645   6.025973   5.388154   3.375115
    36  H   10.005625   6.671033   9.026598   7.550282   4.223699
    37  H    9.234866   5.965878   7.822946   5.833082   5.610367
    38  H    9.670670   8.092724   7.355135   5.506311   7.226478
    39  H    8.707586   7.800898   6.182338   4.518909   7.744669
    40  H   10.472488   9.395823   7.944863   6.199637   8.804577
    41  H   10.051964   8.915991   7.423533   5.268784   9.676280
    42  H   10.884815   9.167504   8.411678   6.124882   9.270575
    43  H    7.434820   5.520552   5.304736   3.230155   6.006907
    44  H   10.187453   8.328038   7.864777   5.335133   9.972078
    45  H    8.891245   6.537407   7.051286   4.592280   9.100676
    46  O    6.852655   3.590774   6.248702   4.796641   7.389924
    47  H    6.474351   3.600598   6.049912   4.838294   7.997523
    48  H    7.720376   4.290919   7.214828   5.725191   7.710712
    49  Mo   6.429867   3.348490   5.190272   3.345280   6.070352
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771094   0.000000
    33  H    2.502416   3.099940   0.000000
    34  H    2.500329   2.556772   1.756198   0.000000
    35  H    4.627809   4.348369   2.921281   3.997216   0.000000
    36  H    4.401439   3.224159   3.791612   2.651298   4.220815
    37  H    6.419233   5.103321   5.393282   4.876533   4.253513
    38  H    8.334968   6.628684   8.538330   8.061477   7.205354
    39  H    9.099267   7.518401   9.236250   9.067163   7.491588
    40  H    9.949080   8.254430  10.254680   9.809644   8.803945
    41  H   10.983436   9.364860  10.728854  10.467861   8.765765
    42  H   10.365920   8.674777  10.140610   9.620069   8.523991
    43  H    7.418978   5.963031   6.984646   6.961851   4.992211
    44  H   11.217893   9.727974  10.350153  10.129332   8.216586
    45  H   10.369762   9.151090   9.009255   9.067220   6.647713
    46  O    8.616252   8.020021   6.643545   7.331482   4.110428
    47  H    9.287771   8.766638   7.308178   8.134802   4.688389
    48  H    8.779113   8.236542   6.663826   7.257681   4.433327
    49  Mo   7.453298   6.538403   5.968142   6.444922   3.317606
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564520   0.000000
    38  H    5.954925   4.741291   0.000000
    39  H    7.193932   5.775051   1.783364   0.000000
    40  H    7.709211   6.393596   1.767285   1.767847   0.000000
    41  H    8.233323   6.240525   3.094281   2.537235   2.491329
    42  H    7.189493   5.310384   2.535915   3.093772   2.490966
    43  H    5.138340   3.441455   2.687671   2.724451   4.012149
    44  H    7.805823   5.346361   4.752301   4.730692   5.001731
    45  H    7.088094   4.552213   5.974574   5.964815   6.769850
    46  O    6.462381   4.812059   7.966812   7.966760   9.244881
    47  H    7.390311   5.747512   8.605390   8.431501   9.787550
    48  H    6.412428   4.859470   8.465688   8.626779   9.799830
    49  Mo   5.198419   3.372837   5.874531   5.897609   7.206681
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760038   0.000000
    43  H    3.831252   3.804008   0.000000
    44  H    2.870450   2.905491   4.226056   0.000000
    45  H    4.948472   4.959323   4.254715   2.564693   0.000000
    46  O    8.077778   8.076488   5.423604   6.391419   3.986333
    47  H    8.501061   8.670022   6.006988   6.822674   4.389501
    48  H    8.636272   8.476185   6.033380   6.753755   4.294670
    49  Mo   6.339244   6.316592   3.285624   5.218712   3.410804
                   46         47         48         49
    46  O    0.000000
    47  H    0.978837   0.000000
    48  H    0.978294   1.614079   0.000000
    49  Mo   2.171879   2.835767   2.846478   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.630684   -2.578771    2.182397
      2          6           0       -4.172838   -3.158098    0.814959
      3          6           0       -2.793254   -2.705563    0.425919
      4          6           0       -2.358347   -1.689007   -0.405772
      5          7           0       -1.621042   -3.257374    0.964602
      6          6           0       -0.533735   -2.590907    0.474313
      7          7           0       -0.945999   -1.613261   -0.368715
      8          6           0       -2.896016    4.197736    2.061075
      9          6           0       -2.634409    4.375076    0.539491
     10          6           0       -1.549078    3.467611    0.029594
     11          6           0       -1.583186    2.163728   -0.430195
     12          7           0       -0.189601    3.817264    0.018282
     13          6           0        0.553007    2.762940   -0.425804
     14          7           0       -0.270036    1.722330   -0.710307
     15          6           0        4.044894   -0.078698    3.451780
     16          6           0        4.812225   -0.433053    2.160956
     17          6           0        3.924859   -0.496895    0.946592
     18          6           0        2.569798   -0.270049    0.779149
     19          7           0        4.398022   -0.828085   -0.332729
     20          6           0        3.363181   -0.795970   -1.226318
     21          7           0        2.222079   -0.457671   -0.583490
     22          1           0       -5.642848   -2.927824    2.411638
     23          1           0       -4.645227   -1.482766    2.162645
     24          1           0       -3.974339   -2.898957    3.001257
     25          1           0       -4.875453   -2.847853    0.033832
     26          1           0       -4.210239   -4.255374    0.848965
     27          1           0       -2.956379   -1.021711   -1.006042
     28          1           0       -1.587828   -4.035272    1.614817
     29          1           0        0.489254   -2.813539    0.730341
     30          1           0       -3.208408    3.172360    2.291192
     31          1           0       -3.694156    4.875539    2.381844
     32          1           0       -2.002775    4.426849    2.655121
     33          1           0       -3.556796    4.168577   -0.014700
     34          1           0       -2.374861    5.421175    0.329190
     35          1           0       -2.440865    1.522751   -0.551530
     36          1           0        0.181412    4.718265    0.301484
     37          1           0        1.626234    2.767921   -0.526410
     38          1           0        3.566844    0.906100    3.378394
     39          1           0        3.276301   -0.827193    3.681161
     40          1           0        4.737134   -0.046190    4.298645
     41          1           0        5.319346   -1.400145    2.290025
     42          1           0        5.604335    0.310721    1.990943
     43          1           0        1.841201    0.011139    1.522384
     44          1           0        5.359611   -1.058875   -0.559781
     45          1           0        3.456090   -1.014432   -2.278003
     46          8           0       -0.335867   -0.543865   -3.413994
     47          1           0       -0.659906   -1.403099   -3.752870
     48          1           0       -0.248752    0.109831   -4.136594
     49         42           0        0.272751   -0.207856   -1.356389
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1867744      0.1498676      0.1177118
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2051.4914448084 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12989 LenP2D=   51017.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986    0.002436   -0.001867    0.004374 Ang=   0.61 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92579746     A.U. after   17 cycles
            NFock= 17  Conv=0.73D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12989 LenP2D=   51017.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000092621   -0.000187033   -0.000120320
      3        6          -0.000043847    0.000100375    0.000056744
      4        6           0.000062292    0.000176915    0.000158923
      5        7          -0.000036277    0.000003111    0.000059943
      6        6           0.000052747    0.000397782    0.000189172
      7        7          -0.000316033   -0.000555070   -0.000371350
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000046129    0.000085622    0.000076018
     10        6          -0.000227562    0.000060077   -0.000399376
     11        6           0.000248371   -0.000158919    0.000442186
     12        7          -0.000018103    0.000135225    0.000338919
     13        6           0.000147832   -0.000500243    0.000130998
     14        7           0.000064261    0.000377096   -0.000260629
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000032917    0.000028504   -0.000026990
     17        6           0.000158708   -0.000037693   -0.000042504
     18        6           0.000085117   -0.000034960   -0.000400927
     19        7          -0.000120579    0.000125759    0.000010236
     20        6           0.000092836   -0.000086054   -0.000379003
     21        7          -0.000214048    0.000400531    0.001081558
     22        1          -0.000063310   -0.000035719    0.000052464
     23        1          -0.000001226   -0.000043417   -0.000013670
     24        1          -0.000029109   -0.000012192    0.000009093
     25        1           0.000025818    0.000054736    0.000037524
     26        1          -0.000086258    0.000001668   -0.000077198
     27        1           0.000004823   -0.000061524   -0.000163097
     28        1          -0.000014029   -0.000016611   -0.000048449
     29        1          -0.000024522   -0.000082691   -0.000017626
     30        1           0.000000117    0.000020516   -0.000011117
     31        1          -0.000016179    0.000024805    0.000002631
     32        1          -0.000006823    0.000000811    0.000015827
     33        1           0.000019745   -0.000086554    0.000050014
     34        1          -0.000041923   -0.000001787   -0.000051725
     35        1          -0.000059172   -0.000007913   -0.000115935
     36        1           0.000005517    0.000001301   -0.000082440
     37        1          -0.000006220    0.000062306   -0.000000128
     38        1           0.000025497   -0.000014784   -0.000021323
     39        1           0.000070367    0.000006688   -0.000001058
     40        1           0.000075218   -0.000015118    0.000013492
     41        1          -0.000009511   -0.000055386    0.000042997
     42        1           0.000007434   -0.000040433   -0.000011041
     43        1           0.000067249   -0.000023495    0.000037192
     44        1           0.000028721    0.000056010    0.000001741
     45        1          -0.000028115   -0.000074223    0.000035378
     46        8          -0.000412185    0.000259503   -0.000391627
     47        1           0.000041321   -0.000036202    0.000200648
     48        1          -0.000016234   -0.000243812    0.000078249
     49       42           0.000354080   -0.000104812   -0.000093682
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001081558 RMS     0.000176786

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000554547 RMS     0.000104465
 Search for a local minimum.
 Step number  24 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
 DE= -1.14D-04 DEPred=-3.69D-05 R= 3.08D+00
 TightC=F SS=  1.41D+00  RLast= 1.82D-01 DXNew= 3.0514D+00 5.4746D-01
 Trust test= 3.08D+00 RLast= 1.82D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00083   0.00127   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00250   0.00457   0.00527   0.00558   0.00731
     Eigenvalues ---    0.00749   0.01232   0.01338   0.01397   0.01448
     Eigenvalues ---    0.01483   0.01641   0.01728   0.01824   0.01863
     Eigenvalues ---    0.01876   0.01903   0.01925   0.02066   0.02158
     Eigenvalues ---    0.02182   0.02226   0.02277   0.02371   0.02762
     Eigenvalues ---    0.03376   0.03759   0.04004   0.04044   0.04150
     Eigenvalues ---    0.04468   0.05204   0.05310   0.05332   0.05352
     Eigenvalues ---    0.05359   0.05370   0.05558   0.05561   0.05567
     Eigenvalues ---    0.05640   0.09363   0.09423   0.09457   0.09618
     Eigenvalues ---    0.11900   0.12591   0.12858   0.12911   0.13077
     Eigenvalues ---    0.14393   0.14569   0.15070   0.15780   0.15929
     Eigenvalues ---    0.15974   0.15984   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16005   0.16012   0.16014   0.16024   0.16056
     Eigenvalues ---    0.16079   0.16170   0.17925   0.19638   0.21029
     Eigenvalues ---    0.22035   0.22797   0.22813   0.23198   0.23257
     Eigenvalues ---    0.23806   0.23854   0.24411   0.24640   0.24989
     Eigenvalues ---    0.25995   0.27382   0.27478   0.28035   0.31955
     Eigenvalues ---    0.32129   0.32183   0.33719   0.33734   0.33764
     Eigenvalues ---    0.33786   0.33840   0.33903   0.34019   0.34034
     Eigenvalues ---    0.34080   0.34097   0.34116   0.34206   0.34244
     Eigenvalues ---    0.34264   0.34376   0.35760   0.36067   0.36195
     Eigenvalues ---    0.36326   0.36365   0.36394   0.39169   0.39575
     Eigenvalues ---    0.40220   0.42717   0.42955   0.43071   0.45084
     Eigenvalues ---    0.45379   0.45428   0.45519   0.45570   0.45587
     Eigenvalues ---    0.49361   0.49839   0.50416   0.53085   0.54173
     Eigenvalues ---    0.54336   0.54771   0.589501000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-1.30656963D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.63950   -0.58255   -0.21644   -0.12532    0.28481
 Iteration  1 RMS(Cart)=  0.02762632 RMS(Int)=  0.00032782
 Iteration  2 RMS(Cart)=  0.00047455 RMS(Int)=  0.00011517
 New curvilinear step failed, DQL= 6.07D-06 SP=-3.63D-03.
 ITry= 1 IFail=1 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02601657 RMS(Int)=  0.00030788
 Iteration  2 RMS(Cart)=  0.00044105 RMS(Int)=  0.00011382
 New curvilinear step failed, DQL= 5.77D-06 SP=-2.48D-03.
 ITry= 2 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02453108 RMS(Int)=  0.00029112
 Iteration  2 RMS(Cart)=  0.00041362 RMS(Int)=  0.00011257
 New curvilinear step failed, DQL= 5.47D-06 SP=-1.61D-03.
 ITry= 3 IFail=1 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02319371 RMS(Int)=  0.00027716
 Iteration  2 RMS(Cart)=  0.00039149 RMS(Int)=  0.00011142
 New curvilinear step failed, DQL= 5.17D-06 SP=-1.34D-03.
 ITry= 4 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02203136 RMS(Int)=  0.00026558
 Iteration  2 RMS(Cart)=  0.00037387 RMS(Int)=  0.00011035
 New curvilinear step failed, DQL= 4.91D-06 SP=-9.49D-04.
 ITry= 5 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02107287 RMS(Int)=  0.00025598
 Iteration  2 RMS(Cart)=  0.00035993 RMS(Int)=  0.00010936
 Iteration  3 RMS(Cart)=  0.00000042 RMS(Int)=  0.00010936
 ITry= 6 IFail=0 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00026   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00015   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00004   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00004   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00008   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00025   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00002   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00007   0.00000   0.00000   0.00000   4.60240
    R1        2.93676   0.00004   0.00056   0.00015   0.00065   2.93741
    R2        2.06911   0.00009   0.00031   0.00004   0.00035   2.06946
    R3        2.07167  -0.00004  -0.00029   0.00004  -0.00030   2.07137
    R4        2.07340  -0.00001   0.00003   0.00001   0.00003   2.07343
    R5        2.84050  -0.00019  -0.00060  -0.00003  -0.00063   2.83986
    R6        2.07016  -0.00003  -0.00015  -0.00003  -0.00016   2.07000
    R7        2.07575   0.00000  -0.00006   0.00002  -0.00005   2.07571
    R8        2.61455  -0.00003  -0.00003   0.00024   0.00007   2.61462
    R9        2.65152  -0.00007  -0.00071   0.00017  -0.00062   2.65090
   R10        2.67370  -0.00014  -0.00059   0.00039  -0.00040   2.67330
   R11        2.03815   0.00003   0.00008  -0.00009   0.00003   2.03818
   R12        2.58195  -0.00005   0.00054  -0.00037   0.00036   2.58230
   R13        1.91694  -0.00002  -0.00003  -0.00002  -0.00004   1.91690
   R14        2.56088  -0.00012  -0.00101   0.00028  -0.00087   2.56001
   R15        2.03672  -0.00001  -0.00007  -0.00003  -0.00008   2.03664
   R16        3.98011  -0.00002   0.00018   0.00108   0.00070   3.98081
   R17        2.93675  -0.00008  -0.00006  -0.00026  -0.00019   2.93656
   R18        2.07176  -0.00002  -0.00017   0.00006  -0.00014   2.07162
   R19        2.06952   0.00003  -0.00011   0.00007  -0.00015   2.06937
   R20        2.07290   0.00000   0.00028  -0.00011   0.00030   2.07320
   R21        2.84178  -0.00003   0.00051  -0.00067   0.00024   2.84202
   R22        2.07058  -0.00001  -0.00013   0.00006  -0.00010   2.07048
   R23        2.07518   0.00000   0.00000   0.00001   0.00000   2.07519
   R24        2.61348  -0.00005  -0.00047   0.00003  -0.00048   2.61300
   R25        2.65274   0.00004   0.00046   0.00011   0.00056   2.65329
   R26        2.67091  -0.00009  -0.00103   0.00043  -0.00080   2.67011
   R27        2.03634   0.00004   0.00019   0.00014   0.00026   2.03660
   R28        2.57743   0.00022   0.00118  -0.00045   0.00103   2.57846
   R29        1.91754  -0.00001   0.00003  -0.00004   0.00001   1.91755
   R30        2.56419  -0.00018  -0.00065  -0.00003  -0.00066   2.56354
   R31        2.03702   0.00000   0.00008  -0.00020  -0.00002   2.03700
   R32        3.98085  -0.00005  -0.00119  -0.00159  -0.00194   3.97891
   R33        2.91569   0.00008   0.00085  -0.00034   0.00060   2.91629
   R34        2.07332  -0.00003   0.00004   0.00000   0.00013   2.07344
   R35        2.07319  -0.00005  -0.00015  -0.00001  -0.00014   2.07305
   R36        2.06788   0.00007  -0.00005   0.00015  -0.00003   2.06784
   R37        2.84476  -0.00005   0.00065  -0.00059   0.00041   2.84517
   R38        2.07792   0.00004  -0.00015   0.00018  -0.00006   2.07786
   R39        2.07831  -0.00002  -0.00026   0.00011  -0.00021   2.07810
   R40        2.61554  -0.00004   0.00107  -0.00065   0.00088   2.61641
   R41        2.65251  -0.00003  -0.00046   0.00010  -0.00045   2.65207
   R42        2.68108  -0.00026  -0.00053  -0.00024  -0.00056   2.68052
   R43        2.03733  -0.00001   0.00006  -0.00011   0.00000   2.03733
   R44        2.58446   0.00000  -0.00018  -0.00013  -0.00031   2.58415
   R45        1.91737   0.00001  -0.00001   0.00007   0.00002   1.91739
   R46        2.55622   0.00027   0.00079   0.00018   0.00087   2.55710
   R47        2.03740  -0.00002  -0.00009   0.00002  -0.00008   2.03732
   R48        3.99071   0.00000  -0.00073   0.00097  -0.00017   3.99054
   R49        1.84973  -0.00004  -0.00014   0.00010  -0.00009   1.84965
   R50        1.84871  -0.00022  -0.00075   0.00032  -0.00059   1.84812
   R51        4.10426   0.00029   0.00546  -0.00314   0.00389   4.10815
    A1        1.91530   0.00002   0.00022   0.00023   0.00032   1.91561
    A2        1.93986  -0.00002  -0.00007  -0.00018  -0.00015   1.93971
    A3        1.95161   0.00002  -0.00064   0.00048  -0.00041   1.95120
    A4        1.88622   0.00000   0.00007  -0.00004   0.00005   1.88627
    A5        1.87937  -0.00003  -0.00001  -0.00046  -0.00026   1.87912
    A6        1.88928   0.00001   0.00047  -0.00006   0.00046   1.88974
    A7        1.96698  -0.00035  -0.00388   0.00053  -0.00366   1.96332
    A8        1.91016   0.00011   0.00070  -0.00038   0.00051   1.91067
    A9        1.91252   0.00010   0.00066   0.00013   0.00076   1.91328
   A10        1.89531   0.00008   0.00157  -0.00098   0.00109   1.89640
   A11        1.91772   0.00014   0.00128   0.00056   0.00157   1.91929
   A12        1.85786  -0.00006  -0.00012   0.00010  -0.00008   1.85778
   A13        2.29868   0.00010   0.00055   0.00033   0.00068   2.29936
   A14        2.15196  -0.00014  -0.00137   0.00008  -0.00132   2.15065
   A15        1.83084   0.00005   0.00058  -0.00046   0.00035   1.83119
   A16        1.91492  -0.00009  -0.00066   0.00036  -0.00047   1.91445
   A17        2.23299   0.00010   0.00067  -0.00010   0.00062   2.23361
   A18        2.13525  -0.00001   0.00000  -0.00026  -0.00013   2.13512
   A19        1.91265  -0.00003  -0.00046   0.00039  -0.00027   1.91238
   A20        2.18343   0.00001   0.00010  -0.00013   0.00004   2.18347
   A21        2.18709   0.00002   0.00036  -0.00026   0.00023   2.18733
   A22        1.91032  -0.00004  -0.00013   0.00014  -0.00007   1.91025
   A23        2.17650  -0.00003  -0.00069   0.00003  -0.00067   2.17582
   A24        2.19635   0.00008   0.00083  -0.00016   0.00075   2.19711
   A25        1.85600   0.00011   0.00068  -0.00040   0.00048   1.85647
   A26        2.21563  -0.00005  -0.00116  -0.00067  -0.00156   2.21407
   A27        2.21065  -0.00007   0.00020   0.00066   0.00054   2.21118
   A28        1.93929  -0.00001   0.00009  -0.00012   0.00003   1.93932
   A29        1.91648  -0.00002   0.00005  -0.00034  -0.00008   1.91640
   A30        1.94907   0.00003  -0.00041   0.00071  -0.00009   1.94898
   A31        1.88569   0.00001   0.00024  -0.00005   0.00027   1.88595
   A32        1.88989   0.00000  -0.00013   0.00011  -0.00013   1.88977
   A33        1.88134  -0.00001   0.00018  -0.00033   0.00002   1.88136
   A34        1.96559  -0.00001  -0.00037  -0.00037  -0.00036   1.96522
   A35        1.90922  -0.00001  -0.00044  -0.00016  -0.00062   1.90860
   A36        1.91346   0.00002   0.00028   0.00056   0.00054   1.91400
   A37        1.89899  -0.00002   0.00080  -0.00139   0.00005   1.89905
   A38        1.91700   0.00001  -0.00053   0.00112  -0.00002   1.91698
   A39        1.85630   0.00001   0.00030   0.00025   0.00045   1.85674
   A40        2.29676   0.00000   0.00018  -0.00046  -0.00011   2.29664
   A41        2.15481   0.00001  -0.00028   0.00012  -0.00011   2.15470
   A42        1.82972  -0.00002  -0.00015   0.00016  -0.00012   1.82960
   A43        1.91496   0.00003   0.00008  -0.00007   0.00009   1.91505
   A44        2.23682   0.00002   0.00084  -0.00035   0.00061   2.23743
   A45        2.13105  -0.00004  -0.00074   0.00058  -0.00050   2.13056
   A46        1.91492  -0.00005  -0.00003  -0.00022  -0.00013   1.91479
   A47        2.18097   0.00006   0.00024   0.00033   0.00039   2.18137
   A48        2.18729  -0.00001  -0.00020  -0.00010  -0.00026   2.18703
   A49        1.90799  -0.00005  -0.00090   0.00051  -0.00066   1.90732
   A50        2.17596  -0.00003  -0.00010  -0.00012  -0.00016   2.17581
   A51        2.19923   0.00009   0.00101  -0.00037   0.00083   2.20006
   A52        1.85718   0.00009   0.00101  -0.00033   0.00083   1.85802
   A53        2.19731  -0.00014  -0.00023  -0.00074  -0.00079   2.19651
   A54        2.22774   0.00005  -0.00090   0.00080  -0.00030   2.22744
   A55        1.94645  -0.00001  -0.00024   0.00031  -0.00011   1.94634
   A56        1.94620   0.00001  -0.00053   0.00035  -0.00034   1.94586
   A57        1.91737  -0.00006   0.00034  -0.00065   0.00007   1.91744
   A58        1.89771   0.00003   0.00047   0.00009   0.00045   1.89816
   A59        1.87626   0.00003   0.00009  -0.00007   0.00004   1.87630
   A60        1.87721   0.00000  -0.00010  -0.00006  -0.00010   1.87711
   A61        1.97302  -0.00006   0.00038  -0.00071   0.00021   1.97323
   A62        1.91044  -0.00001  -0.00140   0.00090  -0.00104   1.90940
   A63        1.90943   0.00003   0.00051  -0.00021   0.00038   1.90981
   A64        1.90630   0.00003  -0.00010   0.00032   0.00001   1.90631
   A65        1.90554   0.00001   0.00092  -0.00066   0.00054   1.90608
   A66        1.85540   0.00000  -0.00035   0.00042  -0.00012   1.85528
   A67        2.30197  -0.00020  -0.00142   0.00004  -0.00120   2.30077
   A68        2.14901   0.00021   0.00181  -0.00024   0.00149   2.15051
   A69        1.83220  -0.00001  -0.00038   0.00019  -0.00029   1.83191
   A70        1.91183   0.00011   0.00026   0.00006   0.00025   1.91208
   A71        2.24080  -0.00013  -0.00129  -0.00002  -0.00128   2.23952
   A72        2.13055   0.00002   0.00102  -0.00002   0.00104   2.13158
   A73        1.91230   0.00000   0.00039  -0.00016   0.00033   1.91263
   A74        2.18597  -0.00002  -0.00055   0.00009  -0.00051   2.18546
   A75        2.18492   0.00002   0.00015   0.00007   0.00018   2.18509
   A76        1.91100  -0.00006  -0.00002  -0.00008   0.00000   1.91100
   A77        2.17412   0.00005   0.00079   0.00013   0.00082   2.17494
   A78        2.19805   0.00001  -0.00078  -0.00005  -0.00083   2.19722
   A79        1.85745  -0.00004  -0.00026   0.00000  -0.00029   1.85716
   A80        2.16772   0.00055   0.00217   0.00299   0.00399   2.17171
   A81        2.25795  -0.00051  -0.00194  -0.00308  -0.00378   2.25417
   A82        1.93940   0.00004  -0.00026   0.00067   0.00007   1.93947
   A83        2.16103  -0.00032  -0.01062  -0.00096  -0.01111   2.14993
   A84        2.17906   0.00028   0.00984   0.00063   0.01014   2.18920
   A85        1.89492   0.00015   0.00845  -0.00126   0.00803   1.90296
   A86        1.85831   0.00018  -0.00236   0.00465   0.00023   1.85854
   A87        1.75064  -0.00041  -0.02794  -0.00418  -0.02965   1.72100
   A88        1.80697  -0.00038  -0.00068  -0.00914  -0.00555   1.80142
   A89        1.93918   0.00011   0.00537   0.00673   0.00834   1.94752
   A90        2.19827   0.00037   0.01689   0.00316   0.01784   2.21611
    D1        3.12924  -0.00002  -0.00036  -0.00038  -0.00055   3.12869
    D2        1.01838   0.00003  -0.00028   0.00077   0.00013   1.01850
    D3       -1.01276  -0.00001  -0.00091   0.00079  -0.00051  -1.01327
    D4        1.04387  -0.00002  -0.00054  -0.00037  -0.00072   1.04315
    D5       -1.06699   0.00003  -0.00045   0.00079  -0.00005  -1.06704
    D6       -3.09813  -0.00001  -0.00109   0.00081  -0.00068  -3.09881
    D7       -1.06968  -0.00003  -0.00064  -0.00051  -0.00092  -1.07059
    D8        3.10265   0.00003  -0.00056   0.00065  -0.00024   3.10240
    D9        1.07151  -0.00002  -0.00119   0.00067  -0.00087   1.07063
   D10       -1.70317  -0.00006   0.00445  -0.01853  -0.00479  -1.70796
   D11        1.36583  -0.00008  -0.00080  -0.01966  -0.01062   1.35521
   D12        0.41615  -0.00010   0.00391  -0.01934  -0.00576   0.41039
   D13       -2.79804  -0.00011  -0.00135  -0.02048  -0.01159  -2.80963
   D14        2.44175  -0.00005   0.00536  -0.01947  -0.00436   2.43739
   D15       -0.77244  -0.00006   0.00010  -0.02060  -0.01019  -0.78263
   D16        3.07105  -0.00002  -0.00608   0.00159  -0.00533   3.06572
   D17       -0.06242  -0.00008  -0.00901   0.00192  -0.00806  -0.07048
   D18       -0.00777   0.00000  -0.00148   0.00256  -0.00022  -0.00799
   D19       -3.14124  -0.00006  -0.00440   0.00289  -0.00295   3.13900
   D20       -3.08239   0.00005   0.00651   0.00012   0.00659  -3.07580
   D21        0.06424   0.00003   0.00593  -0.00019   0.00584   0.07008
   D22        0.00314   0.00004   0.00247  -0.00074   0.00211   0.00525
   D23       -3.13342   0.00002   0.00189  -0.00104   0.00137  -3.13205
   D24        0.00962  -0.00005  -0.00002  -0.00346  -0.00173   0.00788
   D25       -3.08828   0.00005   0.00659   0.00637   0.00981  -3.07847
   D26       -3.13956   0.00002   0.00271  -0.00377   0.00082  -3.13874
   D27        0.04573   0.00011   0.00932   0.00606   0.01236   0.05809
   D28        0.00284  -0.00007  -0.00260  -0.00143  -0.00331  -0.00047
   D29        3.13860   0.00000  -0.00172  -0.00011  -0.00179   3.13682
   D30        3.13939  -0.00005  -0.00202  -0.00112  -0.00257   3.13682
   D31       -0.00803   0.00002  -0.00114   0.00020  -0.00104  -0.00908
   D32       -0.00750   0.00007   0.00159   0.00295   0.00305  -0.00444
   D33        3.09056  -0.00002  -0.00504  -0.00689  -0.00853   3.08203
   D34        3.14001   0.00000   0.00070   0.00161   0.00151   3.14152
   D35       -0.04512  -0.00009  -0.00593  -0.00823  -0.01007  -0.05519
   D36        1.02764   0.00006   0.00569  -0.00845   0.00135   1.02899
   D37        2.96323  -0.00022   0.00748  -0.01727  -0.00132   2.96191
   D38       -1.00679   0.00008   0.00949  -0.01356   0.00294  -1.00385
   D39       -2.06167   0.00017   0.01360   0.00335   0.01518  -2.04649
   D40       -0.12608  -0.00011   0.01539  -0.00548   0.01251  -0.11357
   D41        2.18708   0.00018   0.01740  -0.00176   0.01677   2.20385
   D42       -1.05315   0.00001  -0.00225   0.00136  -0.00149  -1.05464
   D43        1.06081  -0.00002  -0.00179  -0.00076  -0.00210   1.05872
   D44        3.09006  -0.00001  -0.00152  -0.00024  -0.00160   3.08846
   D45       -3.13826   0.00002  -0.00263   0.00172  -0.00179  -3.14004
   D46       -1.02429  -0.00002  -0.00218  -0.00040  -0.00239  -1.02669
   D47        1.00495   0.00000  -0.00190   0.00012  -0.00190   1.00305
   D48        1.05903   0.00002  -0.00263   0.00190  -0.00170   1.05733
   D49       -3.11019  -0.00002  -0.00218  -0.00022  -0.00230  -3.11249
   D50       -1.08095   0.00000  -0.00190   0.00031  -0.00181  -1.08275
   D51        1.51056   0.00000  -0.01048   0.01286  -0.00408   1.50648
   D52       -1.55427   0.00006  -0.00574   0.01652   0.00245  -1.55182
   D53       -0.60922   0.00004  -0.01023   0.01428  -0.00310  -0.61232
   D54        2.60913   0.00010  -0.00549   0.01793   0.00343   2.61256
   D55       -2.63464   0.00003  -0.01075   0.01415  -0.00366  -2.63829
   D56        0.58372   0.00009  -0.00601   0.01780   0.00287   0.58659
   D57       -3.07001  -0.00012   0.00270  -0.00398   0.00061  -3.06939
   D58        0.04313   0.00009   0.00942   0.00235   0.01058   0.05371
   D59        0.00535  -0.00017  -0.00140  -0.00713  -0.00502   0.00034
   D60        3.11849   0.00004   0.00532  -0.00079   0.00495   3.12343
   D61        3.07896   0.00005  -0.00269   0.00188  -0.00167   3.07728
   D62       -0.05923  -0.00003  -0.00658  -0.00123  -0.00717  -0.06640
   D63       -0.00327   0.00009   0.00096   0.00473   0.00337   0.00010
   D64       -3.14146   0.00002  -0.00293   0.00162  -0.00212   3.13960
   D65       -0.00554   0.00019   0.00134   0.00701   0.00489  -0.00065
   D66        3.09190   0.00015  -0.00133   0.00083  -0.00082   3.09108
   D67       -3.12071  -0.00001  -0.00493   0.00114  -0.00438  -3.12509
   D68       -0.02328  -0.00005  -0.00760  -0.00503  -0.01009  -0.03336
   D69       -0.00010   0.00002  -0.00015  -0.00049  -0.00042  -0.00052
   D70       -3.13774  -0.00007  -0.00173  -0.00473  -0.00413   3.14132
   D71        3.13808   0.00010   0.00376   0.00263   0.00510  -3.14001
   D72        0.00044   0.00001   0.00218  -0.00161   0.00139   0.00182
   D73        0.00338  -0.00013  -0.00071  -0.00390  -0.00267   0.00071
   D74       -3.09304  -0.00008   0.00200   0.00247   0.00318  -3.08986
   D75        3.14095  -0.00004   0.00089   0.00041   0.00110  -3.14113
   D76        0.04454   0.00001   0.00360   0.00678   0.00696   0.05149
   D77       -0.65517   0.00010   0.00091  -0.01644  -0.00743  -0.66260
   D78       -2.62503   0.00002   0.00043  -0.01693  -0.00831  -2.63333
   D79        1.25401  -0.00025  -0.02487  -0.01873  -0.03410   1.21991
   D80        2.43292   0.00005  -0.00227  -0.02397  -0.01432   2.41860
   D81        0.46307  -0.00003  -0.00275  -0.02445  -0.01520   0.44787
   D82       -1.94108  -0.00030  -0.02805  -0.02625  -0.04099  -1.98208
   D83       -1.06286  -0.00001  -0.00120   0.00264   0.00014  -1.06272
   D84        3.09118   0.00000  -0.00032   0.00206   0.00073   3.09191
   D85        1.06460  -0.00001   0.00061   0.00116   0.00125   1.06585
   D86        1.06236   0.00002  -0.00115   0.00324   0.00040   1.06277
   D87       -1.06679   0.00003  -0.00026   0.00266   0.00100  -1.06580
   D88       -3.09337   0.00003   0.00066   0.00176   0.00151  -3.09185
   D89       -3.14133   0.00000  -0.00138   0.00296   0.00011  -3.14121
   D90        1.01271   0.00001  -0.00050   0.00238   0.00071   1.01341
   D91       -1.01387   0.00000   0.00043   0.00148   0.00122  -1.01265
   D92        0.02754  -0.00001  -0.01807   0.00672  -0.01467   0.01287
   D93       -3.11834   0.00000  -0.01289   0.00113  -0.01227  -3.13061
   D94        2.15901  -0.00004  -0.01968   0.00762  -0.01585   2.14317
   D95       -0.98687  -0.00004  -0.01450   0.00204  -0.01345  -1.00032
   D96       -2.10210  -0.00002  -0.01964   0.00794  -0.01568  -2.11778
   D97        1.03520  -0.00002  -0.01446   0.00235  -0.01328   1.02192
   D98        3.13590   0.00006   0.00255  -0.00026   0.00246   3.13836
   D99       -0.00113   0.00001   0.00340  -0.00657   0.00014  -0.00099
   D100      -0.00197   0.00006  -0.00194   0.00458   0.00038  -0.00159
   D101      -3.13900   0.00000  -0.00109  -0.00172  -0.00194  -3.14095
   D102      -3.13596  -0.00008  -0.00203  -0.00081  -0.00247  -3.13843
   D103       0.00875  -0.00003  -0.00281   0.00184  -0.00190   0.00685
   D104       0.00232  -0.00007   0.00197  -0.00511  -0.00062   0.00171
   D105      -3.13615  -0.00003   0.00118  -0.00247  -0.00005  -3.13620
   D106       0.00094  -0.00002   0.00124  -0.00245  -0.00001   0.00092
   D107      -3.12909  -0.00002   0.00218   0.00559   0.00494  -3.12415
   D108       3.13831   0.00003   0.00043   0.00338   0.00213   3.14044
   D109       0.00828   0.00003   0.00137   0.01142   0.00709   0.01536
   D110      -0.00183   0.00006  -0.00127   0.00378   0.00064  -0.00119
   D111      -3.13797   0.00007   0.00098   0.00329   0.00266  -3.13531
   D112       3.13665   0.00002  -0.00048   0.00114   0.00007   3.13672
   D113       0.00051   0.00002   0.00177   0.00065   0.00209   0.00260
   D114       0.00055  -0.00003   0.00003  -0.00083  -0.00038   0.00017
   D115       3.12978  -0.00002  -0.00095  -0.00937  -0.00558   3.12420
   D116       3.13660  -0.00003  -0.00226  -0.00033  -0.00243   3.13417
   D117      -0.01736  -0.00002  -0.00324  -0.00887  -0.00763  -0.02499
   D118      -1.07154  -0.00006  -0.00106  -0.00511  -0.00368  -1.07522
   D119       0.92474   0.00001   0.00709  -0.00863   0.00296   0.92771
   D120      -3.10340   0.00009   0.02885  -0.00583   0.02598  -3.07742
   D121       2.08440  -0.00006   0.00009   0.00482   0.00240   2.08680
   D122      -2.20250   0.00001   0.00824   0.00130   0.00905  -2.19346
   D123       0.05254   0.00008   0.03000   0.00411   0.03206   0.08461
   D124      -0.50718  -0.00001   0.03550   0.01358   0.04217  -0.46500
   D125      -2.50830  -0.00001   0.03714   0.01460   0.04505  -2.46324
   D126       1.57330   0.00009   0.01689   0.01803   0.02541   1.59871
   D127       2.73492  -0.00002   0.04939   0.00883   0.05369   2.78861
   D128       0.73380  -0.00002   0.05103   0.00985   0.05657   0.79037
   D129      -1.46778   0.00008   0.03078   0.01329   0.03693  -1.43086
         Item               Value     Threshold  Converged?
 Maximum Force            0.000533     0.000450     NO 
 RMS     Force            0.000103     0.000300     YES
 Maximum Displacement     0.140098     0.001800     NO 
 RMS     Displacement     0.021234     0.001200     NO 
 Predicted change in Energy=-5.179367D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.227922   -3.194328    1.628980
      3          6           0       -1.992978   -2.674438    0.948530
      4          6           0       -1.801152   -1.633409    0.057574
      5          7           0       -0.706362   -3.169656    1.207782
      6          6           0        0.213475   -2.445501    0.502934
      7          7           0       -0.420691   -1.487580   -0.214997
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.123675    4.421126    1.163262
     10          6           0       -1.139292    3.568174    0.411411
     11          6           0       -1.220557    2.270260   -0.058472
     12          7           0        0.173212    3.973841    0.121312
     13          6           0        0.843130    2.957831   -0.495689
     14          7           0        0.017019    1.889500   -0.624058
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.700222   -0.033929    1.000561
     17          6           0        4.567455   -0.129599    0.013388
     18          6           0        3.199369    0.024577    0.160150
     19          7           0        4.755617   -0.418495   -1.347017
     20          6           0        3.545729   -0.433081   -1.984150
     21          7           0        2.563019   -0.165512   -1.093239
     22          1           0       -4.302044   -3.043497    3.523647
     23          1           0       -3.447504   -1.553848    3.080559
     24          1           0       -2.545424   -2.946993    3.716943
     25          1           0       -4.102313   -2.908487    1.034311
     26          1           0       -3.211032   -4.292431    1.649047
     27          1           0       -2.547725   -0.995299   -0.388217
     28          1           0       -0.493933   -3.948739    1.821677
     29          1           0        1.277212   -2.617081    0.526412
     30          1           0       -2.264415    3.167734    2.966901
     31          1           0       -2.780471    4.848197    3.201179
     32          1           0       -1.054750    4.463845    3.095342
     33          1           0       -3.134966    4.184201    0.814542
     34          1           0       -1.955029    5.480370    0.927732
     35          1           0       -2.060797    1.596831   -0.014054
     36          1           0        0.561346    4.886167    0.337366
     37          1           0        1.868491    3.009990   -0.824108
     38          1           0        4.703978    1.242999    2.485330
     39          1           0        4.560557   -0.503306    2.818862
     40          1           0        6.088533    0.337521    3.107133
     41          1           0        6.262030   -0.979127    0.999661
     42          1           0        6.403879    0.743665    0.669631
     43          1           0        2.644906    0.254612    1.055682
     44          1           0        5.651771   -0.593254   -1.789576
     45          1           0        3.408939   -0.635550   -3.034199
     46          8           0       -0.590606   -0.388281   -3.264061
     47          1           0       -0.967095   -1.261719   -3.495130
     48          1           0       -0.685112    0.243350   -4.004707
     49         42           0        0.481476   -0.007152   -1.411659
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554410   0.000000
     3  C    2.541987   1.502792   0.000000
     4  C    3.556080   2.634664   1.383597   0.000000
     5  N    3.306436   2.556615   1.402795   2.209434   0.000000
     6  C    4.427671   3.697558   2.262610   2.217332   1.366496
     7  N    4.578097   3.767464   2.287906   1.414650   2.221551
     8  C    6.996060   7.572792   7.102642   6.416671   7.645946
     9  C    7.431104   7.709176   7.100016   6.163113   7.722094
    10  C    7.126100   7.181662   6.323565   5.255447   6.798528
    11  C    6.220603   6.061248   5.104971   3.948315   5.608964
    12  N    8.076819   8.076102   7.041043   5.945034   7.278985
    13  C    7.877376   7.677027   6.469292   5.327083   6.545902
    14  N    6.771096   6.438255   5.229021   4.022594   5.428995
    15  C    9.117421   9.175903   7.940992   7.661800   6.971676
    16  C    9.678208   9.491827   8.133899   7.727753   7.135828
    17  C    8.885414   8.530568   7.098589   6.543894   6.203359
    18  C    7.680373   7.336816   5.904802   5.269217   5.153192
    19  N    9.528366   8.960954   7.476788   6.814698   6.627903
    20  C    8.861944   8.158526   6.655943   5.847954   5.979762
    21  N    7.675558   7.079491   5.587544   4.746060   5.000843
    22  H    1.095109   2.183175   3.478393   4.500719   4.278795
    23  H    1.096120   2.201471   2.813702   3.443145   3.692153
    24  H    1.097213   2.210559   2.836123   3.958589   3.118914
    25  H    2.179757   1.095397   2.124013   2.806275   3.410394
    26  H    2.183915   1.098416   2.142960   3.404547   2.780056
    27  H    3.928271   3.060634   2.216788   1.078558   3.265833
    28  H    3.408551   2.842704   2.152525   3.190867   1.014378
    29  H    5.313136   4.673874   3.297819   3.265538   2.168909
    30  H    5.923687   6.572230   6.186960   5.632919   6.759034
    31  H    7.521643   8.206962   7.892060   7.269975   8.518306
    32  H    7.483777   8.094474   7.512933   6.852858   7.871124
    33  H    7.201136   7.423923   6.954352   6.016365   7.754480
    34  H    8.528157   8.795590   8.154923   7.168453   8.744173
    35  H    5.414666   5.197783   4.378917   3.241450   5.103605
    36  H    8.934892   9.017828   8.003802   6.940069   8.201280
    37  H    8.649556   8.395512   7.096894   5.983711   6.996175
    38  H    8.994905   9.128978   7.909316   7.515613   7.097565
    39  H    8.233200   8.325733   7.152676   7.026606   6.119268
    40  H    9.932164  10.072498   8.890572   8.685130   7.878985
    41  H   10.007298   9.765364   8.427446   8.144355   7.307545
    42  H   10.634885  10.449867   9.070194   8.564323   8.133832
    43  H    6.989792   6.834761   5.486418   4.932370   4.793719
    44  H   10.466316   9.864130   8.382764   7.748545   7.486512
    45  H    9.355746   8.505321   7.014264   6.140018   6.430536
    46  O    7.287358   6.226651   4.993905   3.748203   5.267526
    47  H    7.137389   5.924762   4.774340   3.668175   5.081888
    48  H    8.110490   7.072619   5.895640   4.611930   6.230498
    49  Mo   6.485060   5.758751   4.336800   3.164451   4.274794
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354697   0.000000
     8  C    7.362809   6.602118   0.000000
     9  C    7.283465   6.301790   1.553958   0.000000
    10  C    6.164628   5.144843   2.544163   1.503934   0.000000
    11  C    4.960849   3.845210   3.471438   2.633340   1.382741
    12  N    6.430801   5.503902   3.410722   2.561526   1.404062
    13  C    5.530796   4.630087   4.486415   3.700714   2.263923
    14  N    4.483407   3.429809   4.548356   3.766459   2.286306
    15  C    6.024287   6.483802   8.270319   8.532172   7.445581
    16  C    6.013959   6.407515   8.994041   9.004851   7.752496
    17  C    4.955824   5.174734   8.353354   8.173281   6.811675
    18  C    3.890288   3.941089   7.174499   6.976437   5.607512
    19  N    5.306800   5.405421   9.168148   8.777705   7.330454
    20  C    4.619453   4.469268   8.646343   8.100103   6.610460
    21  N    3.642318   3.379600   7.400593   6.934994   5.469140
    22  H    5.465549   5.609210   7.639266   8.126334   7.962613
    23  H    4.565300   4.475118   5.942484   6.413179   6.219912
    24  H    4.265311   4.701546   7.244537   7.809503   7.439836
    25  H    4.372956   4.139334   7.593186   7.593080   7.149450
    26  H    4.056103   4.373540   8.644588   8.794567   8.222710
    27  H    3.243681   2.190119   6.072255   5.650183   4.842351
    28  H    2.121140   3.195420   8.349974   8.552438   7.675240
    29  H    1.077741   2.169869   7.896816   7.842701   6.641543
    30  H    6.612071   5.932599   1.096256   2.200889   2.820778
    31  H    8.333203   7.575017   1.095064   2.183318   3.480623
    32  H    7.487859   6.839578   1.097090   2.208474   2.830700
    33  H    7.433848   6.371525   2.178020   1.095650   2.127138
    34  H    8.228141   7.225811   2.183840   1.098141   2.142081
    35  H    4.666909   3.499131   3.767043   3.060501   2.217292
    36  H    7.341783   6.472569   3.583670   2.847403   2.152849
    37  H    5.853418   5.083257   5.402195   4.677427   3.299217
    38  H    6.139995   6.403909   7.375842   7.646253   6.622038
    39  H    5.294598   5.914890   8.115538   8.465813   7.406825
    40  H    7.003096   7.532431   9.017798   9.375223   8.363342
    41  H    6.243557   6.811217   9.941254   9.975447   8.706524
    42  H    6.965606   7.234347   9.355796   9.299815   8.058782
    43  H    3.675323   3.748031   6.351687   6.333307   5.070989
    44  H    6.185587   6.336711  10.122990   9.711891   8.263194
    45  H    5.098845   4.831140   9.279538   8.590603   7.087307
    46  O    4.366801   3.245631   7.669833   6.714305   5.428046
    47  H    4.333544   3.332993   8.335165   7.438617   6.214384
    48  H    5.325055   4.174679   7.907985   6.799352   5.546425
    49  Mo   3.111758   2.106555   6.408666   5.746884   4.328213
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208416   0.000000
    13  C    2.218720   1.364462   0.000000
    14  N    1.412962   2.219110   1.356565   0.000000
    15  C    7.193658   6.673836   5.914381   6.252406   0.000000
    16  C    7.370755   6.883541   5.897519   6.215928   1.543235
    17  C    6.266225   6.013256   4.864358   5.018921   2.543308
    18  C    4.962523   4.975522   3.819157   3.770977   3.058077
    19  N    6.678654   6.515140   5.237547   5.320134   3.875098
    20  C    5.808078   5.935301   4.584522   4.438021   4.781875
    21  N    4.617269   4.931587   3.615294   3.305347   4.443495
    22  H    7.110777   8.991487   8.868135   7.758365  10.149965
    23  H    5.425552   7.240309   7.180136   6.130560   8.889184
    24  H    6.574858   8.259388   8.005968   6.985849   8.512171
    25  H    6.026451   8.153534   7.823809   6.537566   9.957684
    26  H    7.067285   9.061917   8.579185   7.335093   9.628866
    27  H    3.540336   5.688187   5.209288   3.867247   8.368913
    28  H    6.537498   8.130412   7.406661   6.350412   7.140000
    29  H    5.519695   6.695011   5.684431   4.818811   5.256676
    30  H    3.323851   3.832651   4.657299   4.442276   8.046086
    31  H    4.438965   4.355953   5.510972   5.586795   9.250527
    32  H    3.845237   3.254667   4.331921   4.648643   7.576233
    33  H    2.844342   3.386571   4.364165   4.155747   9.369619
    34  H    3.437566   2.729350   4.027286   4.380796   8.994325
    35  H    1.077721   3.264858   3.243006   2.185196   7.800112
    36  H    3.189802   1.014725   2.119402   3.193844   6.883881
    37  H    3.267356   2.167209   1.077934   2.173353   5.418235
    38  H    6.528882   5.794300   5.170422   5.661611   1.097219
    39  H    7.028016   6.824253   6.065062   6.182472   1.097013
    40  H    8.196300   7.558371   6.881904   7.293401   1.094255
    41  H    8.226012   7.897917   6.862957   7.061561   2.172077
    42  H    7.809779   7.039595   6.097740   6.616536   2.172470
    43  H    4.499553   4.562344   3.600075   3.521388   2.927396
    44  H    7.643647   7.384068   6.116157   6.266812   4.335165
    45  H    6.223417   6.455514   5.093112   4.867214   5.835985
    46  O    4.211945   5.574251   4.573396   3.539366   8.171336
    47  H    4.934545   6.464522   5.484356   4.375125   8.712610
    48  H    4.468539   5.628260   4.692242   3.825126   8.742183
    49  Mo   3.148752   4.277070   3.124246   2.105546   6.115468
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505598   0.000000
    18  C    2.638936   1.384547   0.000000
    19  N    2.559549   1.403413   2.211284   0.000000
    20  C    3.702656   2.264108   2.219784   1.367472   0.000000
    21  N    3.774037   2.289908   1.418471   2.221687   1.353157
    22  H   10.745641   9.974003   8.774815  10.613917   9.936682
    23  H    9.503549   8.699172   7.429747   9.390616   8.707050
    24  H    9.157257   8.499828   7.381304   9.238085   8.713460
    25  H   10.215376   9.161297   7.917169   9.504405   8.586693
    26  H    9.897768   8.972703   7.870616   9.351539   8.587696
    27  H    8.419119   7.178893   5.862588   7.388559   6.324024
    28  H    7.373433   6.593434   5.673480   7.075381   6.569859
    29  H    5.143978   4.156496   3.287429   4.521374   4.027276
    30  H    8.806394   8.140645   6.900016   8.986200   8.440175
    31  H   10.029957   9.430402   8.262787  10.257523   9.736547
    32  H    8.381392   7.887165   6.813221   8.793872   8.422917
    33  H    9.792230   8.864424   7.606214   9.387143   8.589741
    34  H    9.434812   8.651623   7.544712   9.219755   8.585238
    35  H    7.995139   6.849456   5.492875   7.232001   6.279726
    36  H    7.145294   6.427425   5.534043   6.969111   6.526131
    37  H    5.222741   4.224078   3.413604   4.512588   4.001696
    38  H    2.197177   2.830753   3.025700   4.177333   4.911928
    39  H    2.196672   2.830263   3.033190   4.171306   4.909556
    40  H    2.174029   3.478956   4.138829   4.710380   5.742895
    41  H    1.099558   2.136824   3.330480   2.844378   4.071804
    42  H    1.099682   2.136750   3.323484   2.852061   4.073857
    43  H    3.069406   2.220403   1.078110   3.268201   3.244223
    44  H    2.846060   2.154390   3.193341   1.014638   2.121067
    45  H    4.678805   3.299384   3.268570   2.169617   1.078103
    46  O    7.608356   6.116713   5.124410   5.679619   4.330063
    47  H    8.134607   6.650011   5.689908   6.170483   4.830661
    48  H    8.118010   6.623718   5.699394   6.091214   4.737112
    49  Mo   5.749333   4.329085   3.139830   4.294376   3.146237
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.759426   0.000000
    23  H    7.448118   1.773589   0.000000
    24  H    7.547893   1.769856   1.777523   0.000000
    25  H    7.515120   2.500982   2.539872   3.101918   0.000000
    26  H    7.608631   2.502853   3.099191   2.555275   1.757152
    27  H    5.225448   4.751361   3.626843   4.545488   2.846159
    28  H    5.670494   4.268241   4.005480   2.967178   3.836988
    29  H    3.207298   6.347704   5.475132   4.990078   5.411299
    30  H    7.134381   6.560585   4.868876   6.166961   6.635754
    31  H    8.493067   8.043506   6.437830   7.815769   8.161417
    32  H    7.215498   8.190759   6.475965   7.584788   8.239342
    33  H    7.417996   7.806467   6.177193   7.721750   7.161723
    34  H    7.508200   9.214313   7.506156   8.896557   8.659972
    35  H    5.064600   6.250693   4.628863   5.899284   5.056159
    36  H    5.618967   9.832829   8.066585   9.079205   9.109999
    37  H    3.261689   9.675907   8.020901   8.694219   8.610028
    38  H    4.401564  10.027990   8.638479   8.463258   9.843325
    39  H    4.405542   9.246351   8.080914   7.567901   9.165960
    40  H    5.506852  10.934754   9.721830   9.257706  10.894332
    41  H    4.327226  11.055849   9.946633   9.424827  10.542449
    42  H    4.322791  11.709176  10.399082  10.148749  11.128849
    43  H    2.191135   8.076416   6.669942   6.653730   7.451886
    44  H    3.195033  11.546102  10.365220  10.151643  10.415219
    45  H    2.168834  10.404942   9.232787   9.293822   8.839565
    46  O    3.835028   8.179115   7.055113   7.687831   6.095862
    47  H    4.408226   7.972443   7.034021   7.572666   5.749545
    48  H    4.381115   8.975616   7.814201   8.559377   6.855877
    49  Mo   2.111703   7.513901   6.165159   6.641337   5.950768
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.932112   0.000000
    28  H    2.744185   4.221908   0.000000
    29  H    4.920512   4.254041   2.566705   0.000000
    30  H    7.634585   5.354244   7.422286   7.208550   0.000000
    31  H    9.281464   6.861806   9.193332   8.907836   1.773459
    32  H    9.133109   6.645781   8.526916   7.885237   1.777552
    33  H    8.517950   5.349644   8.610115   8.112198   2.534505
    34  H    9.879549   6.634554   9.583425   8.727953   3.098745
    35  H    6.226745   2.663876   6.048001   5.402912   3.375691
    36  H   10.009895   6.692117   9.020663   7.539691   4.225209
    37  H    9.232735   5.977901   7.810578   5.816996   5.610485
    38  H    9.694727   8.115075   7.376507   5.520897   7.245344
    39  H    8.724880   7.813776   6.197842   4.528104   7.751045
    40  H   10.490203   9.411633   7.959476   6.207946   8.820516
    41  H   10.056768   8.918422   7.425452   5.268327   9.683324
    42  H   10.898075   9.180101   8.421738   6.131708   9.289396
    43  H    7.437721   5.532679   5.301624   3.224490   6.020006
    44  H   10.200849   8.328096   7.878458   5.347564   9.971716
    45  H    8.895481   6.527824   7.056143   4.598769   9.092036
    46  O    6.800562   3.531185   6.208940   4.777445   7.366938
    47  H    6.378324   3.496037   5.975985   4.800700   7.941092
    48  H    7.675840   4.252361   7.180314   5.706472   7.723312
    49  Mo   6.431653   3.346629   5.190568   3.346796   6.065609
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771169   0.000000
    33  H    2.502517   3.099604   0.000000
    34  H    2.499912   2.557804   1.756451   0.000000
    35  H    4.628934   4.347441   2.921454   3.997502   0.000000
    36  H    4.401205   3.224369   3.792516   2.652122   4.221239
    37  H    6.418316   5.101090   5.394304   4.877604   4.253529
    38  H    8.338277   6.626380   8.537636   8.045110   7.220408
    39  H    9.092604   7.502047   9.230985   9.046193   7.501888
    40  H    9.950592   8.249435  10.253089   9.792731   8.816986
    41  H   10.980493   9.356981  10.723701  10.452289   8.771125
    42  H   10.373438   8.680724  10.141393   9.611157   8.534991
    43  H    7.425557   5.963666   6.993335   6.963068   5.008945
    44  H   11.208021   9.716692  10.335001  10.106240   8.211739
    45  H   10.356651   9.137813   8.992524   9.048399   6.634969
    46  O    8.603229   8.012526   6.634483   7.339881   4.082240
    47  H    9.244455   8.730641   7.275368   8.123638   4.635232
    48  H    8.804541   8.268005   6.690086   7.305342   4.432802
    49  Mo   7.449362   6.531682   5.966746   6.443773   3.314999
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564700   0.000000
    38  H    5.920120   4.702618   0.000000
    39  H    7.155273   5.732513   1.783647   0.000000
    40  H    7.675389   6.356532   1.767349   1.767710   0.000000
    41  H    8.205980   6.208251   3.093959   2.535924   2.491004
    42  H    7.169792   5.285568   2.536880   3.093860   2.491147
    43  H    5.129181   3.424695   2.694546   2.711635   4.009226
    44  H    7.775627   5.313070   4.748153   4.736723   5.003485
    45  H    7.068635   4.532929   5.972543   5.966744   6.770749
    46  O    6.489767   4.852708   7.984309   7.971804   9.259038
    47  H    7.404098   5.781212   8.613976   8.425950   9.794352
    48  H    6.477886   4.928630   8.494832   8.639192   9.821884
    49  Mo   5.197118   3.372265   5.880384   5.897659   7.209533
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759845   0.000000
    43  H    3.822151   3.810261   0.000000
    44  H    2.881173   2.898399   4.225590   0.000000
    45  H    4.952797   4.958856   4.254792   2.565380   0.000000
    46  O    8.092406   8.104200   5.435258   6.417428   4.013768
    47  H    8.517233   8.700463   6.004640   6.867689   4.444572
    48  H    8.648753   8.506089   6.057779   6.764821   4.298326
    49  Mo   6.338297   6.322211   3.291917   5.217115   3.405518
                   46         47         48         49
    46  O    0.000000
    47  H    0.978790   0.000000
    48  H    0.977981   1.613821   0.000000
    49  Mo   2.173939   2.830750   2.854396   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.638078   -2.523762    2.208817
      2          6           0       -4.201715   -3.115705    0.839371
      3          6           0       -2.819461   -2.681969    0.439834
      4          6           0       -2.376521   -1.676835   -0.401505
      5          7           0       -1.652102   -3.239458    0.982339
      6          6           0       -0.559407   -2.585324    0.486923
      7          7           0       -0.963730   -1.613615   -0.366017
      8          6           0       -2.848750    4.237549    2.042001
      9          6           0       -2.575765    4.413383    0.522347
     10          6           0       -1.502820    3.488544    0.017098
     11          6           0       -1.555701    2.185013   -0.441143
     12          7           0       -0.137084    3.814361    0.016955
     13          6           0        0.590479    2.747443   -0.423606
     14          7           0       -0.249043    1.722642   -0.715591
     15          6           0        4.061565   -0.087072    3.436056
     16          6           0        4.818115   -0.463662    2.144784
     17          6           0        3.924941   -0.523591    0.934217
     18          6           0        2.569378   -0.291353    0.774575
     19          7           0        4.388606   -0.858153   -0.347443
     20          6           0        3.348565   -0.823696   -1.234634
     21          7           0        2.212367   -0.479583   -0.585268
     22          1           0       -5.653265   -2.856612    2.449380
     23          1           0       -4.636307   -1.427916    2.184351
     24          1           0       -3.978835   -2.850790    3.022652
     25          1           0       -4.906559   -2.798511    0.063177
     26          1           0       -4.254331   -4.212185    0.877859
     27          1           0       -2.968664   -1.011040   -1.009263
     28          1           0       -1.625286   -4.012451    1.638636
     29          1           0        0.461467   -2.813869    0.745979
     30          1           0       -3.180982    3.217616    2.268132
     31          1           0       -3.635872    4.929280    2.359981
     32          1           0       -1.954466    4.448905    2.641328
     33          1           0       -3.498515    4.222720   -0.036787
     34          1           0       -2.297617    5.455283    0.314998
     35          1           0       -2.423497    1.559726   -0.573155
     36          1           0        0.247475    4.709600    0.300378
     37          1           0        1.664082    2.735017   -0.519339
     38          1           0        3.598362    0.904393    3.356482
     39          1           0        3.282889   -0.822092    3.674482
     40          1           0        4.757692   -0.058355    4.279843
     41          1           0        5.309857   -1.437731    2.280459
     42          1           0        5.621648    0.265462    1.965856
     43          1           0        1.847086   -0.007893    1.523084
     44          1           0        5.347945   -1.093065   -0.579770
     45          1           0        3.432958   -1.046100   -2.286167
     46          8           0       -0.397909   -0.587665   -3.392797
     47          1           0       -0.765554   -1.445117   -3.688844
     48          1           0       -0.290840    0.028379   -4.144776
     49         42           0        0.263818   -0.216630   -1.355529
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1868219      0.1500827      0.1176677
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2051.9102354158 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12987 LenP2D=   51023.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.68D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999982    0.002696   -0.002035    0.004919 Ang=   0.68 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92583856     A.U. after   14 cycles
            NFock= 14  Conv=0.87D-08     -V/T= 2.0505
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12987 LenP2D=   51023.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000032196   -0.000037509    0.000025535
      3        6          -0.000195849   -0.000037973    0.000030903
      4        6          -0.000085775   -0.000179314   -0.000162011
      5        7           0.000152263    0.000237665    0.000104945
      6        6           0.000048393   -0.000192829    0.000095418
      7        7          -0.000046186    0.000253030   -0.000008264
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000084055    0.000015074   -0.000067776
     10        6           0.000078749    0.000048875    0.000228432
     11        6          -0.000296607   -0.000039366   -0.000236337
     12        7           0.000095818   -0.000156340   -0.000132185
     13        6          -0.000145932    0.000301425    0.000116547
     14        7           0.000327055   -0.000244668    0.000180485
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000050448   -0.000002811   -0.000009974
     17        6          -0.000315322    0.000106057    0.000193747
     18        6           0.000313566   -0.000137416   -0.000165002
     19        7           0.000128101    0.000030357    0.000025164
     20        6          -0.000203225    0.000003155   -0.000190921
     21        7           0.000227820    0.000234743    0.000447963
     22        1           0.000028598    0.000011927    0.000012003
     23        1           0.000002522    0.000044923   -0.000010356
     24        1          -0.000029765    0.000016530    0.000027089
     25        1           0.000014216    0.000103917    0.000019180
     26        1          -0.000018685    0.000011268   -0.000045013
     27        1           0.000003472    0.000057406    0.000025504
     28        1           0.000006228    0.000000074   -0.000009013
     29        1           0.000010680   -0.000036511   -0.000080382
     30        1          -0.000022173   -0.000018344   -0.000005503
     31        1          -0.000052293    0.000036104    0.000034041
     32        1          -0.000104768   -0.000007192   -0.000001179
     33        1          -0.000001751   -0.000052316   -0.000029007
     34        1          -0.000070428   -0.000010430   -0.000029392
     35        1           0.000021385   -0.000006544    0.000063410
     36        1           0.000017395   -0.000023937    0.000015486
     37        1          -0.000007748    0.000012370    0.000027378
     38        1           0.000017100   -0.000077761   -0.000012841
     39        1           0.000027629   -0.000005738    0.000041893
     40        1           0.000098613   -0.000035339   -0.000003198
     41        1           0.000013844   -0.000093383   -0.000034805
     42        1           0.000001409    0.000026918   -0.000009180
     43        1          -0.000000153    0.000009420   -0.000012507
     44        1           0.000007495    0.000007340   -0.000041426
     45        1           0.000040837   -0.000033899    0.000000961
     46        8           0.000158944    0.000011376    0.000249092
     47        1           0.000043901   -0.000125350    0.000083994
     48        1          -0.000079167    0.000136741    0.000094759
     49       42          -0.000227472   -0.000130542   -0.000667891
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000667891 RMS     0.000126950

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000429548 RMS     0.000070632
 Search for a local minimum.
 Step number  25 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
 DE= -4.11D-05 DEPred=-5.18D-05 R= 7.94D-01
 TightC=F SS=  1.41D+00  RLast= 1.50D-01 DXNew= 3.0514D+00 4.5082D-01
 Trust test= 7.94D-01 RLast= 1.50D-01 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00072   0.00155   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00255   0.00431   0.00532   0.00557   0.00733
     Eigenvalues ---    0.00749   0.01257   0.01390   0.01414   0.01442
     Eigenvalues ---    0.01540   0.01638   0.01708   0.01817   0.01862
     Eigenvalues ---    0.01875   0.01900   0.01919   0.02063   0.02159
     Eigenvalues ---    0.02188   0.02232   0.02282   0.02375   0.02765
     Eigenvalues ---    0.03398   0.03859   0.04007   0.04051   0.04164
     Eigenvalues ---    0.04490   0.05209   0.05310   0.05334   0.05354
     Eigenvalues ---    0.05362   0.05370   0.05557   0.05560   0.05569
     Eigenvalues ---    0.05618   0.09353   0.09419   0.09449   0.09638
     Eigenvalues ---    0.11748   0.12588   0.12843   0.12912   0.13064
     Eigenvalues ---    0.14377   0.14564   0.15068   0.15784   0.15928
     Eigenvalues ---    0.15973   0.15984   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16005   0.16011   0.16013   0.16027   0.16058
     Eigenvalues ---    0.16077   0.16176   0.17810   0.19801   0.20900
     Eigenvalues ---    0.22066   0.22796   0.22804   0.23186   0.23257
     Eigenvalues ---    0.23822   0.23856   0.24343   0.24589   0.24965
     Eigenvalues ---    0.25976   0.27382   0.27471   0.28034   0.31952
     Eigenvalues ---    0.32116   0.32176   0.33718   0.33733   0.33764
     Eigenvalues ---    0.33786   0.33840   0.33906   0.34016   0.34034
     Eigenvalues ---    0.34079   0.34097   0.34117   0.34207   0.34243
     Eigenvalues ---    0.34263   0.34377   0.35761   0.36067   0.36195
     Eigenvalues ---    0.36326   0.36365   0.36395   0.39140   0.39707
     Eigenvalues ---    0.40218   0.42718   0.42963   0.43071   0.45101
     Eigenvalues ---    0.45370   0.45427   0.45521   0.45570   0.45586
     Eigenvalues ---    0.49368   0.49814   0.50435   0.53098   0.54167
     Eigenvalues ---    0.54341   0.54753   0.588791000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-3.91325615D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.12974   -0.30272    0.10783    0.07542   -0.01027
 Iteration  1 RMS(Cart)=  0.00905319 RMS(Int)=  0.00003091
 Iteration  2 RMS(Cart)=  0.00003790 RMS(Int)=  0.00002089
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002089
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00002   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00016   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00021   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291  -0.00004   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00007   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00025   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00009   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00010   0.00000   0.00000   0.00000   4.60240
    R1        2.93741  -0.00002  -0.00001   0.00002   0.00001   2.93742
    R2        2.06946  -0.00002  -0.00001  -0.00003  -0.00004   2.06941
    R3        2.07137   0.00004   0.00001   0.00008   0.00010   2.07147
    R4        2.07343  -0.00001  -0.00001   0.00000  -0.00001   2.07343
    R5        2.83986   0.00000   0.00003  -0.00006  -0.00003   2.83984
    R6        2.07000   0.00001   0.00001  -0.00001   0.00000   2.07000
    R7        2.07571  -0.00001  -0.00001  -0.00001  -0.00002   2.07569
    R8        2.61462   0.00004  -0.00002  -0.00002  -0.00003   2.61459
    R9        2.65090   0.00013   0.00008   0.00020   0.00028   2.65118
   R10        2.67330   0.00010  -0.00001   0.00007   0.00006   2.67337
   R11        2.03818   0.00002  -0.00002   0.00006   0.00003   2.03821
   R12        2.58230  -0.00006  -0.00004  -0.00002  -0.00007   2.58224
   R13        1.91690   0.00000   0.00000   0.00000   0.00000   1.91690
   R14        2.56001   0.00011   0.00007   0.00008   0.00015   2.56016
   R15        2.03664   0.00001   0.00000   0.00004   0.00004   2.03667
   R16        3.98081  -0.00002  -0.00007  -0.00027  -0.00033   3.98048
   R17        2.93656  -0.00004  -0.00001  -0.00006  -0.00007   2.93649
   R18        2.07162   0.00002   0.00001   0.00003   0.00005   2.07167
   R19        2.06937   0.00007   0.00001   0.00017   0.00018   2.06955
   R20        2.07320  -0.00010  -0.00002  -0.00019  -0.00022   2.07298
   R21        2.84202  -0.00011  -0.00011  -0.00039  -0.00049   2.84153
   R22        2.07048   0.00002   0.00000   0.00003   0.00004   2.07051
   R23        2.07519  -0.00001   0.00000  -0.00004  -0.00004   2.07515
   R24        2.61300   0.00006   0.00004  -0.00011  -0.00006   2.61295
   R25        2.65329  -0.00002  -0.00007   0.00013   0.00005   2.65334
   R26        2.67011   0.00010   0.00004   0.00013   0.00017   2.67028
   R27        2.03660  -0.00001   0.00001   0.00006   0.00007   2.03667
   R28        2.57846  -0.00024   0.00004  -0.00028  -0.00025   2.57821
   R29        1.91755  -0.00001  -0.00002  -0.00002  -0.00004   1.91751
   R30        2.56354   0.00010  -0.00002   0.00005   0.00004   2.56357
   R31        2.03700  -0.00002  -0.00002  -0.00004  -0.00006   2.03694
   R32        3.97891  -0.00009   0.00002  -0.00142  -0.00139   3.97751
   R33        2.91629  -0.00004  -0.00004  -0.00005  -0.00008   2.91621
   R34        2.07344  -0.00008  -0.00002  -0.00015  -0.00018   2.07327
   R35        2.07305   0.00000   0.00002  -0.00003  -0.00001   2.07305
   R36        2.06784   0.00007   0.00002   0.00017   0.00019   2.06803
   R37        2.84517  -0.00020  -0.00008  -0.00034  -0.00042   2.84474
   R38        2.07786   0.00009   0.00005   0.00015   0.00019   2.07806
   R39        2.07810   0.00002   0.00000   0.00005   0.00005   2.07815
   R40        2.61641  -0.00036  -0.00008  -0.00044  -0.00053   2.61588
   R41        2.65207   0.00006  -0.00001   0.00003   0.00003   2.65209
   R42        2.68052  -0.00018  -0.00004  -0.00028  -0.00033   2.68020
   R43        2.03733  -0.00001   0.00000  -0.00001  -0.00001   2.03732
   R44        2.58415   0.00005   0.00002   0.00019   0.00021   2.58436
   R45        1.91739   0.00002   0.00001   0.00002   0.00004   1.91742
   R46        2.55710   0.00001  -0.00001  -0.00001  -0.00002   2.55707
   R47        2.03732   0.00000   0.00000  -0.00001   0.00000   2.03732
   R48        3.99054   0.00007   0.00025   0.00065   0.00089   3.99143
   R49        1.84965   0.00008   0.00001   0.00017   0.00019   1.84983
   R50        1.84812   0.00002   0.00006  -0.00016  -0.00010   1.84802
   R51        4.10815  -0.00043  -0.00095  -0.00319  -0.00414   4.10401
    A1        1.91561   0.00002   0.00001   0.00010   0.00011   1.91573
    A2        1.93971  -0.00003  -0.00002  -0.00013  -0.00016   1.93955
    A3        1.95120   0.00006   0.00006   0.00029   0.00035   1.95155
    A4        1.88627   0.00000   0.00000  -0.00001  -0.00002   1.88625
    A5        1.87912  -0.00004  -0.00003  -0.00020  -0.00023   1.87889
    A6        1.88974  -0.00001  -0.00002  -0.00005  -0.00008   1.88966
    A7        1.96332   0.00013   0.00020   0.00044   0.00065   1.96397
    A8        1.91067  -0.00003  -0.00010  -0.00030  -0.00041   1.91027
    A9        1.91328  -0.00004   0.00002   0.00019   0.00020   1.91348
   A10        1.89640  -0.00007  -0.00015  -0.00063  -0.00078   1.89563
   A11        1.91929  -0.00003   0.00000   0.00018   0.00019   1.91948
   A12        1.85778   0.00004   0.00001   0.00009   0.00010   1.85789
   A13        2.29936   0.00001  -0.00007  -0.00007  -0.00014   2.29922
   A14        2.15065   0.00005   0.00014   0.00033   0.00046   2.15111
   A15        1.83119  -0.00006  -0.00007  -0.00015  -0.00022   1.83097
   A16        1.91445   0.00002   0.00006   0.00008   0.00013   1.91458
   A17        2.23361   0.00001   0.00000  -0.00002  -0.00001   2.23360
   A18        2.13512  -0.00003  -0.00006  -0.00007  -0.00013   2.13499
   A19        1.91238   0.00008   0.00006   0.00014   0.00021   1.91259
   A20        2.18347  -0.00003  -0.00003  -0.00002  -0.00005   2.18342
   A21        2.18733  -0.00005  -0.00004  -0.00013  -0.00017   2.18716
   A22        1.91025  -0.00003  -0.00004  -0.00011  -0.00015   1.91009
   A23        2.17582   0.00004   0.00004   0.00016   0.00020   2.17602
   A24        2.19711  -0.00001   0.00000  -0.00004  -0.00005   2.19706
   A25        1.85647  -0.00001  -0.00001   0.00003   0.00002   1.85650
   A26        2.21407   0.00001  -0.00002  -0.00098  -0.00098   2.21309
   A27        2.21118   0.00000   0.00000   0.00091   0.00089   2.21207
   A28        1.93932  -0.00003  -0.00004  -0.00013  -0.00017   1.93914
   A29        1.91640  -0.00001  -0.00001  -0.00008  -0.00009   1.91631
   A30        1.94898   0.00006   0.00008   0.00037   0.00046   1.94944
   A31        1.88595   0.00000  -0.00001  -0.00012  -0.00013   1.88582
   A32        1.88977   0.00000   0.00002   0.00009   0.00011   1.88987
   A33        1.88136  -0.00002  -0.00005  -0.00014  -0.00019   1.88117
   A34        1.96522   0.00005  -0.00017  -0.00027  -0.00044   1.96478
   A35        1.90860   0.00003   0.00001   0.00006   0.00008   1.90868
   A36        1.91400  -0.00002   0.00008   0.00033   0.00040   1.91440
   A37        1.89905  -0.00007  -0.00012  -0.00054  -0.00067   1.89838
   A38        1.91698   0.00002   0.00018   0.00047   0.00065   1.91763
   A39        1.85674  -0.00001   0.00003  -0.00004  -0.00001   1.85674
   A40        2.29664  -0.00006  -0.00009  -0.00026  -0.00033   2.29632
   A41        2.15470   0.00003   0.00002   0.00023   0.00023   2.15493
   A42        1.82960   0.00003   0.00005   0.00010   0.00015   1.82975
   A43        1.91505  -0.00008  -0.00002  -0.00014  -0.00016   1.91489
   A44        2.23743   0.00003  -0.00007   0.00003  -0.00003   2.23740
   A45        2.13056   0.00005   0.00007   0.00009   0.00017   2.13073
   A46        1.91479   0.00003  -0.00005  -0.00003  -0.00008   1.91471
   A47        2.18137   0.00000   0.00006   0.00009   0.00014   2.18151
   A48        2.18703  -0.00003   0.00000  -0.00006  -0.00006   2.18696
   A49        1.90732   0.00006   0.00007   0.00004   0.00011   1.90743
   A50        2.17581  -0.00005  -0.00004  -0.00001  -0.00006   2.17575
   A51        2.20006  -0.00001  -0.00003  -0.00002  -0.00006   2.20000
   A52        1.85802  -0.00004  -0.00005   0.00003  -0.00002   1.85799
   A53        2.19651  -0.00013  -0.00010  -0.00064  -0.00070   2.19581
   A54        2.22744   0.00018   0.00013   0.00066   0.00076   2.22820
   A55        1.94634   0.00001   0.00000   0.00017   0.00017   1.94651
   A56        1.94586   0.00006   0.00011   0.00019   0.00030   1.94616
   A57        1.91744  -0.00011  -0.00012  -0.00054  -0.00067   1.91677
   A58        1.89816  -0.00001   0.00000   0.00016   0.00016   1.89832
   A59        1.87630   0.00005   0.00010   0.00016   0.00026   1.87656
   A60        1.87711   0.00000  -0.00009  -0.00014  -0.00023   1.87688
   A61        1.97323  -0.00010  -0.00003  -0.00024  -0.00028   1.97295
   A62        1.90940   0.00004   0.00007   0.00025   0.00033   1.90973
   A63        1.90981   0.00004  -0.00001  -0.00003  -0.00004   1.90977
   A64        1.90631   0.00000   0.00001  -0.00007  -0.00006   1.90625
   A65        1.90608   0.00002  -0.00007  -0.00006  -0.00013   1.90595
   A66        1.85528   0.00000   0.00004   0.00018   0.00022   1.85550
   A67        2.30077  -0.00006   0.00000  -0.00018  -0.00019   2.30058
   A68        2.15051  -0.00001  -0.00003   0.00003   0.00002   2.15052
   A69        1.83191   0.00007   0.00002   0.00015   0.00018   1.83209
   A70        1.91208   0.00004   0.00000  -0.00001  -0.00001   1.91207
   A71        2.23952  -0.00001  -0.00001  -0.00013  -0.00014   2.23938
   A72        2.13158  -0.00003   0.00001   0.00014   0.00015   2.13173
   A73        1.91263  -0.00007  -0.00001  -0.00012  -0.00014   1.91249
   A74        2.18546   0.00007   0.00004   0.00022   0.00025   2.18571
   A75        2.18509   0.00001  -0.00002  -0.00009  -0.00011   2.18498
   A76        1.91100  -0.00011  -0.00003  -0.00020  -0.00024   1.91076
   A77        2.17494   0.00001  -0.00001  -0.00002  -0.00003   2.17491
   A78        2.19722   0.00010   0.00005   0.00022   0.00027   2.19749
   A79        1.85716   0.00007   0.00003   0.00018   0.00021   1.85738
   A80        2.17171   0.00013   0.00001   0.00083   0.00082   2.17254
   A81        2.25417  -0.00021  -0.00004  -0.00103  -0.00105   2.25312
   A82        1.93947   0.00014   0.00002   0.00043   0.00046   1.93993
   A83        2.14993  -0.00010   0.00106  -0.00091   0.00016   2.15008
   A84        2.18920  -0.00004  -0.00111   0.00041  -0.00070   2.18850
   A85        1.90296  -0.00005  -0.00003  -0.00138  -0.00149   1.90146
   A86        1.85854   0.00010  -0.00039   0.00260   0.00223   1.86078
   A87        1.72100  -0.00010   0.00294  -0.00573  -0.00282   1.71818
   A88        1.80142  -0.00008  -0.00007  -0.00417  -0.00418   1.79724
   A89        1.94752   0.00000  -0.00485   0.00357  -0.00126   1.94626
   A90        2.21611   0.00012   0.00233   0.00450   0.00700   2.22311
    D1        3.12869  -0.00002  -0.00008  -0.00084  -0.00092   3.12777
    D2        1.01850   0.00000   0.00005  -0.00013  -0.00008   1.01842
    D3       -1.01327   0.00000   0.00008  -0.00017  -0.00009  -1.01336
    D4        1.04315  -0.00001  -0.00007  -0.00080  -0.00087   1.04228
    D5       -1.06704   0.00001   0.00005  -0.00009  -0.00004  -1.06707
    D6       -3.09881   0.00001   0.00009  -0.00013  -0.00004  -3.09885
    D7       -1.07059  -0.00001  -0.00007  -0.00084  -0.00091  -1.07150
    D8        3.10240   0.00001   0.00006  -0.00013  -0.00007   3.10233
    D9        1.07063   0.00001   0.00009  -0.00017  -0.00008   1.07056
   D10       -1.70796  -0.00006  -0.00037  -0.00975  -0.01013  -1.71809
   D11        1.35521  -0.00006  -0.00032  -0.00765  -0.00797   1.34723
   D12        0.41039  -0.00006  -0.00048  -0.01028  -0.01076   0.39964
   D13       -2.80963  -0.00006  -0.00042  -0.00818  -0.00860  -2.81823
   D14        2.43739  -0.00007  -0.00054  -0.01042  -0.01097   2.42642
   D15       -0.78263  -0.00007  -0.00049  -0.00832  -0.00882  -0.79145
   D16        3.06572   0.00001   0.00059   0.00077   0.00137   3.06709
   D17       -0.07048   0.00004   0.00041   0.00241   0.00282  -0.06766
   D18       -0.00799   0.00000   0.00054  -0.00106  -0.00052  -0.00851
   D19        3.13900   0.00004   0.00036   0.00058   0.00093   3.13993
   D20       -3.07580  -0.00004  -0.00056  -0.00125  -0.00182  -3.07762
   D21        0.07008   0.00001  -0.00025  -0.00016  -0.00040   0.06967
   D22        0.00525  -0.00004  -0.00052   0.00037  -0.00016   0.00509
   D23       -3.13205   0.00001  -0.00021   0.00146   0.00125  -3.13079
   D24        0.00788   0.00003  -0.00037   0.00138   0.00101   0.00889
   D25       -3.07847   0.00002   0.00022   0.00209   0.00230  -3.07617
   D26       -3.13874   0.00000  -0.00020  -0.00015  -0.00034  -3.13908
   D27        0.05809  -0.00001   0.00039   0.00056   0.00095   0.05904
   D28       -0.00047   0.00006   0.00031   0.00050   0.00081   0.00033
   D29        3.13682   0.00005   0.00042   0.00123   0.00166   3.13847
   D30        3.13682   0.00001   0.00000  -0.00060  -0.00061   3.13621
   D31       -0.00908   0.00000   0.00010   0.00013   0.00024  -0.00884
   D32       -0.00444  -0.00006   0.00003  -0.00113  -0.00110  -0.00554
   D33        3.08203  -0.00004  -0.00056  -0.00192  -0.00247   3.07956
   D34        3.14152  -0.00005  -0.00008  -0.00188  -0.00196   3.13956
   D35       -0.05519  -0.00004  -0.00067  -0.00267  -0.00333  -0.05852
   D36        1.02899   0.00000  -0.00218   0.00434   0.00217   1.03116
   D37        2.96191  -0.00007  -0.00246   0.00019  -0.00222   2.95969
   D38       -1.00385   0.00006   0.00192   0.00348   0.00537  -0.99849
   D39       -2.04649  -0.00002  -0.00148   0.00524   0.00376  -2.04273
   D40       -0.11357  -0.00008  -0.00175   0.00109  -0.00063  -0.11420
   D41        2.20385   0.00004   0.00262   0.00438   0.00696   2.21081
   D42       -1.05464   0.00002   0.00033   0.00100   0.00132  -1.05332
   D43        1.05872  -0.00002   0.00007   0.00017   0.00024   1.05896
   D44        3.08846  -0.00003   0.00016   0.00034   0.00050   3.08896
   D45       -3.14004   0.00004   0.00037   0.00128   0.00165  -3.13839
   D46       -1.02669   0.00000   0.00011   0.00045   0.00057  -1.02612
   D47        1.00305   0.00000   0.00020   0.00062   0.00083   1.00388
   D48        1.05733   0.00004   0.00038   0.00127   0.00165   1.05899
   D49       -3.11249   0.00000   0.00012   0.00045   0.00057  -3.11192
   D50       -1.08275  -0.00001   0.00021   0.00062   0.00083  -1.08192
   D51        1.50648   0.00007   0.00256   0.00697   0.00954   1.51603
   D52       -1.55182   0.00001   0.00295   0.00565   0.00861  -1.54321
   D53       -0.61232   0.00005   0.00274   0.00746   0.01020  -0.60213
   D54        2.61256  -0.00001   0.00313   0.00613   0.00927   2.62183
   D55       -2.63829   0.00009   0.00267   0.00755   0.01022  -2.62807
   D56        0.58659   0.00003   0.00307   0.00623   0.00929   0.59588
   D57       -3.06939  -0.00008   0.00015   0.00047   0.00062  -3.06877
   D58        0.05371  -0.00005   0.00010  -0.00085  -0.00075   0.05296
   D59        0.00034  -0.00003  -0.00018   0.00162   0.00143   0.00177
   D60        3.12343   0.00001  -0.00024   0.00030   0.00006   3.12350
   D61        3.07728   0.00006  -0.00018  -0.00003  -0.00022   3.07707
   D62       -0.06640   0.00005  -0.00027   0.00027  -0.00001  -0.06641
   D63        0.00010   0.00002   0.00013  -0.00104  -0.00091  -0.00081
   D64        3.13960   0.00000   0.00003  -0.00074  -0.00071   3.13890
   D65       -0.00065   0.00003   0.00018  -0.00162  -0.00144  -0.00209
   D66        3.09108   0.00011  -0.00020  -0.00044  -0.00063   3.09044
   D67       -3.12509  -0.00001   0.00023  -0.00040  -0.00017  -3.12526
   D68       -0.03336   0.00008  -0.00014   0.00078   0.00064  -0.03272
   D69       -0.00052   0.00000  -0.00002   0.00006   0.00004  -0.00048
   D70        3.14132  -0.00002  -0.00005  -0.00056  -0.00061   3.14071
   D71       -3.14001   0.00001   0.00007  -0.00024  -0.00017  -3.14018
   D72        0.00182  -0.00001   0.00004  -0.00086  -0.00082   0.00100
   D73        0.00071  -0.00001  -0.00009   0.00094   0.00084   0.00155
   D74       -3.08986  -0.00009   0.00030  -0.00022   0.00007  -3.08979
   D75       -3.14113   0.00001  -0.00006   0.00156   0.00150  -3.13963
   D76        0.05149  -0.00007   0.00033   0.00040   0.00073   0.05222
   D77       -0.66260  -0.00003  -0.00348  -0.00604  -0.00949  -0.67210
   D78       -2.63333  -0.00009  -0.00298  -0.00645  -0.00945  -2.64278
   D79        1.21991  -0.00018  -0.00243  -0.01179  -0.01422   1.20569
   D80        2.41860   0.00006  -0.00394  -0.00464  -0.00855   2.41005
   D81        0.44787   0.00001  -0.00344  -0.00505  -0.00851   0.43936
   D82       -1.98208  -0.00008  -0.00289  -0.01039  -0.01327  -1.99535
   D83       -1.06272  -0.00001   0.00056   0.00230   0.00285  -1.05987
   D84        3.09191   0.00002   0.00051   0.00238   0.00289   3.09479
   D85        1.06585  -0.00002   0.00043   0.00203   0.00246   1.06831
   D86        1.06277   0.00002   0.00064   0.00275   0.00339   1.06616
   D87       -1.06580   0.00005   0.00060   0.00283   0.00343  -1.06237
   D88       -3.09185   0.00001   0.00052   0.00248   0.00300  -3.08885
   D89       -3.14121  -0.00001   0.00052   0.00234   0.00285  -3.13836
   D90        1.01341   0.00002   0.00047   0.00242   0.00289   1.01630
   D91       -1.01265  -0.00002   0.00039   0.00208   0.00247  -1.01018
   D92        0.01287   0.00001  -0.00378   0.00134  -0.00245   0.01042
   D93       -3.13061   0.00003  -0.00430   0.00297  -0.00133  -3.13194
   D94        2.14317   0.00000  -0.00371   0.00144  -0.00227   2.14090
   D95       -1.00032   0.00002  -0.00422   0.00308  -0.00115  -1.00146
   D96       -2.11778   0.00001  -0.00370   0.00158  -0.00211  -2.11989
   D97        1.02192   0.00003  -0.00421   0.00322  -0.00099   1.02093
   D98        3.13836   0.00006   0.00024  -0.00055  -0.00031   3.13805
   D99       -0.00099   0.00002   0.00004  -0.00041  -0.00037  -0.00136
   D100      -0.00159   0.00004   0.00069  -0.00197  -0.00128  -0.00287
   D101      -3.14095   0.00000   0.00048  -0.00182  -0.00134   3.14090
   D102      -3.13843  -0.00007  -0.00032   0.00021  -0.00010  -3.13853
   D103       0.00685  -0.00002  -0.00041   0.00023  -0.00017   0.00667
   D104       0.00171  -0.00005  -0.00071   0.00147   0.00076   0.00246
   D105      -3.13620   0.00000  -0.00080   0.00149   0.00069  -3.13551
   D106       0.00092  -0.00002  -0.00042   0.00177   0.00135   0.00227
   D107      -3.12415  -0.00005  -0.00040   0.00264   0.00223  -3.12192
   D108       3.14044   0.00002  -0.00023   0.00163   0.00140  -3.14134
   D109       0.01536  -0.00001  -0.00021   0.00250   0.00229   0.01765
   D110      -0.00119   0.00004   0.00048  -0.00041   0.00007  -0.00113
   D111      -3.13531   0.00005  -0.00019   0.00079   0.00060  -3.13471
   D112       3.13672   0.00000   0.00057  -0.00043   0.00014   3.13686
   D113       0.00260   0.00000  -0.00010   0.00077   0.00067   0.00327
   D114       0.00017  -0.00001  -0.00004  -0.00081  -0.00085  -0.00068
   D115       3.12420   0.00003  -0.00005  -0.00171  -0.00177   3.12243
   D116       3.13417  -0.00002   0.00064  -0.00203  -0.00139   3.13277
   D117      -0.02499   0.00002   0.00063  -0.00293  -0.00231  -0.02730
   D118      -1.07522   0.00012  -0.00157   0.00858   0.00705  -1.06818
   D119       0.92771   0.00006  -0.00179   0.00626   0.00445   0.93215
   D120      -3.07742   0.00009  -0.00705   0.01120   0.00415  -3.07327
   D121       2.08680   0.00007  -0.00154   0.00964   0.00812   2.09492
   D122      -2.19346   0.00002  -0.00177   0.00732   0.00552  -2.18793
   D123       0.08461   0.00004  -0.00703   0.01225   0.00522   0.08983
   D124      -0.46500  -0.00009  -0.00704  -0.00556  -0.01249  -0.47750
   D125      -2.46324   0.00001  -0.00648  -0.00236  -0.00896  -2.47220
   D126       1.59871   0.00002  -0.00325  -0.00476  -0.00800   1.59071
   D127       2.78861  -0.00014  -0.00686  -0.00481  -0.01156   2.77705
   D128       0.79037  -0.00004  -0.00630  -0.00160  -0.00803   0.78234
   D129      -1.43086  -0.00004  -0.00307  -0.00401  -0.00707  -1.43792
         Item               Value     Threshold  Converged?
 Maximum Force            0.000430     0.000450     YES
 RMS     Force            0.000068     0.000300     YES
 Maximum Displacement     0.048215     0.001800     NO 
 RMS     Displacement     0.009052     0.001200     NO 
 Predicted change in Energy=-1.033085D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.231526   -3.185890    1.625432
      3          6           0       -1.994928   -2.667949    0.946536
      4          6           0       -1.800999   -1.629041    0.053589
      5          7           0       -0.708940   -3.164272    1.207588
      6          6           0        0.212370   -2.442996    0.501779
      7          7           0       -0.420084   -1.485112   -0.217864
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.121687    4.420117    1.163061
     10          6           0       -1.135364    3.567560    0.413833
     11          6           0       -1.218612    2.272488   -0.063398
     12          7           0        0.180464    3.969893    0.134207
     13          6           0        0.850736    2.954321   -0.482841
     14          7           0        0.021767    1.889473   -0.621500
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.701819   -0.025028    0.999220
     17          6           0        4.569616   -0.119917    0.011667
     18          6           0        3.201066    0.026051    0.159832
     19          7           0        4.758999   -0.399809   -1.350465
     20          6           0        3.548951   -0.416163   -1.987488
     21          7           0        2.565456   -0.158360   -1.094586
     22          1           0       -4.303975   -3.041241    3.521612
     23          1           0       -3.441523   -1.553518    3.087426
     24          1           0       -2.546967   -2.955504    3.714927
     25          1           0       -4.104790   -2.891309    1.033381
     26          1           0       -3.220551   -4.284168    1.638242
     27          1           0       -2.546306   -0.990297   -0.393458
     28          1           0       -0.497970   -3.943023    1.822406
     29          1           0        1.275767   -2.616810    0.525085
     30          1           0       -2.262502    3.167317    2.966937
     31          1           0       -2.783052    4.846632    3.199588
     32          1           0       -1.056330    4.466483    3.097264
     33          1           0       -3.131938    4.180951    0.812798
     34          1           0       -1.954616    5.479419    0.926766
     35          1           0       -2.061740    1.602090   -0.027844
     36          1           0        0.570518    4.879755    0.356991
     37          1           0        1.878229    3.004489   -0.804736
     38          1           0        4.697882    1.239330    2.489568
     39          1           0        4.566069   -0.509199    2.816299
     40          1           0        6.088848    0.340139    3.106660
     41          1           0        6.267214   -0.968187    0.993454
     42          1           0        6.402384    0.757067    0.672269
     43          1           0        2.645791    0.246741    1.057203
     44          1           0        5.655820   -0.567740   -1.794357
     45          1           0        3.412848   -0.613497   -3.038601
     46          8           0       -0.598859   -0.381758   -3.258839
     47          1           0       -0.970433   -1.256558   -3.493113
     48          1           0       -0.702865    0.254234   -3.994396
     49         42           0        0.483192   -0.005102   -1.413901
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554416   0.000000
     3  C    2.542531   1.502776   0.000000
     4  C    3.560779   2.634554   1.383580   0.000000
     5  N    3.303613   2.557050   1.402943   2.209353   0.000000
     6  C    4.427559   3.697960   2.262869   2.217443   1.366461
     7  N    4.581177   3.767571   2.288027   1.414684   2.221470
     8  C    6.996060   7.565612   7.096833   6.414343   7.640336
     9  C    7.430533   7.700446   7.092505   6.158415   7.714971
    10  C    7.125898   7.174326   6.316977   5.251429   6.791866
    11  C    6.225524   6.057876   5.102014   3.946490   5.606561
    12  N    8.072073   8.066639   7.032294   5.939761   7.269077
    13  C    7.873149   7.668890   6.461490   5.322280   6.536613
    14  N    6.772067   6.433656   5.224547   4.019721   5.424005
    15  C    9.117421   9.176347   7.940728   7.661809   6.971242
    16  C    9.682402   9.496728   8.138042   7.730418   7.141155
    17  C    8.890690   8.535938   7.103498   6.547057   6.209788
    18  C    7.682461   7.337765   5.905497   5.269846   5.154037
    19  N    9.537243   8.970324   7.485734   6.820261   6.639597
    20  C    8.870611   8.166973   6.664355   5.853122   5.990847
    21  N    7.680493   7.083039   5.591182   4.748383   5.005714
    22  H    1.095087   2.183247   3.478802   4.504040   4.277163
    23  H    1.096172   2.201401   2.813895   3.449810   3.687184
    24  H    1.097209   2.210811   2.837503   3.965018   3.115875
    25  H    2.179462   1.095396   2.123429   2.803705   3.411255
    26  H    2.184061   1.098407   2.143075   3.402345   2.783491
    27  H    3.935299   3.060404   2.216781   1.078576   3.265797
    28  H    3.402680   2.843304   2.152636   3.190785   1.014378
    29  H    5.312507   4.674431   3.298133   3.265653   2.169006
    30  H    5.923639   6.565203   6.180934   5.630775   6.752620
    31  H    7.519850   8.197592   7.884562   7.266091   8.511438
    32  H    7.485798   8.090524   7.510441   6.853751   7.868924
    33  H    7.198707   7.412196   6.943926   6.008644   7.744616
    34  H    8.527563   8.786707   8.147492   7.163535   8.737503
    35  H    5.426435   5.198700   4.380310   3.242657   5.106326
    36  H    8.927546   9.006615   7.993555   6.934016   8.189438
    37  H    8.643164   8.386663   7.088361   5.978549   6.985450
    38  H    8.987559   9.121667   7.901992   7.509794   7.090056
    39  H    8.237067   8.329785   7.155620   7.030375   6.120709
    40  H    9.933251  10.074537   8.891691   8.686116   7.880183
    41  H   10.015413   9.774645   8.435306   8.149610   7.316787
    42  H   10.637195  10.453117   9.073081   8.565732   8.138451
    43  H    6.986850   6.829985   5.481235   4.929477   4.786631
    44  H   10.477071   9.875960   8.393885   7.755348   7.500921
    45  H    9.366226   8.515757   7.024680   6.146313   6.444044
    46  O    7.281681   6.216928   4.986067   3.738052   5.263409
    47  H    7.135408   5.918984   4.769917   3.661650   5.079798
    48  H    8.099486   7.057694   5.883995   4.597696   6.224698
    49  Mo   6.488468   5.757958   4.336299   3.163579   4.274779
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354779   0.000000
     8  C    7.360552   6.601406   0.000000
     9  C    7.279247   6.298741   1.553922   0.000000
    10  C    6.160430   5.142000   2.543543   1.503672   0.000000
    11  C    4.960133   3.844615   3.474575   2.632879   1.382711
    12  N    6.423494   5.499244   3.405992   2.561473   1.404089
    13  C    5.523407   4.625339   4.483163   3.700385   2.263775
    14  N    4.479774   3.427240   4.548657   3.766061   2.286229
    15  C    6.024445   6.483774   8.270319   8.529999   7.441293
    16  C    6.018976   6.410213   8.991475   8.999633   7.745736
    17  C    4.962106   5.178180   8.350595   8.167689   6.804852
    18  C    3.891713   3.941953   7.174993   6.974667   5.604589
    19  N    5.317637   5.411429   9.162767   8.768884   7.320947
    20  C    4.630041   4.475205   8.641170   8.091459   6.601454
    21  N    3.647596   3.382656   7.398578   6.930276   5.463869
    22  H    5.465772   5.611580   7.637477   8.123854   7.960819
    23  H    4.563735   4.478696   5.941199   6.413225   6.220282
    24  H    4.266254   4.706648   7.252768   7.816180   7.445819
    25  H    4.372808   4.137640   7.577965   7.576705   7.135707
    26  H    4.057881   4.372923   8.639073   8.786231   8.215644
    27  H    3.243775   2.190090   6.070521   5.645851   4.839064
    28  H    2.121018   3.195324   8.343564   8.544782   7.668064
    29  H    1.077761   2.169936   7.896339   7.840155   6.638701
    30  H    6.608904   5.931489   1.096281   2.200751   2.819393
    31  H    8.330030   7.573215   1.095159   2.183292   3.480134
    32  H    7.489128   6.842249   1.096975   2.208682   2.831098
    33  H    7.426830   6.365586   2.178058   1.095669   2.126436
    34  H    8.224421   7.222857   2.184089   1.098121   2.142307
    35  H    4.670632   3.501708   3.773362   3.059922   2.217278
    36  H    7.332934   6.467092   3.576253   2.847628   2.152933
    37  H    5.844414   5.077714   5.397878   4.677131   3.299045
    38  H    6.134383   6.398933   7.371618   7.640913   6.614838
    39  H    5.296345   5.917793   8.123409   8.470975   7.409327
    40  H    7.004588   7.533273   9.016938   9.372123   8.358038
    41  H    6.251236   6.815751   9.940949   9.971772   8.700984
    42  H    6.970348   7.236419   9.348916   9.290780   8.048807
    43  H    3.669431   3.744956   6.356849   6.336964   5.073351
    44  H    6.198385   6.343777  10.116119   9.701270   8.252089
    45  H    5.111205   4.838144   9.273071   8.580344   7.077200
    46  O    4.364521   3.239889   7.660299   6.703000   5.419729
    47  H    4.331954   3.329021   8.329848   7.431687   6.209955
    48  H    5.322433   4.167432   7.890744   6.779896   5.531516
    49  Mo   3.112314   2.106381   6.409433   5.745319   4.327152
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208540   0.000000
    13  C    2.218791   1.364331   0.000000
    14  N    1.413054   2.219105   1.356583   0.000000
    15  C    7.194241   6.661694   5.900792   6.247191   0.000000
    16  C    7.368860   6.869715   5.882689   6.209270   1.543191
    17  C    6.263611   6.000517   4.850314   5.012133   2.542850
    18  C    4.962848   4.967753   3.809441   3.767062   3.057067
    19  N    6.673046   6.500886   5.222784   5.311644   3.874735
    20  C    5.801778   5.923325   4.572143   4.429775   4.781339
    21  N    4.614276   4.923473   3.606006   3.299664   4.442394
    22  H    7.113892   8.985583   8.863039   7.758180  10.150822
    23  H    5.432066   7.235216   7.175716   6.132267   8.883780
    24  H    6.585755   8.259635   8.005728   6.991194   8.516506
    25  H    6.016456   8.139288   7.812013   6.528627   9.954651
    26  H    7.063502   9.053095   8.571469   7.330272   9.634179
    27  H    3.538005   5.684821   5.206525   3.865240   8.368604
    28  H    6.535148   8.119392   7.396386   6.345141   7.139791
    29  H    5.520278   6.688581   5.677505   4.815989   5.258094
    30  H    3.327665   3.825778   4.651730   4.441583   8.044158
    31  H    4.440807   4.352891   5.508679   5.586817   9.251857
    32  H    3.850939   3.248995   4.329052   4.651074   7.579167
    33  H    2.840909   3.387778   4.364057   4.153786   9.365864
    34  H    3.436063   2.732286   4.029034   4.380746   8.993608
    35  H    1.077758   3.265001   3.243157   2.185410   7.806224
    36  H    3.189915   1.014704   2.119230   3.193801   6.867410
    37  H    3.267390   2.167031   1.077904   2.173313   5.397780
    38  H    6.526098   5.780204   5.155283   5.653979   1.097125
    39  H    7.035124   6.818314   6.056731   6.182456   1.097009
    40  H    8.196476   7.544507   6.867043   7.287598   1.094355
    41  H    8.225358   7.884888   6.848631   7.055488   2.172354
    42  H    7.804952   7.023107   6.081365   6.608211   2.172422
    43  H    4.504776   4.559783   3.595129   3.521664   2.925976
    44  H    7.636814   7.368106   6.100313   6.257478   4.335165
    45  H    6.215398   6.443794   5.081895   4.858669   5.835480
    46  O    4.199995   5.572878   4.575687   3.535424   8.173045
    47  H    4.927342   6.465122   5.487248   4.373571   8.712699
    48  H    4.448830   5.624211   4.694163   3.817790   8.746578
    49  Mo   3.147604   4.276548   3.124124   2.104810   6.115452
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505374   0.000000
    18  C    2.638361   1.384265   0.000000
    19  N    2.559373   1.403428   2.211224   0.000000
    20  C    3.702466   2.264098   2.219811   1.367582   0.000000
    21  N    3.773403   2.289526   1.418299   2.221577   1.353145
    22  H   10.750624   9.979703   8.776986  10.623173   9.945334
    23  H    9.502504   8.700221   7.428986   9.395450   8.712925
    24  H    9.165437   8.508845   7.387033   9.250239   8.725022
    25  H   10.216962   9.163505   7.915150   9.510891   8.592540
    26  H    9.907436   8.981838   7.874061   9.364498   8.598461
    27  H    8.420384   7.180392   5.862711   7.391348   6.326352
    28  H    7.380089   6.601162   5.674555   7.089232   6.582675
    29  H    5.150929   4.165034   3.290121   4.534941   4.040202
    30  H    8.803033   8.137405   6.899128   8.981416   8.435678
    31  H   10.028346   9.428212   8.263642  10.252349   9.731240
    32  H    8.381410   7.887157   6.816991   8.790970   8.420425
    33  H    9.785717   8.857381   7.602400   9.377097   8.579588
    34  H    9.430015   8.646130   7.543770   9.209980   8.575548
    35  H    7.998451   6.851405   5.496931   7.230450   6.276417
    36  H    7.127384   6.411611   5.524228   6.952163   6.512634
    37  H    5.201160   4.203807   3.398732   4.492872   3.986362
    38  H    2.197186   2.829134   3.023272   4.175688   4.909657
    39  H    2.196845   2.831522   3.034229   4.172663   4.911167
    40  H    2.173578   3.478319   4.137842   4.709776   5.742248
    41  H    1.099661   2.136658   3.329370   2.844596   4.071818
    42  H    1.099709   2.136477   3.323464   2.851409   4.073433
    43  H    3.068636   2.220064   1.078105   3.268110   3.244270
    44  H    2.846178   2.154555   3.193315   1.014657   2.121125
    45  H    4.678641   3.299374   3.268615   2.169698   1.078101
    46  O    7.612941   6.121920   5.127675   5.687606   4.338415
    47  H    8.137362   6.653388   5.691265   6.176678   4.837148
    48  H    8.126141   6.632314   5.705292   6.103286   4.749216
    49  Mo   5.749575   4.329467   3.140771   4.294455   3.145927
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.764095   0.000000
    23  H    7.451140   1.773601   0.000000
    24  H    7.555945   1.769689   1.777513   0.000000
    25  H    7.515945   2.500690   2.539431   3.101874   0.000000
    26  H    7.613705   2.503150   3.099260   2.555715   1.757212
    27  H    5.226262   4.756421   3.638019   4.554214   2.842285
    28  H    5.676011   4.264526   3.996813   2.958922   3.838986
    29  H    3.214126   6.347664   5.472568   4.990301   5.411479
    30  H    7.131990   6.559075   4.867329   6.174897   6.621149
    31  H    8.490961   8.039617   6.434911   7.822701   8.143413
    32  H    7.216517   8.191043   6.475310   7.595354   8.227382
    33  H    7.411344   7.802012   6.176885   7.726159   7.142265
    34  H    7.503430   9.211642   7.506100   8.903519   8.643130
    35  H    5.064392   6.259934   4.643982   5.917385   5.048850
    36  H    5.609764   9.824342   8.058458   9.076659   9.094253
    37  H    3.249601   9.668909   8.013995   8.690872   8.598583
    38  H    4.398515  10.021069   8.625969   8.460850   9.832074
    39  H    4.406877   9.251291   8.079952   7.575436   9.167172
    40  H    5.505748  10.936942   9.716701   9.263292  10.892704
    41  H    4.326517  11.065224   9.949217   9.436400  10.548861
    42  H    4.322245  11.712046  10.395878  10.155385  11.128421
    43  H    2.191063   8.073623   6.664692   6.654518   7.444345
    44  H    3.194937  11.557476  10.371365  10.165596  10.424230
    45  H    2.168967  10.415358   9.240900   9.306693   8.847844
    46  O    3.840155   8.171612   7.051868   7.684576   6.083794
    47  H    4.411517   7.968938   7.035479   7.571507   5.743322
    48  H    4.388742   8.962060   7.805153   8.552005   6.837110
    49  Mo   2.112173   7.516275   6.169515   6.647677   5.947180
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.928357   0.000000
    28  H    2.750043   4.221886   0.000000
    29  H    4.923015   4.254116   2.566715   0.000000
    30  H    7.629411   5.353369   7.414881   7.206810   0.000000
    31  H    9.273657   6.858263   9.185655   8.906735   1.773470
    32  H    9.131620   6.646926   8.523897   7.888461   1.777545
    33  H    8.505730   5.342268   8.599770   8.106799   2.534500
    34  H    9.870988   6.629503   9.576346   8.726147   3.098856
    35  H    6.226292   2.662508   6.051205   5.407754   3.385108
    36  H    9.999564   6.688444   9.007248   7.531541   4.215480
    37  H    9.224436   5.975281   7.798470   5.807787   5.603364
    38  H    9.692025   8.109336   7.368770   5.517234   7.238229
    39  H    8.733250   7.817920   6.198666   4.529654   7.756858
    40  H   10.497875   9.412055   7.961217   6.210783   8.818022
    41  H   10.071205   8.922004   7.436702   5.277487   9.682618
    42  H   10.906329   9.179766   8.427844   6.138966   9.281974
    43  H    7.435099   5.531054   5.293665   3.218701   6.022308
    44  H   10.216874   8.331623   7.895736   5.363148   9.965962
    45  H    8.907786   6.530718   7.071748   4.613050   9.086839
    46  O    6.788481   3.517567   6.205790   4.777841   7.356897
    47  H    6.368694   3.487425   5.974534   4.800169   7.935513
    48  H    7.659141   4.232480   7.175941   5.708204   7.705756
    49  Mo   6.429905   3.345111   5.190720   3.347963   6.065873
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771031   0.000000
    33  H    2.502323   3.099752   0.000000
    34  H    2.500489   2.558129   1.756443   0.000000
    35  H    4.632889   4.356822   2.915909   3.994550   0.000000
    36  H    4.396349   3.213492   3.795295   2.657168   4.221370
    37  H    6.415267   5.096535   5.394650   4.879967   4.253663
    38  H    8.335534   6.625313   8.530578   8.042166   7.222289
    39  H    9.101725   7.513169   9.234220   9.052801   7.514955
    40  H    9.951268   8.251084  10.248733   9.790887   8.823250
    41  H   10.981187   9.359271  10.718690  10.448663   8.776153
    42  H   10.367454   8.675988  10.131437   9.602334   8.534964
    43  H    7.431093   5.972753   6.994276   6.968621   5.017485
    44  H   11.201315   9.712071  10.323372  10.094126   8.209108
    45  H   10.349743   9.133925   8.980770   9.036450   6.629072
    46  O    8.591743   8.007170   6.619141   7.328762   4.063865
    47  H    9.237249   8.728897   7.264948   8.116485   4.622868
    48  H    8.784686   8.255884   6.665479   7.286101   4.404179
    49  Mo   7.449292   6.535733   5.962415   6.442173   3.313744
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564438   0.000000
    38  H    5.902179   4.681738   0.000000
    39  H    7.145170   5.716851   1.783670   0.000000
    40  H    7.656420   6.334595   1.767522   1.767637   0.000000
    41  H    8.188764   6.186989   3.094235   2.535218   2.491820
    42  H    7.148889   5.263119   2.537810   3.093921   2.489656
    43  H    5.124634   3.414842   2.692207   2.711702   4.007947
    44  H    7.756532   5.292482   4.747122   4.738052   5.003172
    45  H    7.055828   4.520512   5.970338   5.968304   6.770128
    46  O    6.490392   4.860582   7.982956   7.974963   9.261001
    47  H    7.406225   5.787812   8.611139   8.427341   9.794891
    48  H    6.476999   4.939624   8.495898   8.644655   9.826482
    49  Mo   5.196683   3.372663   5.877865   5.900728   7.209580
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760094   0.000000
    43  H    3.820317   3.810590   0.000000
    44  H    2.882022   2.897710   4.225523   0.000000
    45  H    4.952846   4.958461   4.254879   2.565377   0.000000
    46  O    8.097460   8.109744   5.436082   6.426531   4.024426
    47  H    8.520328   8.704224   6.003529   6.875134   4.453454
    48  H    8.657654   8.515584   6.060710   6.778546   4.313420
    49  Mo   6.338597   6.322171   3.293420   5.217029   3.404802
                   46         47         48         49
    46  O    0.000000
    47  H    0.978890   0.000000
    48  H    0.977930   1.614115   0.000000
    49  Mo   2.171751   2.828832   2.851832   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.649486   -2.504229    2.213903
      2          6           0       -4.218189   -3.091644    0.840900
      3          6           0       -2.833059   -2.666404    0.442250
      4          6           0       -2.383721   -1.666779   -0.402226
      5          7           0       -1.669013   -3.229002    0.986980
      6          6           0       -0.572215   -2.583280    0.489696
      7          7           0       -0.970587   -1.611391   -0.365966
      8          6           0       -2.831520    4.249156    2.036010
      9          6           0       -2.556260    4.420312    0.516270
     10          6           0       -1.486034    3.490490    0.015192
     11          6           0       -1.544712    2.189216   -0.448632
     12          7           0       -0.118188    3.807289    0.025198
     13          6           0        0.605111    2.737017   -0.413838
     14          7           0       -0.239144    1.718675   -0.714723
     15          6           0        4.060730   -0.102560    3.435167
     16          6           0        4.817759   -0.475637    2.143207
     17          6           0        3.924713   -0.532941    0.932697
     18          6           0        2.568832   -0.303327    0.774417
     19          7           0        4.388765   -0.862619   -0.350104
     20          6           0        3.348364   -0.826896   -1.236993
     21          7           0        2.211986   -0.486584   -0.585969
     22          1           0       -5.667309   -2.830084    2.452795
     23          1           0       -4.638723   -1.408260    2.195720
     24          1           0       -3.993031   -2.841234    3.025914
     25          1           0       -4.920798   -2.763950    0.067047
     26          1           0       -4.279635   -4.187868    0.872750
     27          1           0       -2.971639   -0.998911   -1.011841
     28          1           0       -1.646914   -4.000628    1.645059
     29          1           0        0.447311   -2.817961    0.748653
     30          1           0       -3.166193    3.230472    2.264289
     31          1           0       -3.617883    4.943264    2.351001
     32          1           0       -1.937988    4.460436    2.636271
     33          1           0       -3.478743    4.230347   -0.043579
     34          1           0       -2.275108    5.460821    0.306121
     35          1           0       -2.415874    1.570348   -0.588774
     36          1           0        0.270484    4.698956    0.314141
     37          1           0        1.679155    2.717961   -0.502954
     38          1           0        3.594625    0.887550    3.357000
     39          1           0        3.284557   -0.840168    3.673742
     40          1           0        4.757762   -0.072891    4.278304
     41          1           0        5.310080   -1.449885    2.276304
     42          1           0        5.620737    0.254574    1.966069
     43          1           0        1.846157   -0.024852    1.524417
     44          1           0        5.348411   -1.095230   -0.583556
     45          1           0        3.432772   -1.046255   -2.289161
     46          8           0       -0.411319   -0.587815   -3.388612
     47          1           0       -0.777274   -1.445901   -3.685246
     48          1           0       -0.311913    0.031638   -4.138775
     49         42           0        0.263546   -0.221650   -1.357115
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1871366      0.1499843      0.1177269
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.3501403495 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12989 LenP2D=   51044.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000283   -0.000116    0.001973 Ang=   0.23 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92585558     A.U. after   15 cycles
            NFock= 15  Conv=0.63D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12989 LenP2D=   51044.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000010141    0.000010238    0.000048293
      3        6          -0.000061930   -0.000074023   -0.000042362
      4        6          -0.000079195   -0.000057650   -0.000052729
      5        7           0.000076135    0.000111725    0.000099471
      6        6          -0.000048454   -0.000082594    0.000050759
      7        7          -0.000016224    0.000127483   -0.000051227
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000017601   -0.000003362   -0.000046328
     10        6           0.000043631    0.000061087    0.000025771
     11        6          -0.000147008   -0.000016789   -0.000033763
     12        7           0.000053192   -0.000134005   -0.000027611
     13        6          -0.000085877    0.000175963    0.000032868
     14        7           0.000101608   -0.000097327    0.000032131
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000018137   -0.000018767   -0.000005568
     17        6          -0.000099599   -0.000087905    0.000088628
     18        6           0.000102397    0.000033408   -0.000132226
     19        7           0.000067217    0.000092006   -0.000035726
     20        6          -0.000096448    0.000026645   -0.000064296
     21        7           0.000063065    0.000024923    0.000231164
     22        1           0.000013905   -0.000000571   -0.000000198
     23        1           0.000002887    0.000012864   -0.000000237
     24        1          -0.000010318    0.000006276    0.000019924
     25        1          -0.000000204    0.000067385    0.000008394
     26        1          -0.000009890    0.000001355   -0.000033834
     27        1           0.000014102    0.000030212    0.000028405
     28        1           0.000005349    0.000007495    0.000007799
     29        1           0.000002176   -0.000011111   -0.000032747
     30        1          -0.000006418   -0.000003102   -0.000002753
     31        1          -0.000006812    0.000007009    0.000013726
     32        1          -0.000024414    0.000004811    0.000004189
     33        1          -0.000003124   -0.000025532    0.000004872
     34        1          -0.000042305   -0.000003039   -0.000021281
     35        1           0.000040099    0.000000799    0.000057620
     36        1           0.000014307   -0.000013737    0.000028431
     37        1           0.000005942   -0.000009478    0.000039208
     38        1           0.000008104   -0.000023160   -0.000007252
     39        1           0.000007354    0.000000008    0.000009845
     40        1           0.000018316   -0.000011804    0.000005730
     41        1           0.000003983   -0.000013952   -0.000000201
     42        1           0.000009106    0.000000024    0.000004549
     43        1          -0.000008056    0.000047943   -0.000032821
     44        1           0.000002122    0.000011794   -0.000013694
     45        1           0.000023910   -0.000014898    0.000000993
     46        8           0.000036306   -0.000042352    0.000126840
     47        1           0.000026061   -0.000065342    0.000041574
     48        1          -0.000058731    0.000105531   -0.000004541
     49       42           0.000051613   -0.000127655   -0.000305999
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000305999 RMS     0.000059558

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000140648 RMS     0.000035724
 Search for a local minimum.
 Step number  26 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
                                                     25   26
 DE= -1.70D-05 DEPred=-1.03D-05 R= 1.65D+00
 TightC=F SS=  1.41D+00  RLast= 5.46D-02 DXNew= 3.0514D+00 1.6374D-01
 Trust test= 1.65D+00 RLast= 5.46D-02 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00069   0.00161   0.00229   0.00230   0.00232
     Eigenvalues ---    0.00259   0.00320   0.00502   0.00558   0.00733
     Eigenvalues ---    0.00753   0.01151   0.01273   0.01390   0.01412
     Eigenvalues ---    0.01467   0.01561   0.01767   0.01848   0.01865
     Eigenvalues ---    0.01899   0.01908   0.02002   0.02094   0.02163
     Eigenvalues ---    0.02173   0.02227   0.02291   0.02300   0.02774
     Eigenvalues ---    0.03240   0.03868   0.04009   0.04051   0.04177
     Eigenvalues ---    0.04474   0.05061   0.05311   0.05334   0.05349
     Eigenvalues ---    0.05361   0.05376   0.05451   0.05559   0.05561
     Eigenvalues ---    0.05573   0.09363   0.09417   0.09448   0.09707
     Eigenvalues ---    0.11696   0.12644   0.12845   0.12906   0.13156
     Eigenvalues ---    0.14370   0.14564   0.15116   0.15752   0.15924
     Eigenvalues ---    0.15974   0.15982   0.15988   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16012   0.16015   0.16025   0.16061
     Eigenvalues ---    0.16082   0.16211   0.17817   0.19691   0.20948
     Eigenvalues ---    0.22027   0.22792   0.22839   0.23179   0.23250
     Eigenvalues ---    0.23830   0.23950   0.24268   0.24627   0.24978
     Eigenvalues ---    0.26004   0.27379   0.27499   0.28041   0.32011
     Eigenvalues ---    0.32169   0.32213   0.33718   0.33748   0.33765
     Eigenvalues ---    0.33786   0.33841   0.33917   0.34015   0.34031
     Eigenvalues ---    0.34072   0.34097   0.34124   0.34206   0.34242
     Eigenvalues ---    0.34276   0.34374   0.35762   0.36080   0.36195
     Eigenvalues ---    0.36326   0.36365   0.36398   0.39026   0.39291
     Eigenvalues ---    0.40212   0.42721   0.42939   0.43077   0.45088
     Eigenvalues ---    0.45369   0.45428   0.45533   0.45572   0.45586
     Eigenvalues ---    0.49395   0.49802   0.50389   0.53078   0.54119
     Eigenvalues ---    0.54337   0.54754   0.589531000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-2.20706826D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.03445   -0.73760   -0.57172    0.27334    0.00153
 Iteration  1 RMS(Cart)=  0.01493500 RMS(Int)=  0.00006627
 Iteration  2 RMS(Cart)=  0.00010948 RMS(Int)=  0.00002336
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00002336
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00001   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00008   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00004   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00005   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291  -0.00004   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00006   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00002   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93742  -0.00005   0.00005  -0.00029  -0.00024   2.93718
    R2        2.06941  -0.00001  -0.00001  -0.00003  -0.00004   2.06937
    R3        2.07147   0.00001   0.00009  -0.00002   0.00007   2.07153
    R4        2.07343   0.00000  -0.00002   0.00008   0.00006   2.07348
    R5        2.83984  -0.00002  -0.00004  -0.00021  -0.00024   2.83959
    R6        2.07000   0.00001  -0.00001   0.00006   0.00005   2.07005
    R7        2.07569   0.00000  -0.00003   0.00003   0.00001   2.07570
    R8        2.61459   0.00002  -0.00004  -0.00009  -0.00013   2.61445
    R9        2.65118   0.00004   0.00033   0.00001   0.00035   2.65152
   R10        2.67337   0.00006   0.00009   0.00001   0.00010   2.67347
   R11        2.03821   0.00000   0.00003  -0.00003   0.00000   2.03821
   R12        2.58224  -0.00003  -0.00011  -0.00003  -0.00013   2.58210
   R13        1.91690   0.00000  -0.00001   0.00001   0.00001   1.91690
   R14        2.56016   0.00004   0.00017  -0.00006   0.00011   2.56028
   R15        2.03667   0.00000   0.00004   0.00001   0.00004   2.03672
   R16        3.98048   0.00000  -0.00028  -0.00033  -0.00060   3.97988
   R17        2.93649  -0.00001  -0.00011   0.00014   0.00003   2.93651
   R18        2.07167   0.00000   0.00005  -0.00003   0.00001   2.07169
   R19        2.06955   0.00001   0.00018  -0.00006   0.00014   2.06969
   R20        2.07298  -0.00002  -0.00022   0.00011  -0.00012   2.07286
   R21        2.84153  -0.00001  -0.00062   0.00021  -0.00042   2.84111
   R22        2.07051   0.00001   0.00004  -0.00002   0.00002   2.07053
   R23        2.07515   0.00000  -0.00004   0.00000  -0.00004   2.07510
   R24        2.61295   0.00003  -0.00005  -0.00016  -0.00021   2.61274
   R25        2.65334  -0.00002   0.00003   0.00009   0.00012   2.65346
   R26        2.67028   0.00008   0.00020   0.00019   0.00038   2.67067
   R27        2.03667  -0.00003   0.00010  -0.00011  -0.00001   2.03665
   R28        2.57821  -0.00012  -0.00023  -0.00006  -0.00029   2.57792
   R29        1.91751   0.00000  -0.00005   0.00002  -0.00004   1.91747
   R30        2.56357   0.00005  -0.00001   0.00000  -0.00001   2.56356
   R31        2.03694  -0.00001  -0.00008   0.00001  -0.00007   2.03688
   R32        3.97751   0.00002  -0.00161   0.00024  -0.00139   3.97613
   R33        2.91621   0.00001  -0.00012   0.00020   0.00009   2.91630
   R34        2.07327  -0.00002  -0.00019   0.00003  -0.00017   2.07310
   R35        2.07305   0.00000  -0.00001  -0.00003  -0.00004   2.07300
   R36        2.06803   0.00002   0.00022  -0.00006   0.00016   2.06819
   R37        2.84474  -0.00002  -0.00055   0.00050  -0.00006   2.84469
   R38        2.07806   0.00001   0.00025  -0.00017   0.00008   2.07814
   R39        2.07815   0.00000   0.00005  -0.00002   0.00003   2.07818
   R40        2.61588  -0.00010  -0.00065   0.00033  -0.00033   2.61555
   R41        2.65209   0.00004   0.00002   0.00008   0.00011   2.65220
   R42        2.68020  -0.00012  -0.00043  -0.00015  -0.00059   2.67961
   R43        2.03732  -0.00001  -0.00001  -0.00005  -0.00007   2.03725
   R44        2.58436   0.00005   0.00022   0.00009   0.00032   2.58468
   R45        1.91742   0.00001   0.00005  -0.00003   0.00002   1.91744
   R46        2.55707   0.00001   0.00002  -0.00002   0.00000   2.55708
   R47        2.03732   0.00000  -0.00001  -0.00001  -0.00002   2.03730
   R48        3.99143   0.00002   0.00109   0.00003   0.00110   3.99253
   R49        1.84983   0.00004   0.00021   0.00005   0.00025   1.85009
   R50        1.84802   0.00008  -0.00004   0.00024   0.00020   1.84822
   R51        4.10401  -0.00014  -0.00480  -0.00004  -0.00484   4.09918
    A1        1.91573   0.00000   0.00014  -0.00020  -0.00007   1.91566
    A2        1.93955  -0.00001  -0.00019   0.00013  -0.00007   1.93948
    A3        1.95155   0.00003   0.00042   0.00015   0.00057   1.95212
    A4        1.88625   0.00000  -0.00002   0.00005   0.00003   1.88628
    A5        1.87889  -0.00002  -0.00030  -0.00011  -0.00041   1.87848
    A6        1.88966  -0.00001  -0.00006  -0.00002  -0.00008   1.88958
    A7        1.96397   0.00006   0.00069  -0.00003   0.00067   1.96464
    A8        1.91027  -0.00001  -0.00048   0.00010  -0.00039   1.90987
    A9        1.91348  -0.00002   0.00026   0.00006   0.00033   1.91381
   A10        1.89563  -0.00003  -0.00092  -0.00020  -0.00112   1.89450
   A11        1.91948  -0.00002   0.00028  -0.00003   0.00025   1.91973
   A12        1.85789   0.00002   0.00012   0.00011   0.00023   1.85812
   A13        2.29922  -0.00001  -0.00013  -0.00032  -0.00046   2.29877
   A14        2.15111   0.00002   0.00052   0.00003   0.00055   2.15166
   A15        1.83097  -0.00001  -0.00029   0.00021  -0.00008   1.83090
   A16        1.91458   0.00000   0.00016  -0.00004   0.00012   1.91470
   A17        2.23360   0.00001   0.00000   0.00004   0.00004   2.23363
   A18        2.13499  -0.00001  -0.00017   0.00001  -0.00016   2.13482
   A19        1.91259   0.00001   0.00029  -0.00030  -0.00001   1.91257
   A20        2.18342   0.00000  -0.00008   0.00018   0.00010   2.18352
   A21        2.18716  -0.00001  -0.00021   0.00012  -0.00010   2.18706
   A22        1.91009   0.00002  -0.00021   0.00027   0.00007   1.91016
   A23        2.17602   0.00000   0.00022  -0.00009   0.00013   2.17615
   A24        2.19706  -0.00002  -0.00001  -0.00019  -0.00019   2.19687
   A25        1.85650  -0.00003   0.00004  -0.00013  -0.00009   1.85640
   A26        2.21309  -0.00001  -0.00121  -0.00088  -0.00211   2.21098
   A27        2.21207   0.00004   0.00100   0.00096   0.00197   2.21404
   A28        1.93914  -0.00001  -0.00021   0.00002  -0.00019   1.93896
   A29        1.91631   0.00001  -0.00011   0.00020   0.00007   1.91638
   A30        1.94944   0.00002   0.00056  -0.00009   0.00047   1.94991
   A31        1.88582   0.00000  -0.00013   0.00003  -0.00010   1.88572
   A32        1.88987   0.00000   0.00012  -0.00004   0.00009   1.88996
   A33        1.88117  -0.00001  -0.00025  -0.00012  -0.00037   1.88080
   A34        1.96478   0.00005  -0.00063   0.00040  -0.00027   1.96451
   A35        1.90868   0.00001   0.00005  -0.00009  -0.00003   1.90865
   A36        1.91440  -0.00002   0.00053  -0.00017   0.00037   1.91477
   A37        1.89838  -0.00003  -0.00084   0.00006  -0.00077   1.89761
   A38        1.91763   0.00000   0.00087  -0.00009   0.00079   1.91843
   A39        1.85674   0.00000   0.00004  -0.00014  -0.00010   1.85663
   A40        2.29632  -0.00002  -0.00043  -0.00017  -0.00060   2.29572
   A41        2.15493   0.00002   0.00022   0.00034   0.00055   2.15548
   A42        1.82975   0.00000   0.00019  -0.00021  -0.00002   1.82973
   A43        1.91489  -0.00003  -0.00020   0.00022   0.00002   1.91491
   A44        2.23740   0.00001  -0.00006  -0.00006  -0.00012   2.23728
   A45        2.13073   0.00002   0.00025  -0.00016   0.00009   2.13082
   A46        1.91471   0.00003  -0.00012   0.00017   0.00005   1.91476
   A47        2.18151  -0.00001   0.00022  -0.00010   0.00012   2.18163
   A48        2.18696  -0.00002  -0.00010  -0.00007  -0.00017   2.18680
   A49        1.90743   0.00003   0.00014  -0.00001   0.00013   1.90756
   A50        2.17575  -0.00002  -0.00010   0.00011   0.00000   2.17575
   A51        2.20000  -0.00001  -0.00004  -0.00009  -0.00013   2.19987
   A52        1.85799  -0.00004  -0.00001  -0.00016  -0.00017   1.85782
   A53        2.19581  -0.00002  -0.00092  -0.00023  -0.00114   2.19467
   A54        2.22820   0.00007   0.00090   0.00033   0.00122   2.22942
   A55        1.94651   0.00000   0.00018  -0.00014   0.00004   1.94656
   A56        1.94616   0.00001   0.00040  -0.00025   0.00014   1.94630
   A57        1.91677  -0.00001  -0.00085   0.00057  -0.00028   1.91649
   A58        1.89832   0.00000   0.00021  -0.00006   0.00016   1.89848
   A59        1.87656   0.00001   0.00035  -0.00017   0.00018   1.87674
   A60        1.87688  -0.00001  -0.00031   0.00006  -0.00025   1.87663
   A61        1.97295  -0.00003  -0.00040   0.00045   0.00003   1.97298
   A62        1.90973   0.00000   0.00040  -0.00053  -0.00012   1.90961
   A63        1.90977   0.00001  -0.00004  -0.00002  -0.00005   1.90972
   A64        1.90625   0.00001  -0.00004  -0.00005  -0.00009   1.90616
   A65        1.90595   0.00002  -0.00018   0.00041   0.00023   1.90618
   A66        1.85550   0.00000   0.00030  -0.00030   0.00000   1.85549
   A67        2.30058  -0.00004  -0.00031   0.00013  -0.00020   2.30038
   A68        2.15052   0.00004   0.00009   0.00012   0.00023   2.15075
   A69        1.83209   0.00000   0.00022  -0.00025  -0.00003   1.83205
   A70        1.91207   0.00005   0.00000   0.00027   0.00027   1.91234
   A71        2.23938   0.00000  -0.00022   0.00010  -0.00012   2.23926
   A72        2.13173  -0.00005   0.00022  -0.00036  -0.00014   2.13159
   A73        1.91249  -0.00004  -0.00016  -0.00001  -0.00017   1.91232
   A74        2.18571   0.00003   0.00028  -0.00003   0.00025   2.18596
   A75        2.18498   0.00001  -0.00012   0.00003  -0.00009   2.18490
   A76        1.91076  -0.00003  -0.00030   0.00019  -0.00011   1.91065
   A77        2.17491  -0.00001   0.00000  -0.00018  -0.00018   2.17473
   A78        2.19749   0.00004   0.00029  -0.00002   0.00027   2.19776
   A79        1.85738   0.00002   0.00025  -0.00020   0.00005   1.85743
   A80        2.17254   0.00003   0.00107   0.00055   0.00158   2.17412
   A81        2.25312  -0.00005  -0.00134  -0.00039  -0.00170   2.25142
   A82        1.93993   0.00007   0.00058   0.00023   0.00083   1.94076
   A83        2.15008  -0.00006   0.00041  -0.00072  -0.00029   2.14979
   A84        2.18850   0.00000  -0.00103   0.00058  -0.00043   2.18807
   A85        1.90146  -0.00007  -0.00131  -0.00253  -0.00392   1.89754
   A86        1.86078   0.00010   0.00229   0.00315   0.00539   1.86617
   A87        1.71818  -0.00009  -0.00199  -0.00257  -0.00467   1.71351
   A88        1.79724  -0.00004  -0.00495  -0.00146  -0.00631   1.79093
   A89        1.94626   0.00001  -0.00407   0.00381  -0.00018   1.94608
   A90        2.22311   0.00008   0.00942  -0.00089   0.00868   2.23179
    D1        3.12777   0.00000  -0.00107  -0.00019  -0.00126   3.12650
    D2        1.01842   0.00000  -0.00002   0.00002  -0.00001   1.01841
    D3       -1.01336   0.00000  -0.00004  -0.00021  -0.00024  -1.01360
    D4        1.04228   0.00000  -0.00101  -0.00021  -0.00122   1.04106
    D5       -1.06707   0.00001   0.00004   0.00000   0.00004  -1.06703
    D6       -3.09885   0.00000   0.00002  -0.00022  -0.00020  -3.09905
    D7       -1.07150  -0.00001  -0.00108  -0.00037  -0.00146  -1.07296
    D8        3.10233   0.00000  -0.00004  -0.00017  -0.00020   3.10213
    D9        1.07056   0.00000  -0.00005  -0.00039  -0.00044   1.07012
   D10       -1.71809  -0.00004  -0.01202  -0.00836  -0.02038  -1.73847
   D11        1.34723  -0.00006  -0.00987  -0.01006  -0.01992   1.32731
   D12        0.39964  -0.00004  -0.01282  -0.00840  -0.02122   0.37841
   D13       -2.81823  -0.00005  -0.01067  -0.01010  -0.02076  -2.83899
   D14        2.42642  -0.00004  -0.01305  -0.00840  -0.02145   2.40496
   D15       -0.79145  -0.00006  -0.01089  -0.01010  -0.02099  -0.81244
   D16        3.06709   0.00001   0.00168  -0.00004   0.00165   3.06874
   D17       -0.06766   0.00002   0.00295   0.00002   0.00298  -0.06468
   D18       -0.00851   0.00002  -0.00021   0.00143   0.00123  -0.00728
   D19        3.13993   0.00003   0.00107   0.00149   0.00255  -3.14070
   D20       -3.07762  -0.00002  -0.00157  -0.00065  -0.00222  -3.07984
   D21        0.06967   0.00000  -0.00033   0.00020  -0.00013   0.06955
   D22        0.00509  -0.00003   0.00009  -0.00197  -0.00188   0.00321
   D23       -3.13079  -0.00001   0.00133  -0.00113   0.00020  -3.13059
   D24        0.00889  -0.00001   0.00025  -0.00039  -0.00014   0.00875
   D25       -3.07617  -0.00001   0.00339   0.00059   0.00397  -3.07220
   D26       -3.13908  -0.00001  -0.00094  -0.00045  -0.00138  -3.14046
   D27        0.05904  -0.00001   0.00220   0.00054   0.00273   0.06177
   D28        0.00033   0.00003   0.00006   0.00181   0.00188   0.00221
   D29        3.13847   0.00003   0.00166   0.00093   0.00259   3.14106
   D30        3.13621   0.00001  -0.00118   0.00096  -0.00021   3.13599
   D31       -0.00884   0.00000   0.00042   0.00008   0.00050  -0.00834
   D32       -0.00554  -0.00002  -0.00019  -0.00087  -0.00106  -0.00659
   D33        3.07956  -0.00002  -0.00342  -0.00193  -0.00535   3.07421
   D34        3.13956  -0.00001  -0.00181   0.00003  -0.00178   3.13778
   D35       -0.05852  -0.00001  -0.00504  -0.00103  -0.00607  -0.06459
   D36        1.03116  -0.00002   0.00013   0.00174   0.00191   1.03307
   D37        2.95969  -0.00005  -0.00504   0.00044  -0.00453   2.95515
   D38       -0.99849   0.00004   0.00606  -0.00047   0.00551  -0.99297
   D39       -2.04273  -0.00001   0.00394   0.00297   0.00694  -2.03578
   D40       -0.11420  -0.00005  -0.00123   0.00167   0.00051  -0.11370
   D41        2.21081   0.00004   0.00987   0.00076   0.01055   2.22136
   D42       -1.05332   0.00001   0.00166  -0.00005   0.00160  -1.05172
   D43        1.05896   0.00000   0.00022   0.00022   0.00043   1.05939
   D44        3.08896  -0.00001   0.00060  -0.00009   0.00050   3.08946
   D45       -3.13839   0.00001   0.00203  -0.00023   0.00180  -3.13659
   D46       -1.02612   0.00000   0.00058   0.00005   0.00063  -1.02549
   D47        1.00388  -0.00001   0.00097  -0.00027   0.00070   1.00459
   D48        1.05899   0.00001   0.00205  -0.00015   0.00191   1.06090
   D49       -3.11192   0.00001   0.00061   0.00013   0.00074  -3.11118
   D50       -1.08192  -0.00001   0.00099  -0.00019   0.00081  -1.08111
   D51        1.51603   0.00005   0.01187   0.00674   0.01861   1.53464
   D52       -1.54321   0.00004   0.01221   0.00765   0.01987  -1.52333
   D53       -0.60213   0.00003   0.01280   0.00656   0.01935  -0.58277
   D54        2.62183   0.00002   0.01314   0.00747   0.02062   2.64244
   D55       -2.62807   0.00005   0.01274   0.00674   0.01947  -2.60859
   D56        0.59588   0.00004   0.01309   0.00765   0.02074   0.61662
   D57       -3.06877  -0.00006   0.00012  -0.00081  -0.00068  -3.06945
   D58        0.05296  -0.00003  -0.00004  -0.00098  -0.00102   0.05193
   D59        0.00177  -0.00005  -0.00017  -0.00158  -0.00174   0.00002
   D60        3.12350  -0.00002  -0.00034  -0.00175  -0.00209   3.12141
   D61        3.07707   0.00004  -0.00020   0.00075   0.00053   3.07760
   D62       -0.06641   0.00003  -0.00052   0.00109   0.00056  -0.06585
   D63       -0.00081   0.00004   0.00009   0.00146   0.00154   0.00073
   D64        3.13890   0.00003  -0.00023   0.00180   0.00157   3.14047
   D65       -0.00209   0.00005   0.00020   0.00114   0.00133  -0.00076
   D66        3.09044   0.00007  -0.00037  -0.00003  -0.00042   3.09002
   D67       -3.12526   0.00002   0.00035   0.00130   0.00165  -3.12361
   D68       -0.03272   0.00004  -0.00022   0.00012  -0.00010  -0.03283
   D69       -0.00048  -0.00001   0.00003  -0.00080  -0.00077  -0.00125
   D70        3.14071  -0.00001  -0.00113   0.00047  -0.00065   3.14005
   D71       -3.14018   0.00000   0.00035  -0.00114  -0.00080  -3.14098
   D72        0.00100   0.00000  -0.00081   0.00012  -0.00068   0.00032
   D73        0.00155  -0.00002  -0.00013  -0.00020  -0.00033   0.00122
   D74       -3.08979  -0.00005   0.00051   0.00103   0.00156  -3.08823
   D75       -3.13963  -0.00002   0.00104  -0.00149  -0.00045  -3.14008
   D76        0.05222  -0.00005   0.00169  -0.00026   0.00144   0.05366
   D77       -0.67210   0.00004  -0.01310   0.00540  -0.00767  -0.67976
   D78       -2.64278  -0.00003  -0.01282   0.00353  -0.00926  -2.65204
   D79        1.20569  -0.00010  -0.01816   0.00290  -0.01529   1.19040
   D80        2.41005   0.00006  -0.01383   0.00395  -0.00985   2.40020
   D81        0.43936   0.00000  -0.01355   0.00208  -0.01144   0.42792
   D82       -1.99535  -0.00007  -0.01889   0.00145  -0.01748  -2.01282
   D83       -1.05987  -0.00001   0.00370  -0.00266   0.00105  -1.05882
   D84        3.09479   0.00000   0.00374  -0.00251   0.00123   3.09602
   D85        1.06831   0.00000   0.00317  -0.00184   0.00133   1.06964
   D86        1.06616   0.00000   0.00439  -0.00301   0.00139   1.06755
   D87       -1.06237   0.00001   0.00443  -0.00287   0.00157  -1.06080
   D88       -3.08885   0.00001   0.00386  -0.00219   0.00167  -3.08718
   D89       -3.13836  -0.00001   0.00370  -0.00272   0.00098  -3.13738
   D90        1.01630   0.00000   0.00374  -0.00258   0.00116   1.01746
   D91       -1.01018   0.00000   0.00317  -0.00190   0.00126  -1.00892
   D92        0.01042   0.00002  -0.00552   0.00545  -0.00008   0.01035
   D93       -3.13194   0.00001  -0.00471   0.00407  -0.00065  -3.13259
   D94        2.14090   0.00000  -0.00531   0.00504  -0.00027   2.14063
   D95       -1.00146  -0.00001  -0.00449   0.00365  -0.00085  -1.00231
   D96       -2.11989   0.00001  -0.00507   0.00488  -0.00020  -2.12009
   D97        1.02093   0.00000  -0.00426   0.00349  -0.00077   1.02016
   D98        3.13805   0.00007  -0.00022   0.00331   0.00309   3.14114
   D99       -0.00136   0.00002  -0.00043   0.00036  -0.00008  -0.00144
   D100      -0.00287   0.00008  -0.00092   0.00452   0.00359   0.00071
   D101       3.14090   0.00003  -0.00114   0.00156   0.00042   3.14132
   D102      -3.13853  -0.00006  -0.00038  -0.00194  -0.00231  -3.14084
   D103       0.00667  -0.00002  -0.00049   0.00019  -0.00030   0.00638
   D104       0.00246  -0.00007   0.00025  -0.00301  -0.00275  -0.00028
   D105      -3.13551  -0.00002   0.00014  -0.00089  -0.00074  -3.13626
   D106       0.00227  -0.00006   0.00127  -0.00443  -0.00316  -0.00089
   D107      -3.12192  -0.00007   0.00262  -0.00241   0.00023  -3.12169
   D108      -3.14134  -0.00002   0.00147  -0.00169  -0.00022  -3.14157
   D109       0.01765  -0.00002   0.00283   0.00033   0.00316   0.02082
   D110      -0.00113   0.00003   0.00054   0.00032   0.00086  -0.00027
   D111      -3.13471   0.00004   0.00064   0.00235   0.00298  -3.13173
   D112       3.13686  -0.00001   0.00065  -0.00181  -0.00115   3.13571
   D113       0.00327   0.00000   0.00075   0.00022   0.00097   0.00425
   D114      -0.00068   0.00002  -0.00109   0.00247   0.00138   0.00070
   D115       3.12243   0.00002  -0.00249   0.00033  -0.00217   3.12026
   D116       3.13277   0.00001  -0.00119   0.00040  -0.00078   3.13199
   D117      -0.02730   0.00001  -0.00259  -0.00173  -0.00433  -0.03163
   D118      -1.06818   0.00006   0.00538   0.00417   0.00961  -1.05857
   D119       0.93215   0.00000   0.00267   0.00194   0.00458   0.93673
   D120      -3.07327   0.00003  -0.00032   0.00537   0.00498  -3.06829
   D121       2.09492   0.00006   0.00703   0.00666   0.01376   2.10868
   D122      -2.18793   0.00000   0.00432   0.00444   0.00873  -2.17920
   D123       0.08983   0.00003   0.00133   0.00786   0.00914   0.09897
   D124      -0.47750  -0.00008  -0.01664  -0.00408  -0.02068  -0.49818
   D125      -2.47220   0.00003  -0.01254  -0.00124  -0.01388  -2.48609
   D126       1.59071   0.00001  -0.00994  -0.00267  -0.01254   1.57817
   D127       2.77705  -0.00011  -0.01676  -0.00530  -0.02202   2.75503
   D128       0.78234   0.00000  -0.01266  -0.00246  -0.01522   0.76713
   D129      -1.43792  -0.00001  -0.01005  -0.00389  -0.01387  -1.45180
         Item               Value     Threshold  Converged?
 Maximum Force            0.000141     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.085493     0.001800     NO 
 RMS     Displacement     0.014930     0.001200     NO 
 Predicted change in Energy=-1.269319D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.240343   -3.169900    1.618842
      3          6           0       -2.000323   -2.657162    0.942530
      4          6           0       -1.801876   -1.623025    0.045158
      5          7           0       -0.715710   -3.153815    1.210611
      6          6           0        0.208692   -2.438773    0.502646
      7          7           0       -0.419930   -1.483141   -0.223435
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.127547    4.410055    1.161995
     10          6           0       -1.136815    3.560418    0.415719
     11          6           0       -1.219121    2.268362   -0.069462
     12          7           0        0.182476    3.960948    0.149837
     13          6           0        0.854960    2.947980   -0.468740
     14          7           0        0.024634    1.886057   -0.621012
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.704416   -0.008005    0.996522
     17          6           0        4.573313   -0.100877    0.007564
     18          6           0        3.203960    0.034518    0.156720
     19          7           0        4.764880   -0.365598   -1.357350
     20          6           0        3.554586   -0.386856   -1.994126
     21          7           0        2.569355   -0.145872   -1.098440
     22          1           0       -4.307638   -3.036053    3.518515
     23          1           0       -3.428930   -1.553117    3.100738
     24          1           0       -2.549752   -2.972726    3.710086
     25          1           0       -4.111404   -2.857926    1.032429
     26          1           0       -3.241713   -4.268310    1.617973
     27          1           0       -2.544530   -0.984152   -0.406093
     28          1           0       -0.507784   -3.929850    1.829889
     29          1           0        1.271584   -2.615465    0.528308
     30          1           0       -2.252232    3.166951    2.973605
     31          1           0       -2.787804    4.842700    3.197719
     32          1           0       -1.058064    4.478159    3.093623
     33          1           0       -3.136575    4.159876    0.815899
     34          1           0       -1.970399    5.469203    0.918419
     35          1           0       -2.063727    1.599399   -0.043423
     36          1           0        0.573332    4.868032    0.382241
     37          1           0        1.885030    2.997710   -0.782244
     38          1           0        4.690616    1.234648    2.498417
     39          1           0        4.572296   -0.517795    2.809010
     40          1           0        6.088487    0.340321    3.107248
     41          1           0        6.275910   -0.947436    0.982018
     42          1           0        6.400131    0.781722    0.677606
     43          1           0        2.647151    0.242707    1.056082
     44          1           0        5.662842   -0.522499   -1.802989
     45          1           0        3.419797   -0.577680   -3.046599
     46          8           0       -0.607022   -0.381267   -3.255142
     47          1           0       -0.967960   -1.259602   -3.493341
     48          1           0       -0.728094    0.260181   -3.983457
     49         42           0        0.485883   -0.005179   -1.419521
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554288   0.000000
     3  C    2.542886   1.502647   0.000000
     4  C    3.569272   2.634102   1.383509   0.000000
     5  N    3.294800   2.557476   1.403126   2.209379   0.000000
     6  C    4.424266   3.698147   2.262950   2.217459   1.366390
     7  N    4.585784   3.767476   2.288109   1.414738   2.221514
     8  C    6.996060   7.552315   7.087337   6.412323   7.628472
     9  C    7.420243   7.674813   7.071769   6.144221   7.694659
    10  C    7.118506   7.153287   6.299323   5.239055   6.774224
    11  C    6.225148   6.042384   5.088732   3.936450   5.593927
    12  N    8.059943   8.045040   7.013726   5.927003   7.249265
    13  C    7.864546   7.652318   6.446855   5.311963   6.520670
    14  N    6.770954   6.421817   5.214015   4.011680   5.413249
    15  C    9.117421   9.179037   7.942392   7.663742   6.971321
    16  C    9.690042   9.507554   8.147635   7.736782   7.152620
    17  C    8.900842   8.548002   7.114875   6.554493   6.224269
    18  C    7.689074   7.344055   5.911616   5.274304   5.161392
    19  N    9.553576   8.989184   7.503912   6.831576   6.663742
    20  C    8.886217   8.183516   6.680962   5.863316   6.013471
    21  N    7.689661   7.090908   5.599473   4.753679   5.017081
    22  H    1.095063   2.183069   3.478931   4.509956   4.271093
    23  H    1.096208   2.201265   2.813839   3.462479   3.673741
    24  H    1.097239   2.211130   2.839159   3.976520   3.105459
    25  H    2.179082   1.095425   2.122510   2.798858   3.413215
    26  H    2.184192   1.098411   2.143145   3.397707   2.790830
    27  H    3.949405   3.059741   2.216733   1.078574   3.265846
    28  H    3.386596   2.844107   2.152862   3.190827   1.014381
    29  H    5.307299   4.674842   3.298287   3.265659   2.169031
    30  H    5.925114   6.554954   6.173250   5.632272   6.739520
    31  H    7.515522   8.179206   7.871082   7.260599   8.496260
    32  H    7.496348   8.088889   7.511848   6.860819   7.868289
    33  H    7.177578   7.374355   6.912243   5.984765   7.714043
    34  H    8.517302   8.759992   8.126456   7.147775   8.718719
    35  H    5.432774   5.185921   4.369719   3.234259   5.097333
    36  H    8.911247   8.982297   7.972840   6.920193   8.166876
    37  H    8.632800   8.371026   7.074488   5.969008   6.969690
    38  H    8.978427   9.114483   7.895292   7.505812   7.081343
    39  H    8.241084   8.335916   7.159607   7.034947   6.120988
    40  H    9.932962  10.077900   8.893805   8.688438   7.880566
    41  H   10.029673   9.793057   8.451080   8.159948   7.335061
    42  H   10.641838  10.461357   9.080955   8.570630   8.149095
    43  H    6.986678   6.828263   5.479156   4.929175   4.782163
    44  H   10.496212   9.898706   8.415389   7.768450   7.529379
    45  H    9.384328   8.534836   7.043799   6.157725   6.470142
    46  O    7.275498   6.202143   4.974076   3.723119   5.257546
    47  H    7.135862   5.911632   4.764022   3.653556   5.077287
    48  H    8.083750   7.032966   5.864708   4.574845   6.215615
    49  Mo   6.493931   5.756030   4.335150   3.161733   4.274966
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354840   0.000000
     8  C    7.355348   6.602210   0.000000
     9  C    7.266306   6.290083   1.553935   0.000000
    10  C    6.148840   5.134192   2.543139   1.503450   0.000000
    11  C    4.952078   3.838775   3.481578   2.632218   1.382600
    12  N    6.409492   5.490021   3.396190   2.561711   1.404153
    13  C    5.511657   4.617397   4.477679   3.700312   2.263739
    14  N    4.472207   3.421579   4.551346   3.765842   2.286320
    15  C    6.025322   6.485386   8.270319   8.530331   7.438869
    16  C    6.029554   6.416536   8.986224   8.993680   7.737791
    17  C    4.976020   5.186182   8.344998   8.159825   6.795383
    18  C    3.899802   3.947199   7.173282   6.969998   5.598337
    19  N    5.340083   5.423736   9.153036   8.755542   7.306666
    20  C    4.651799   4.487089   8.632784   8.078248   6.587682
    21  N    3.659727   3.389653   7.395627   6.922928   5.455727
    22  H    5.463465   5.614980   7.633305   8.108669   7.949522
    23  H    4.557056   4.484317   5.938747   6.404041   6.213804
    24  H    4.264012   4.714615   7.269298   7.821540   7.451927
    25  H    4.372596   4.134515   7.548715   7.534987   7.100961
    26  H    4.061583   4.371546   8.628912   8.761467   8.195425
    27  H    3.243757   2.190041   6.071568   5.632961   4.828059
    28  H    2.120902   3.195347   8.328091   8.521956   7.648507
    29  H    1.077784   2.169906   7.892530   7.830299   6.629826
    30  H    6.601964   5.933106   1.096289   2.200633   2.818112
    31  H    8.322395   7.571485   1.095233   2.183413   3.479876
    32  H    7.494116   6.851801   1.096909   2.208985   2.831893
    33  H    7.404803   6.348545   2.178058   1.095678   2.125685
    34  H    8.213244   7.214075   2.184359   1.098097   2.142669
    35  H    4.665717   3.498075   3.786505   3.058904   2.217108
    36  H    7.316889   6.456843   3.559635   2.848246   2.153040
    37  H    5.832357   5.069825   5.389777   4.677131   3.298984
    38  H    6.129010   6.396290   7.366612   7.639148   6.611035
    39  H    5.296273   5.920299   8.133371   8.478459   7.413070
    40  H    7.005662   7.535115   9.016560   9.372831   8.355737
    41  H    6.266180   6.824541   9.939411   9.967607   8.694247
    42  H    6.981125   7.242562   9.336647   9.280125   8.037119
    43  H    3.666430   3.744690   6.360657   6.338434   5.073033
    44  H    6.223810   6.357511  10.104041   9.685628   8.235788
    45  H    5.135367   4.851146   9.263557   8.565208   7.062167
    46  O    4.361157   3.231157   7.655590   6.691776   5.412280
    47  H    4.329303   3.323040   8.332334   7.427099   6.208208
    48  H    5.318556   4.155948   7.874221   6.756893   5.514649
    49  Mo   3.113509   2.106061   6.414155   5.743565   4.326053
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208487   0.000000
    13  C    2.218810   1.364177   0.000000
    14  N    1.413256   2.219076   1.356579   0.000000
    15  C    7.195665   6.649830   5.887819   6.243684   0.000000
    16  C    7.365701   6.852831   5.865328   6.201920   1.543241
    17  C    6.258716   5.983153   4.832033   5.003348   2.542891
    18  C    4.960329   4.954419   3.794373   3.760475   3.056778
    19  N    6.663683   6.479896   5.201625   5.299252   3.874916
    20  C    5.791614   5.905176   4.553670   4.417254   4.781335
    21  N    4.608674   4.911350   3.592714   3.291243   4.441910
    22  H    7.109806   8.970348   8.852078   7.754446  10.152235
    23  H    5.434807   7.221841   7.166084   6.132409   8.872399
    24  H    6.597316   8.259315   8.006836   6.999546   8.524878
    25  H    5.988179   8.106381   7.786323   6.507385   9.950409
    26  H    7.047439   9.033337   8.556398   7.318354   9.646949
    27  H    3.528296   5.674472   5.198280   3.858095   8.370305
    28  H    6.521608   8.097143   7.378707   6.333653   7.139249
    29  H    5.514772   6.676722   5.667416   4.810356   5.259328
    30  H    3.336920   3.812073   4.642449   4.443656   8.034909
    31  H    4.445498   4.346220   5.504781   5.588761   9.253878
    32  H    3.861897   3.236096   4.323371   4.657224   7.586743
    33  H    2.835193   3.391063   4.364784   4.150688   9.360710
    34  H    3.433032   2.738689   4.032794   4.380518   9.001723
    35  H    1.077751   3.264918   3.243192   2.185643   7.812552
    36  H    3.189861   1.014683   2.118982   3.193707   6.850042
    37  H    3.267378   2.166863   1.077869   2.173209   5.376652
    38  H    6.525915   5.768177   5.143130   5.650359   1.097036
    39  H    7.041931   6.811818   6.047631   6.182619   1.096985
    40  H    8.198169   7.532343   6.854005   7.284197   1.094442
    41  H    8.223288   7.868589   6.831227   7.048179   2.172339
    42  H    7.798795   7.003231   6.062648   6.599463   2.172439
    43  H    4.507570   4.552057   3.585461   3.520062   2.925353
    44  H    7.625972   7.345015   6.077843   6.244005   4.335691
    45  H    6.203456   6.426243   5.064980   4.845679   5.835461
    46  O    4.188526   5.574228   4.580972   3.532476   8.176252
    47  H    4.922657   6.469188   5.493176   4.373864   8.711632
    48  H    4.426427   5.622182   4.699314   3.810001   8.755662
    49  Mo   3.146218   4.276109   3.124315   2.104077   6.116909
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505343   0.000000
    18  C    2.638060   1.384091   0.000000
    19  N    2.559554   1.403483   2.211102   0.000000
    20  C    3.702604   2.264145   2.219602   1.367753   0.000000
    21  N    3.773126   2.289349   1.417988   2.221631   1.353146
    22  H   10.759682   9.990662   8.783745  10.640300   9.961026
    23  H    9.499111   8.701300   7.428530   9.403365   8.722803
    24  H    9.180648   8.526092   7.401022   9.272533   8.745725
    25  H   10.221236   9.169296   7.915027   9.524241   8.604280
    26  H    9.928224   9.001975   7.886462   9.390913   8.619897
    27  H    8.424091   7.184356   5.865116   7.396957   6.330705
    28  H    7.393699   6.618115   5.682671   7.117820   6.608990
    29  H    5.164114   4.182791   3.300691   4.562973   4.067121
    30  H    8.791897   8.127987   6.893258   8.970838   8.427753
    31  H   10.024591   9.423486   8.262417  10.242952   9.722624
    32  H    8.381804   7.886935   6.821744   8.785204   8.416062
    33  H    9.775837   8.845891   7.593121   9.361406   8.563915
    34  H    9.429140   8.641505   7.542544   9.197174   8.561647
    35  H    8.000580   6.851558   5.498858   7.226167   6.270239
    36  H    7.105006   6.389858   5.507624   6.927203   6.492214
    37  H    5.175524   4.177548   3.376646   4.464989   3.963756
    38  H    2.197195   2.828734   3.022252   4.175313   4.909458
    39  H    2.196974   2.832300   3.035134   4.173585   4.911517
    40  H    2.173478   3.478282   4.137588   4.709872   5.742252
    41  H    1.099702   2.136599   3.328998   2.845064   4.071521
    42  H    1.099726   2.136633   3.323423   2.851567   4.074414
    43  H    3.068106   2.219806   1.078068   3.267945   3.244003
    44  H    2.846700   2.154749   3.193247   1.014667   2.121244
    45  H    4.678765   3.299372   3.268428   2.169744   1.078091
    46  O    7.619070   6.128601   5.131984   5.697297   4.348468
    47  H    8.139162   6.656176   5.692328   6.182811   4.843836
    48  H    8.139367   6.645564   5.714283   6.120522   4.766281
    49  Mo   5.750683   4.330452   3.142300   4.294599   3.145280
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.772826   0.000000
    23  H    7.456062   1.773631   0.000000
    24  H    7.570885   1.769427   1.777512   0.000000
    25  H    7.518536   2.500173   2.538936   3.101900   0.000000
    26  H    7.625085   2.503340   3.099341   2.556225   1.757387
    27  H    5.228182   4.766697   3.661112   4.571366   2.834690
    28  H    5.688795   4.253143   3.974545   2.936130   3.843312
    29  H    3.229460   6.343970   5.462674   4.985374   5.411976
    30  H    7.127696   6.557353   4.866192   6.190845   6.597259
    31  H    8.487755   8.030415   6.428602   7.835820   8.108023
    32  H    7.218949   8.197783   6.480536   7.623703   8.209113
    33  H    7.400122   7.775405   6.159890   7.719760   7.088492
    34  H    7.497076   9.195791   7.496853   8.910400   8.598719
    35  H    5.062063   6.261786   4.657026   5.935435   5.021772
    36  H    5.596049   9.804828   8.039868   9.072249   9.058694
    37  H    3.232706   9.656705   8.001608   8.688753   8.575472
    38  H    4.398064  10.012395   8.605896   8.461268   9.817018
    39  H    4.406617   9.257335   8.073204   7.586975   9.167285
    40  H    5.505315  10.938394   9.703936   9.271400  10.889051
    41  H    4.325431  11.081860   9.951871   9.457085  10.561667
    42  H    4.323148  11.717614  10.389104  10.168196  11.129479
    43  H    2.190665   8.073595   6.657654   6.662624   7.435896
    44  H    3.194980  11.577860  10.381187  10.190403  10.441729
    45  H    2.169108  10.433484   9.254528   9.328695   8.863238
    46  O    3.846576   8.162407   7.052205   7.681423   6.066119
    47  H    4.414583   7.967143   7.044459   7.571409   5.737463
    48  H    4.400155   8.941917   7.795407   8.541706   6.806504
    49  Mo   2.112757   7.519857   6.176942   6.658400   5.940141
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.920281   0.000000
    28  H    2.762940   4.221977   0.000000
    29  H    4.928399   4.254059   2.566684   0.000000
    30  H    7.622330   5.360918   7.397011   7.199520   0.000000
    31  H    9.258085   6.855570   9.166629   8.901046   1.773471
    32  H    9.134910   6.655406   8.520237   7.894783   1.777557
    33  H    8.466918   5.320226   8.566352   8.088252   2.534493
    34  H    9.845038   6.612847   9.555742   8.719202   3.098965
    35  H    6.211111   2.652817   6.041760   5.405207   3.405174
    36  H    9.977693   6.677619   8.981494   7.517421   4.194360
    37  H    9.210840   5.968057   7.780737   5.796688   5.590347
    38  H    9.694306   8.105960   7.358147   5.513119   7.222378
    39  H    8.748924   7.823272   6.197419   4.527308   7.757489
    40  H   10.512376   9.414180   7.960954   6.212098   8.807684
    41  H   10.100386   8.929074   7.458698   5.294474   9.675939
    42  H   10.924846   9.181485   8.440731   6.153467   9.264141
    43  H    7.439336   5.531427   5.287970   3.215568   6.019306
    44  H   10.248180   8.338189   7.929973   5.394312   9.953708
    45  H    8.930549   6.535342   7.102328   4.641912   9.079484
    46  O    6.767418   3.497783   6.201599   4.778629   7.354852
    47  H    6.351993   3.477434   5.973171   4.798707   7.941354
    48  H    7.628993   4.200636   7.169371   5.711749   7.692400
    49  Mo   6.426168   3.341980   5.191251   3.350367   6.071181
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770799   0.000000
    33  H    2.502190   3.099925   0.000000
    34  H    2.501172   2.558521   1.756364   0.000000
    35  H    4.642013   4.374891   2.906110   3.988637   0.000000
    36  H    4.384609   3.188267   3.801704   2.668232   4.221283
    37  H    6.409327   5.086833   5.396407   4.885167   4.253681
    38  H    8.332697   6.627364   8.523658   8.049656   7.226005
    39  H    9.113566   7.532696   9.234706   9.067818   7.526998
    40  H    9.953299   8.258031  10.244074   9.800104   8.830097
    41  H   10.981162   9.363927  10.710140  10.448871   8.779945
    42  H   10.356672   8.667494  10.118290   9.596678   8.533778
    43  H    7.435407   5.984918   6.989519   6.975455   5.024131
    44  H   11.189543   9.703297  10.305967  10.078339   8.203560
    45  H   10.339552   9.127709   8.963779   9.018890   6.620255
    46  O    8.584000   8.007763   6.602574   7.314739   4.044770
    47  H    9.236893   8.736023   7.255562   8.108349   4.612648
    48  H    8.764198   8.245318   6.636431   7.259863   4.370502
    49  Mo   7.452373   6.546186   5.955417   6.439576   3.311922
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564114   0.000000
    38  H    5.884871   4.662879   0.000000
    39  H    7.133586   5.698884   1.783683   0.000000
    40  H    7.638244   6.313392   1.767637   1.767525   0.000000
    41  H    8.166933   6.160895   3.094206   2.534717   2.491997
    42  H    7.122973   5.237165   2.538294   3.093963   2.489000
    43  H    5.113552   3.398575   2.690730   2.712435   4.007444
    44  H    7.728918   5.263616   4.747092   4.739183   5.003605
    45  H    7.036696   4.501802   5.970487   5.968249   6.770116
    46  O    6.494531   4.872682   7.986212   7.976084   9.264477
    47  H    7.412396   5.797783   8.610570   8.424034   9.793925
    48  H    6.479608   4.956837   8.504510   8.650837   9.836173
    49  Mo   5.196362   3.373584   5.879386   5.902713   7.211115
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760138   0.000000
    43  H    3.819662   3.810333   0.000000
    44  H    2.883173   2.897920   4.225426   0.000000
    45  H    4.952156   4.959845   4.254645   2.565319   0.000000
    46  O    8.102396   8.119066   5.437429   6.437383   4.036997
    47  H    8.520559   8.709337   6.001933   6.882452   4.462847
    48  H    8.670083   8.532824   6.065437   6.797874   4.334133
    49  Mo   6.338742   6.324198   3.295624   5.216855   3.403379
                   46         47         48         49
    46  O    0.000000
    47  H    0.979023   0.000000
    48  H    0.978037   1.614772   0.000000
    49  Mo   2.169191   2.826299   2.849197   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.666152   -2.472443    2.222822
      2          6           0       -4.244729   -3.050249    0.842839
      3          6           0       -2.854502   -2.640389    0.446313
      4          6           0       -2.393745   -1.651288   -0.404262
      5          7           0       -1.696973   -3.208914    0.999185
      6          6           0       -0.593015   -2.578169    0.498726
      7          7           0       -0.980184   -1.608892   -0.365099
      8          6           0       -2.804794    4.268573    2.025587
      9          6           0       -2.534670    4.423914    0.503215
     10          6           0       -1.466615    3.488528    0.008570
     11          6           0       -1.530818    2.189022   -0.459134
     12          7           0       -0.096510    3.794986    0.031843
     13          6           0        0.622541    2.721237   -0.405200
     14          7           0       -0.226407    1.710044   -0.716784
     15          6           0        4.059378   -0.123365    3.437039
     16          6           0        4.818242   -0.488272    2.143764
     17          6           0        3.926317   -0.541396    0.932275
     18          6           0        2.570202   -0.313981    0.774350
     19          7           0        4.391977   -0.862816   -0.352099
     20          6           0        3.351159   -0.827804   -1.238788
     21          7           0        2.213552   -0.494904   -0.586076
     22          1           0       -5.688570   -2.785755    2.458746
     23          1           0       -4.638956   -1.376587    2.217250
     24          1           0       -4.014699   -2.828500    3.030762
     25          1           0       -4.943121   -2.702862    0.073731
     26          1           0       -4.322268   -4.145756    0.861771
     27          1           0       -2.973871   -0.981576   -1.019292
     28          1           0       -1.683557   -3.975729    1.663099
     29          1           0        0.423785   -2.821423    0.760572
     30          1           0       -3.137485    3.251920    2.265551
     31          1           0       -3.591157    4.964942    2.335813
     32          1           0       -1.909980    4.487452    2.621077
     33          1           0       -3.458861    4.227362   -0.051535
     34          1           0       -2.254922    5.462227    0.280808
     35          1           0       -2.405213    1.576583   -0.607120
     36          1           0        0.296392    4.682452    0.327839
     37          1           0        1.697085    2.694694   -0.485524
     38          1           0        3.590320    0.865582    3.363171
     39          1           0        3.285540   -0.864494    3.672153
     40          1           0        4.756151   -0.095546    4.280565
     41          1           0        5.312394   -1.462241    2.272384
     42          1           0        5.619952    0.244438    1.971153
     43          1           0        1.846564   -0.041024    1.525399
     44          1           0        5.352357   -1.091390   -0.586560
     45          1           0        3.436142   -1.044345   -2.291484
     46          8           0       -0.424682   -0.598217   -3.383431
     47          1           0       -0.785195   -1.459111   -3.679030
     48          1           0       -0.339135    0.025207   -4.132150
     49         42           0        0.265162   -0.232162   -1.359695
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1877584      0.1496853      0.1178334
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.9736688475 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12996 LenP2D=   51062.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.001036    0.000029    0.002655 Ang=   0.33 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92586626     A.U. after   14 cycles
            NFock= 14  Conv=0.79D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12996 LenP2D=   51062.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000021802    0.000036056    0.000041865
      3        6           0.000077656    0.000057755    0.000067625
      4        6          -0.000067218   -0.000031473   -0.000046396
      5        7          -0.000076357   -0.000091946   -0.000074736
      6        6          -0.000034120    0.000068271   -0.000013451
      7        7           0.000038253    0.000032938    0.000064114
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000015955   -0.000009457    0.000017603
     10        6           0.000081598   -0.000072711    0.000134591
     11        6          -0.000068473    0.000057641   -0.000157457
     12        7          -0.000019698    0.000044623   -0.000044900
     13        6          -0.000041842    0.000032844   -0.000053990
     14        7          -0.000143346   -0.000042359    0.000176616
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000012520    0.000014044    0.000003712
     17        6           0.000095213    0.000187749   -0.000055856
     18        6          -0.000109145   -0.000292476    0.000115356
     19        7          -0.000072846   -0.000082276   -0.000016768
     20        6           0.000061311   -0.000110303    0.000058836
     21        7           0.000029777    0.000261960   -0.000158042
     22        1           0.000003288   -0.000000959    0.000005572
     23        1           0.000002344   -0.000009844    0.000012123
     24        1           0.000001523   -0.000003032    0.000008879
     25        1           0.000000549    0.000001065    0.000003122
     26        1          -0.000011561   -0.000009394   -0.000013372
     27        1           0.000005104   -0.000038365   -0.000008806
     28        1           0.000002734    0.000006515   -0.000000951
     29        1          -0.000001181    0.000016064    0.000020320
     30        1           0.000009275    0.000004497    0.000003755
     31        1           0.000025882   -0.000011758   -0.000017535
     32        1           0.000038622    0.000006827    0.000010925
     33        1           0.000016491   -0.000016147    0.000011893
     34        1           0.000004875    0.000012624   -0.000018525
     35        1           0.000016772    0.000025867   -0.000011373
     36        1           0.000000747    0.000013339   -0.000004396
     37        1           0.000000745   -0.000005094    0.000012282
     38        1          -0.000011646    0.000026457    0.000007940
     39        1          -0.000019591   -0.000003790   -0.000009098
     40        1          -0.000031120    0.000007722   -0.000017616
     41        1          -0.000013315    0.000010850   -0.000009405
     42        1           0.000003089   -0.000010073    0.000002590
     43        1          -0.000011969    0.000022642   -0.000007056
     44        1          -0.000000709   -0.000007311    0.000006100
     45        1           0.000004718    0.000007941   -0.000009213
     46        8          -0.000146591    0.000028510   -0.000099841
     47        1          -0.000023128    0.000028288   -0.000034747
     48        1           0.000034319   -0.000066468   -0.000015452
     49       42           0.000386476   -0.000094516    0.000110999
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000386476 RMS     0.000068698

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000196863 RMS     0.000032051
 Search for a local minimum.
 Step number  27 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
                                                     25   26   27
 DE= -1.07D-05 DEPred=-1.27D-05 R= 8.41D-01
 TightC=F SS=  1.41D+00  RLast= 9.36D-02 DXNew= 3.0514D+00 2.8091D-01
 Trust test= 8.41D-01 RLast= 9.36D-02 DXMaxT set to 1.81D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00067   0.00140   0.00227   0.00230   0.00231
     Eigenvalues ---    0.00241   0.00320   0.00497   0.00583   0.00732
     Eigenvalues ---    0.00761   0.01097   0.01285   0.01396   0.01420
     Eigenvalues ---    0.01464   0.01595   0.01814   0.01852   0.01875
     Eigenvalues ---    0.01907   0.01911   0.02042   0.02140   0.02165
     Eigenvalues ---    0.02184   0.02241   0.02278   0.02328   0.02791
     Eigenvalues ---    0.03508   0.03883   0.04016   0.04051   0.04171
     Eigenvalues ---    0.04511   0.05193   0.05311   0.05332   0.05348
     Eigenvalues ---    0.05362   0.05375   0.05546   0.05561   0.05572
     Eigenvalues ---    0.05576   0.09374   0.09417   0.09453   0.09758
     Eigenvalues ---    0.11692   0.12718   0.12849   0.12916   0.13334
     Eigenvalues ---    0.14364   0.14572   0.15169   0.15751   0.15930
     Eigenvalues ---    0.15975   0.15982   0.15986   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16004   0.16013   0.16015   0.16023   0.16062
     Eigenvalues ---    0.16081   0.16251   0.18039   0.19726   0.21031
     Eigenvalues ---    0.22078   0.22792   0.22845   0.23213   0.23248
     Eigenvalues ---    0.23864   0.24003   0.24267   0.24644   0.24979
     Eigenvalues ---    0.26030   0.27378   0.27508   0.28046   0.32028
     Eigenvalues ---    0.32173   0.32272   0.33718   0.33753   0.33766
     Eigenvalues ---    0.33788   0.33840   0.33940   0.34015   0.34043
     Eigenvalues ---    0.34074   0.34097   0.34144   0.34207   0.34253
     Eigenvalues ---    0.34293   0.34379   0.35766   0.36082   0.36196
     Eigenvalues ---    0.36326   0.36366   0.36399   0.39115   0.39263
     Eigenvalues ---    0.40218   0.42724   0.43007   0.43114   0.45135
     Eigenvalues ---    0.45376   0.45430   0.45538   0.45574   0.45587
     Eigenvalues ---    0.49402   0.49823   0.50409   0.53081   0.54151
     Eigenvalues ---    0.54353   0.54758   0.589491000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-9.98724160D-07.
 DidBck=T Rises=F RFO-DIIS coefs:    0.68195    0.82277   -0.46140   -0.03639   -0.00693
 Iteration  1 RMS(Cart)=  0.00485793 RMS(Int)=  0.00001002
 Iteration  2 RMS(Cart)=  0.00001555 RMS(Int)=  0.00000354
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000354
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00001   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00008   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291  -0.00003   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00006   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00002   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93718  -0.00002   0.00011  -0.00015  -0.00004   2.93714
    R2        2.06937   0.00000   0.00001   0.00001   0.00002   2.06939
    R3        2.07153  -0.00001   0.00001  -0.00004  -0.00003   2.07150
    R4        2.07348   0.00001  -0.00002   0.00005   0.00003   2.07351
    R5        2.83959   0.00002   0.00003  -0.00004  -0.00001   2.83958
    R6        2.07005   0.00000  -0.00003   0.00002   0.00000   2.07005
    R7        2.07570   0.00001  -0.00001   0.00004   0.00002   2.07572
    R8        2.61445   0.00000   0.00003  -0.00005  -0.00002   2.61443
    R9        2.65152  -0.00005   0.00000  -0.00002  -0.00002   2.65150
   R10        2.67347   0.00006  -0.00002   0.00014   0.00012   2.67358
   R11        2.03821  -0.00002   0.00002  -0.00008  -0.00006   2.03815
   R12        2.58210   0.00003   0.00003  -0.00009  -0.00007   2.58204
   R13        1.91690  -0.00001   0.00000  -0.00001  -0.00001   1.91689
   R14        2.56028  -0.00005   0.00000  -0.00003  -0.00003   2.56024
   R15        2.03672   0.00000   0.00000  -0.00001  -0.00001   2.03671
   R16        3.97988   0.00003   0.00006   0.00014   0.00020   3.98008
   R17        2.93651   0.00001  -0.00005   0.00006   0.00001   2.93652
   R18        2.07169  -0.00001   0.00001  -0.00002  -0.00001   2.07167
   R19        2.06969  -0.00003   0.00004  -0.00010  -0.00006   2.06963
   R20        2.07286   0.00004  -0.00006   0.00014   0.00009   2.07295
   R21        2.84111   0.00002  -0.00010   0.00009  -0.00001   2.84110
   R22        2.07053  -0.00002   0.00001  -0.00004  -0.00003   2.07050
   R23        2.07510   0.00002  -0.00001   0.00004   0.00003   2.07514
   R24        2.61274   0.00003   0.00001   0.00001   0.00002   2.61275
   R25        2.65346  -0.00002   0.00002  -0.00004  -0.00002   2.65344
   R26        2.67067   0.00002  -0.00008   0.00017   0.00009   2.67076
   R27        2.03665  -0.00003   0.00005  -0.00009  -0.00004   2.03661
   R28        2.57792  -0.00001   0.00002  -0.00001   0.00001   2.57793
   R29        1.91747   0.00001  -0.00001   0.00001   0.00000   1.91748
   R30        2.56356   0.00002  -0.00001   0.00000  -0.00002   2.56355
   R31        2.03688   0.00000  -0.00001  -0.00002  -0.00003   2.03685
   R32        3.97613   0.00013  -0.00036   0.00083   0.00047   3.97660
   R33        2.91630   0.00000  -0.00004   0.00003  -0.00001   2.91630
   R34        2.07310   0.00003  -0.00003   0.00009   0.00006   2.07316
   R35        2.07300   0.00001   0.00000   0.00000   0.00000   2.07301
   R36        2.06819  -0.00003   0.00004  -0.00009  -0.00004   2.06815
   R37        2.84469   0.00000  -0.00017   0.00017   0.00000   2.84468
   R38        2.07814  -0.00002   0.00007  -0.00010  -0.00003   2.07811
   R39        2.07818  -0.00001   0.00001  -0.00002  -0.00001   2.07817
   R40        2.61555   0.00006  -0.00012   0.00019   0.00007   2.61562
   R41        2.65220   0.00000  -0.00004   0.00008   0.00004   2.65224
   R42        2.67961   0.00001   0.00000  -0.00007  -0.00007   2.67954
   R43        2.03725   0.00000   0.00002  -0.00003  -0.00002   2.03724
   R44        2.58468  -0.00005  -0.00001  -0.00011  -0.00012   2.58456
   R45        1.91744   0.00000   0.00001  -0.00001   0.00001   1.91745
   R46        2.55708   0.00001   0.00003   0.00009   0.00012   2.55719
   R47        2.03730   0.00001   0.00000   0.00001   0.00001   2.03731
   R48        3.99253  -0.00002   0.00008  -0.00006   0.00003   3.99256
   R49        1.85009  -0.00001   0.00001  -0.00003  -0.00002   1.85006
   R50        1.84822  -0.00004  -0.00014  -0.00001  -0.00015   1.84807
   R51        4.09918   0.00020  -0.00034   0.00104   0.00070   4.09988
    A1        1.91566   0.00000   0.00009  -0.00008   0.00001   1.91567
    A2        1.93948   0.00002  -0.00007   0.00014   0.00008   1.93956
    A3        1.95212   0.00000  -0.00003   0.00012   0.00009   1.95221
    A4        1.88628  -0.00001  -0.00002   0.00001  -0.00001   1.88628
    A5        1.87848  -0.00001   0.00001  -0.00016  -0.00016   1.87832
    A6        1.88958  -0.00001   0.00001  -0.00004  -0.00002   1.88956
    A7        1.96464   0.00000  -0.00007   0.00007  -0.00001   1.96463
    A8        1.90987   0.00001  -0.00005   0.00012   0.00007   1.90995
    A9        1.91381  -0.00001   0.00003  -0.00003   0.00001   1.91381
   A10        1.89450   0.00000   0.00002  -0.00016  -0.00013   1.89437
   A11        1.91973   0.00000   0.00009   0.00000   0.00009   1.91982
   A12        1.85812   0.00000  -0.00002  -0.00001  -0.00003   1.85808
   A13        2.29877   0.00001   0.00011  -0.00007   0.00004   2.29881
   A14        2.15166  -0.00001  -0.00001  -0.00001  -0.00002   2.15164
   A15        1.83090   0.00001  -0.00007   0.00006   0.00000   1.83090
   A16        1.91470   0.00000   0.00000  -0.00001   0.00000   1.91470
   A17        2.23363  -0.00001   0.00001  -0.00002   0.00000   2.23363
   A18        2.13482   0.00001  -0.00002   0.00002   0.00000   2.13482
   A19        1.91257   0.00000   0.00009  -0.00009   0.00000   1.91257
   A20        2.18352   0.00000  -0.00005   0.00008   0.00003   2.18355
   A21        2.18706   0.00000  -0.00004   0.00002  -0.00002   2.18704
   A22        1.91016   0.00002  -0.00010   0.00017   0.00007   1.91023
   A23        2.17615  -0.00001   0.00003  -0.00006  -0.00004   2.17611
   A24        2.19687  -0.00001   0.00008  -0.00011  -0.00003   2.19684
   A25        1.85640  -0.00003   0.00006  -0.00014  -0.00007   1.85633
   A26        2.21098   0.00000   0.00010  -0.00016  -0.00006   2.21092
   A27        2.21404   0.00003  -0.00015   0.00022   0.00007   2.21410
   A28        1.93896   0.00001  -0.00002   0.00006   0.00004   1.93900
   A29        1.91638   0.00000  -0.00007   0.00004  -0.00003   1.91635
   A30        1.94991  -0.00001   0.00007  -0.00002   0.00005   1.94996
   A31        1.88572   0.00000  -0.00002   0.00009   0.00007   1.88579
   A32        1.88996   0.00000   0.00002  -0.00006  -0.00004   1.88992
   A33        1.88080   0.00000   0.00003  -0.00011  -0.00009   1.88071
   A34        1.96451   0.00006  -0.00015   0.00036   0.00021   1.96472
   A35        1.90865  -0.00001   0.00002  -0.00004  -0.00003   1.90862
   A36        1.91477  -0.00002   0.00011  -0.00011   0.00000   1.91478
   A37        1.89761  -0.00002  -0.00008  -0.00018  -0.00026   1.89735
   A38        1.91843  -0.00003   0.00007  -0.00006   0.00001   1.91844
   A39        1.85663   0.00001   0.00005   0.00000   0.00005   1.85668
   A40        2.29572   0.00003   0.00002  -0.00002   0.00000   2.29571
   A41        2.15548  -0.00004  -0.00007   0.00008   0.00002   2.15550
   A42        1.82973   0.00001   0.00007  -0.00002   0.00005   1.82978
   A43        1.91491   0.00000  -0.00008   0.00008   0.00001   1.91491
   A44        2.23728   0.00000   0.00005  -0.00014  -0.00009   2.23719
   A45        2.13082   0.00000   0.00003   0.00005   0.00008   2.13090
   A46        1.91476  -0.00002  -0.00006  -0.00003  -0.00009   1.91467
   A47        2.18163   0.00001   0.00005   0.00005   0.00010   2.18173
   A48        2.18680   0.00001   0.00001  -0.00002  -0.00001   2.18679
   A49        1.90756   0.00004  -0.00002   0.00015   0.00013   1.90769
   A50        2.17575  -0.00002  -0.00004  -0.00003  -0.00007   2.17569
   A51        2.19987  -0.00002   0.00005  -0.00012  -0.00007   2.19981
   A52        1.85782  -0.00003   0.00009  -0.00019  -0.00010   1.85772
   A53        2.19467   0.00009  -0.00003   0.00015   0.00011   2.19478
   A54        2.22942  -0.00006  -0.00002   0.00002   0.00001   2.22943
   A55        1.94656   0.00001   0.00006  -0.00006   0.00001   1.94656
   A56        1.94630  -0.00001   0.00009  -0.00013  -0.00005   1.94626
   A57        1.91649   0.00001  -0.00024   0.00030   0.00006   1.91655
   A58        1.89848   0.00000   0.00005  -0.00007  -0.00002   1.89847
   A59        1.87674  -0.00001   0.00007  -0.00013  -0.00006   1.87668
   A60        1.87663   0.00001  -0.00004   0.00009   0.00005   1.87668
   A61        1.97298  -0.00002  -0.00014   0.00006  -0.00008   1.97290
   A62        1.90961   0.00002   0.00015  -0.00015   0.00000   1.90961
   A63        1.90972   0.00000   0.00002   0.00004   0.00006   1.90978
   A64        1.90616  -0.00001   0.00000  -0.00009  -0.00009   1.90607
   A65        1.90618   0.00002  -0.00011   0.00023   0.00012   1.90631
   A66        1.85549  -0.00001   0.00010  -0.00010   0.00000   1.85550
   A67        2.30038  -0.00001  -0.00009   0.00009   0.00000   2.30037
   A68        2.15075   0.00001   0.00001   0.00003   0.00004   2.15079
   A69        1.83205  -0.00001   0.00009  -0.00012  -0.00003   1.83202
   A70        1.91234  -0.00003  -0.00008   0.00009   0.00001   1.91235
   A71        2.23926   0.00003  -0.00009   0.00016   0.00007   2.23933
   A72        2.13159   0.00000   0.00017  -0.00025  -0.00008   2.13151
   A73        1.91232   0.00002   0.00000   0.00003   0.00003   1.91235
   A74        2.18596  -0.00001   0.00002  -0.00008  -0.00006   2.18589
   A75        2.18490   0.00000  -0.00002   0.00006   0.00004   2.18493
   A76        1.91065   0.00001  -0.00009   0.00009   0.00000   1.91065
   A77        2.17473  -0.00001   0.00008  -0.00006   0.00002   2.17475
   A78        2.19776   0.00000   0.00001  -0.00002  -0.00002   2.19774
   A79        1.85743   0.00001   0.00008  -0.00009  -0.00001   1.85741
   A80        2.17412  -0.00009   0.00011   0.00061   0.00072   2.17484
   A81        2.25142   0.00008  -0.00018  -0.00050  -0.00068   2.25074
   A82        1.94076  -0.00005  -0.00003  -0.00003  -0.00007   1.94070
   A83        2.14979   0.00004  -0.00040   0.00031  -0.00008   2.14971
   A84        2.18807   0.00001   0.00031  -0.00031   0.00000   2.18807
   A85        1.89754  -0.00009   0.00090  -0.00202  -0.00113   1.89641
   A86        1.86617   0.00004  -0.00058   0.00194   0.00137   1.86754
   A87        1.71351   0.00000  -0.00147   0.00235   0.00088   1.71439
   A88        1.79093   0.00009  -0.00037  -0.00018  -0.00054   1.79039
   A89        1.94608  -0.00005  -0.00009  -0.00056  -0.00067   1.94541
   A90        2.23179  -0.00002   0.00163  -0.00160   0.00002   2.23181
    D1        3.12650   0.00001  -0.00009  -0.00006  -0.00014   3.12636
    D2        1.01841   0.00000  -0.00004   0.00001  -0.00002   1.01839
    D3       -1.01360   0.00000   0.00000  -0.00003  -0.00003  -1.01363
    D4        1.04106   0.00000  -0.00009  -0.00011  -0.00019   1.04087
    D5       -1.06703   0.00000  -0.00003  -0.00004  -0.00007  -1.06711
    D6       -3.09905   0.00000   0.00001  -0.00009  -0.00008  -3.09913
    D7       -1.07296   0.00000  -0.00004  -0.00024  -0.00028  -1.07324
    D8        3.10213  -0.00001   0.00002  -0.00017  -0.00016   3.10197
    D9        1.07012   0.00000   0.00006  -0.00022  -0.00016   1.06995
   D10       -1.73847  -0.00004   0.00117  -0.00755  -0.00639  -1.74485
   D11        1.32731  -0.00002   0.00181  -0.00773  -0.00592   1.32139
   D12        0.37841  -0.00002   0.00107  -0.00746  -0.00639   0.37203
   D13       -2.83899   0.00000   0.00172  -0.00764  -0.00592  -2.84491
   D14        2.40496  -0.00003   0.00111  -0.00756  -0.00645   2.39851
   D15       -0.81244  -0.00001   0.00176  -0.00774  -0.00598  -0.81843
   D16        3.06874  -0.00003  -0.00011  -0.00092  -0.00103   3.06771
   D17       -0.06468  -0.00002   0.00007  -0.00047  -0.00041  -0.06509
   D18       -0.00728  -0.00004  -0.00067  -0.00076  -0.00144  -0.00872
   D19       -3.14070  -0.00003  -0.00049  -0.00032  -0.00081  -3.14151
   D20       -3.07984   0.00004   0.00011   0.00104   0.00115  -3.07868
   D21        0.06955   0.00000   0.00013  -0.00023  -0.00009   0.06945
   D22        0.00321   0.00005   0.00062   0.00089   0.00152   0.00473
   D23       -3.13059   0.00001   0.00064  -0.00037   0.00027  -3.13032
   D24        0.00875   0.00002   0.00049   0.00036   0.00085   0.00960
   D25       -3.07220   0.00000   0.00037   0.00162   0.00200  -3.07020
   D26       -3.14046   0.00001   0.00032  -0.00005   0.00027  -3.14020
   D27        0.06177   0.00000   0.00021   0.00120   0.00141   0.06318
   D28        0.00221  -0.00004  -0.00034  -0.00070  -0.00104   0.00117
   D29        3.14106  -0.00003  -0.00008  -0.00086  -0.00094   3.14012
   D30        3.13599   0.00000  -0.00036   0.00056   0.00021   3.13620
   D31       -0.00834   0.00001  -0.00010   0.00041   0.00031  -0.00803
   D32       -0.00659   0.00002  -0.00009   0.00021   0.00012  -0.00647
   D33        3.07421   0.00003   0.00005  -0.00107  -0.00103   3.07318
   D34        3.13778   0.00001  -0.00035   0.00037   0.00002   3.13780
   D35       -0.06459   0.00002  -0.00022  -0.00091  -0.00114  -0.06573
   D36        1.03307  -0.00005   0.00061  -0.00253  -0.00192   1.03115
   D37        2.95515   0.00003   0.00032  -0.00272  -0.00240   2.95275
   D38       -0.99297   0.00003   0.00109  -0.00230  -0.00121  -0.99419
   D39       -2.03578  -0.00006   0.00046  -0.00101  -0.00054  -2.03633
   D40       -0.11370   0.00002   0.00017  -0.00119  -0.00103  -0.11472
   D41        2.22136   0.00002   0.00094  -0.00078   0.00017   2.22153
   D42       -1.05172   0.00000   0.00007  -0.00009  -0.00001  -1.05173
   D43        1.05939   0.00001  -0.00012  -0.00010  -0.00022   1.05916
   D44        3.08946   0.00000   0.00001  -0.00019  -0.00018   3.08928
   D45       -3.13659  -0.00001   0.00016  -0.00026  -0.00010  -3.13669
   D46       -1.02549   0.00000  -0.00003  -0.00028  -0.00031  -1.02580
   D47        1.00459   0.00000   0.00010  -0.00036  -0.00026   1.00432
   D48        1.06090  -0.00001   0.00013  -0.00013   0.00000   1.06090
   D49       -3.11118   0.00000  -0.00007  -0.00015  -0.00021  -3.11140
   D50       -1.08111   0.00000   0.00006  -0.00023  -0.00016  -1.08127
   D51        1.53464   0.00004  -0.00136   0.00806   0.00670   1.54133
   D52       -1.52333   0.00001  -0.00193   0.00734   0.00541  -1.51792
   D53       -0.58277   0.00003  -0.00122   0.00800   0.00678  -0.57599
   D54        2.64244  -0.00001  -0.00180   0.00729   0.00549   2.64793
   D55       -2.60859   0.00004  -0.00127   0.00813   0.00686  -2.60174
   D56        0.61662   0.00001  -0.00185   0.00742   0.00557   0.62219
   D57       -3.06945   0.00003   0.00057  -0.00037   0.00020  -3.06925
   D58        0.05193  -0.00001   0.00047  -0.00049  -0.00003   0.05191
   D59        0.00002   0.00006   0.00106   0.00025   0.00131   0.00134
   D60        3.12141   0.00002   0.00096   0.00013   0.00109   3.12250
   D61        3.07760  -0.00002  -0.00036   0.00038   0.00001   3.07761
   D62       -0.06585   0.00000  -0.00053   0.00060   0.00007  -0.06578
   D63        0.00073  -0.00005  -0.00081  -0.00018  -0.00098  -0.00025
   D64        3.14047  -0.00002  -0.00098   0.00005  -0.00093   3.13954
   D65       -0.00076  -0.00006  -0.00095  -0.00023  -0.00118  -0.00194
   D66        3.09002  -0.00004  -0.00023  -0.00058  -0.00082   3.08920
   D67       -3.12361  -0.00002  -0.00085  -0.00012  -0.00096  -3.12457
   D68       -0.03283   0.00000  -0.00013  -0.00047  -0.00060  -0.03343
   D69       -0.00125   0.00001   0.00024   0.00004   0.00028  -0.00097
   D70        3.14005   0.00002  -0.00030   0.00036   0.00006   3.14011
   D71       -3.14098  -0.00001   0.00041  -0.00019   0.00022  -3.14076
   D72        0.00032   0.00000  -0.00013   0.00013   0.00000   0.00032
   D73        0.00122   0.00002   0.00042   0.00012   0.00053   0.00175
   D74       -3.08823   0.00000  -0.00031   0.00047   0.00016  -3.08807
   D75       -3.14008   0.00001   0.00097  -0.00021   0.00076  -3.13932
   D76        0.05366  -0.00001   0.00024   0.00014   0.00038   0.05404
   D77       -0.67976   0.00005  -0.00265   0.00061  -0.00204  -0.68180
   D78       -2.65204  -0.00001  -0.00217  -0.00071  -0.00289  -2.65493
   D79        1.19040  -0.00002  -0.00396   0.00206  -0.00190   1.18850
   D80        2.40020   0.00007  -0.00178   0.00018  -0.00160   2.39860
   D81        0.42792   0.00002  -0.00131  -0.00114  -0.00245   0.42546
   D82       -2.01282   0.00000  -0.00309   0.00163  -0.00146  -2.01429
   D83       -1.05882  -0.00001   0.00109  -0.00182  -0.00073  -1.05955
   D84        3.09602   0.00001   0.00109  -0.00164  -0.00055   3.09547
   D85        1.06964   0.00000   0.00087  -0.00145  -0.00059   1.06905
   D86        1.06755  -0.00001   0.00127  -0.00204  -0.00078   1.06677
   D87       -1.06080   0.00000   0.00126  -0.00186  -0.00060  -1.06140
   D88       -3.08718  -0.00001   0.00104  -0.00167  -0.00063  -3.08782
   D89       -3.13738  -0.00001   0.00112  -0.00182  -0.00070  -3.13808
   D90        1.01746   0.00001   0.00111  -0.00164  -0.00053   1.01693
   D91       -1.00892   0.00000   0.00089  -0.00145  -0.00056  -1.00948
   D92        0.01035  -0.00002  -0.00188   0.00080  -0.00108   0.00926
   D93       -3.13259   0.00001  -0.00101   0.00142   0.00042  -3.13217
   D94        2.14063  -0.00002  -0.00179   0.00058  -0.00121   2.13942
   D95       -1.00231   0.00001  -0.00091   0.00121   0.00030  -1.00202
   D96       -2.12009  -0.00002  -0.00173   0.00054  -0.00119  -2.12128
   D97        1.02016   0.00001  -0.00085   0.00116   0.00031   1.02047
   D98        3.14114  -0.00006  -0.00102  -0.00020  -0.00122   3.13992
   D99       -0.00144   0.00002  -0.00015   0.00048   0.00033  -0.00111
   D100       0.00071  -0.00009  -0.00178  -0.00075  -0.00252  -0.00181
   D101       3.14132  -0.00001  -0.00091  -0.00006  -0.00097   3.14035
   D102      -3.14084   0.00004   0.00056  -0.00029   0.00027  -3.14057
   D103       0.00638   0.00001  -0.00008  -0.00012  -0.00020   0.00618
   D104      -0.00028   0.00006   0.00124   0.00019   0.00143   0.00115
   D105      -3.13626   0.00003   0.00060   0.00037   0.00096  -3.13529
   D106      -0.00089   0.00009   0.00169   0.00104   0.00272   0.00184
   D107      -3.12169   0.00005   0.00130   0.00018   0.00148  -3.12021
   D108      -3.14157   0.00001   0.00089   0.00040   0.00129  -3.14028
   D109       0.02082  -0.00003   0.00050  -0.00046   0.00004   0.02086
   D110      -0.00027  -0.00001  -0.00022   0.00046   0.00024  -0.00002
   D111      -3.13173  -0.00003  -0.00051   0.00028  -0.00023  -3.13196
   D112       3.13571   0.00002   0.00043   0.00029   0.00071   3.13642
   D113       0.00425   0.00000   0.00013   0.00010   0.00024   0.00449
   D114       0.00070  -0.00005  -0.00088  -0.00090  -0.00178  -0.00109
   D115       3.12026  -0.00001  -0.00047   0.00002  -0.00044   3.11982
   D116       3.13199  -0.00003  -0.00058  -0.00072  -0.00130   3.13069
   D117      -0.03163   0.00002  -0.00017   0.00021   0.00004  -0.03159
   D118      -1.05857   0.00004   0.00036   0.00043   0.00080  -1.05776
   D119       0.93673  -0.00001   0.00099  -0.00115  -0.00016   0.93657
   D120      -3.06829   0.00001   0.00194  -0.00380  -0.00186  -3.07015
   D121       2.10868  -0.00001  -0.00012  -0.00064  -0.00075   2.10793
   D122      -2.17920  -0.00006   0.00050  -0.00222  -0.00172  -2.18092
   D123       0.09897  -0.00004   0.00146  -0.00487  -0.00342   0.09555
   D124      -0.49818  -0.00005   0.00251  -0.00222   0.00030  -0.49788
   D125      -2.48609   0.00007   0.00226  -0.00092   0.00135  -2.48473
   D126       1.57817   0.00000   0.00128   0.00182   0.00309   1.58126
   D127       2.75503  -0.00003   0.00402  -0.00190   0.00212   2.75716
   D128       0.76713   0.00009   0.00377  -0.00061   0.00318   0.77030
   D129      -1.45180   0.00002   0.00279   0.00214   0.00491  -1.44689
         Item               Value     Threshold  Converged?
 Maximum Force            0.000197     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.026523     0.001800     NO 
 RMS     Displacement     0.004856     0.001200     NO 
 Predicted change in Energy=-2.714207D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.247118   -3.163614    1.615975
      3          6           0       -2.006058   -2.654502    0.938849
      4          6           0       -1.805207   -1.621304    0.040949
      5          7           0       -0.722740   -3.154883    1.206140
      6          6           0        0.203406   -2.441632    0.498714
      7          7           0       -0.422831   -1.484408   -0.227297
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.128342    4.406945    1.161629
     10          6           0       -1.136643    3.557513    0.416419
     11          6           0       -1.219618    2.266869   -0.072418
     12          7           0        0.183775    3.956999    0.154649
     13          6           0        0.856595    2.944283   -0.463991
     14          7           0        0.025398    1.883689   -0.620627
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.704754   -0.008032    0.996644
     17          6           0        4.573728   -0.101984    0.007700
     18          6           0        3.204154    0.031360    0.157021
     19          7           0        4.765414   -0.367408   -1.357083
     20          6           0        3.555231   -0.389237   -1.993910
     21          7           0        2.569861   -0.147641   -1.098451
     22          1           0       -4.308690   -3.032932    3.519072
     23          1           0       -3.422568   -1.553031    3.106250
     24          1           0       -2.550070   -2.980626    3.706426
     25          1           0       -4.117887   -2.843891    1.033317
     26          1           0       -3.254731   -4.261993    1.609780
     27          1           0       -2.546338   -0.980847   -0.410485
     28          1           0       -0.516653   -3.931440    1.825370
     29          1           0        1.265890   -2.620709    0.524619
     30          1           0       -2.250542    3.167184    2.975731
     31          1           0       -2.788546    4.842586    3.196685
     32          1           0       -1.058332    4.480445    3.092852
     33          1           0       -3.137022    4.154326    0.816342
     34          1           0       -1.973072    5.465903    0.915954
     35          1           0       -2.065513    1.599411   -0.050866
     36          1           0        0.575170    4.863179    0.389671
     37          1           0        1.887526    2.993342   -0.774710
     38          1           0        4.690527    1.234643    2.498269
     39          1           0        4.572227   -0.517823    2.808836
     40          1           0        6.088274    0.340437    3.107473
     41          1           0        6.276783   -0.947124    0.982408
     42          1           0        6.400028    0.782015    0.677576
     43          1           0        2.647068    0.238519    1.056438
     44          1           0        5.663491   -0.523996   -1.802608
     45          1           0        3.420556   -0.580456   -3.046332
     46          8           0       -0.604375   -0.378216   -3.259476
     47          1           0       -0.966835   -1.255461   -3.499330
     48          1           0       -0.721660    0.263918   -3.987696
     49         42           0        0.486656   -0.006892   -1.421332
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554268   0.000000
     3  C    2.542854   1.502640   0.000000
     4  C    3.571867   2.634110   1.383497   0.000000
     5  N    3.291811   2.557445   1.403115   2.209359   0.000000
     6  C    4.422130   3.698060   2.262910   2.217433   1.366355
     7  N    4.586368   3.767491   2.288149   1.414800   2.221525
     8  C    6.996060   7.547660   7.085639   6.412376   7.629154
     9  C    7.417244   7.666254   7.066018   6.140043   7.691485
    10  C    7.115765   7.146089   6.294279   5.235275   6.771354
    11  C    6.225290   6.037514   5.085375   3.933656   5.592584
    12  N    8.055534   8.038011   7.008729   5.923380   7.246121
    13  C    7.860658   7.646772   6.442758   5.308930   6.517934
    14  N    6.769544   6.417712   5.210946   4.009211   5.411469
    15  C    9.117421   9.183183   7.947320   7.667683   6.978625
    16  C    9.690326   9.511955   8.152531   7.740511   7.159556
    17  C    8.900850   8.551361   7.118706   6.557458   6.229689
    18  C    7.688025   7.345429   5.913664   5.276217   5.164619
    19  N    9.553476   8.992137   7.506993   6.833726   6.667831
    20  C    8.885992   8.185377   6.682846   5.864549   6.015825
    21  N    7.689483   7.092351   5.601247   4.755116   5.019548
    22  H    1.095075   2.183069   3.478919   4.511925   4.268907
    23  H    1.096192   2.201290   2.813781   3.466495   3.669526
    24  H    1.097253   2.211186   2.839329   3.979736   3.101763
    25  H    2.179117   1.095423   2.122408   2.797857   3.413738
    26  H    2.184189   1.098423   2.143213   3.396409   2.792776
    27  H    3.954287   3.059756   2.216693   1.078542   3.265795
    28  H    3.381338   2.844089   2.152862   3.190808   1.014376
    29  H    5.304048   4.674724   3.298237   3.265636   2.168977
    30  H    5.925630   6.551420   6.172575   5.633905   6.740487
    31  H    7.515333   8.173626   7.868699   7.259993   8.496431
    32  H    7.498437   8.087248   7.513014   6.863182   7.872137
    33  H    7.172160   7.362321   6.903204   5.977697   7.707479
    34  H    8.514339   8.751102   8.120504   7.142991   8.715819
    35  H    5.436626   5.182756   4.367934   3.232521   5.097687
    36  H    8.905727   8.974581   7.967424   6.916380   8.163363
    37  H    8.628104   8.365886   7.070673   5.966283   6.966917
    38  H    8.978354   9.117528   7.899461   7.509288   7.088088
    39  H    8.241016   8.340581   7.164920   7.039214   6.128572
    40  H    9.932795  10.082285   8.898920   8.692469   7.888107
    41  H   10.030485   9.798925   8.457097   8.164522   7.342859
    42  H   10.641844  10.464989   9.085163   8.573629   8.155511
    43  H    6.984772   6.828544   5.480417   4.930812   4.784683
    44  H   10.496291   9.902184   8.418825   7.770729   7.533796
    45  H    9.384091   8.536258   7.044961   6.158187   6.471328
    46  O    7.281231   6.205849   4.977161   3.725597   5.259812
    47  H    7.142563   5.916680   4.768096   3.656541   5.080240
    48  H    8.090912   7.037546   5.868365   4.578004   6.218050
    49  Mo   6.494948   5.755971   4.335195   3.161839   4.275055
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354822   0.000000
     8  C    7.357490   6.604300   0.000000
     9  C    7.264951   6.288556   1.553940   0.000000
    10  C    6.147540   5.132726   2.543313   1.503443   0.000000
    11  C    4.951885   3.838091   3.484644   2.632219   1.382610
    12  N    6.407904   5.488421   3.393721   2.561707   1.404142
    13  C    5.510130   4.615871   4.476421   3.700253   2.263663
    14  N    4.471355   3.420482   4.552622   3.765880   2.286370
    15  C    6.032276   6.489840   8.270319   8.529566   7.437251
    16  C    6.036156   6.420671   8.986506   8.993145   7.736568
    17  C    4.981442   5.189598   8.345856   8.159641   6.794653
    18  C    3.903451   3.949718   7.175156   6.970689   5.598533
    19  N    5.343997   5.426048   9.154219   8.755697   7.306476
    20  C    4.654055   4.488351   8.634353   8.078601   6.587883
    21  N    3.662436   3.391468   7.396989   6.922812   5.455380
    22  H    5.461796   5.615435   7.630714   8.103285   7.944955
    23  H    4.553739   4.485050   5.937559   6.401397   6.211144
    24  H    4.261639   4.715718   7.276617   7.824963   7.454474
    25  H    4.372778   4.134100   7.537161   7.519932   7.088466
    26  H    4.062868   4.371440   8.625554   8.753290   8.188717
    27  H    3.243705   2.190072   6.071140   5.628016   4.823663
    28  H    2.120856   3.195342   8.328485   8.518612   7.645518
    29  H    1.077781   2.169870   7.895689   7.830358   6.629804
    30  H    6.604263   5.936096   1.096282   2.200661   2.818369
    31  H    8.324101   7.573052   1.095201   2.183371   3.479954
    32  H    7.499112   6.856146   1.096956   2.209060   2.832177
    33  H    7.400406   6.344395   2.178030   1.095661   2.125474
    34  H    8.212202   7.212288   2.184379   1.098115   2.142686
    35  H    4.666911   3.498496   3.791903   3.058813   2.217052
    36  H    7.315077   6.455115   3.555257   2.848341   2.153086
    37  H    5.830678   5.068299   5.387717   4.677059   3.298890
    38  H    6.135753   6.400654   7.366536   7.638526   6.609518
    39  H    5.303235   5.924778   8.133329   8.477280   7.411020
    40  H    7.012646   7.539578   9.016328   9.372064   8.354087
    41  H    6.273231   6.829121   9.939912   9.967161   8.693157
    42  H    6.987275   7.246162   9.336453   9.279414   8.035733
    43  H    3.669570   3.747097   6.363116   6.339668   5.073640
    44  H    6.227836   6.359820  10.105067   9.685740   8.235570
    45  H    5.136280   4.851361   9.265274   8.565709   7.062683
    46  O    4.362819   3.232759   7.657633   6.690771   5.411606
    47  H    4.331377   3.324839   8.334218   7.425394   6.206984
    48  H    5.320115   4.157709   7.877027   6.757142   5.515089
    49  Mo   3.113642   2.106167   6.416749   5.743854   4.326362
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208531   0.000000
    13  C    2.218757   1.364183   0.000000
    14  N    1.413303   2.219177   1.356570   0.000000
    15  C    7.196727   6.645006   5.882587   6.242251   0.000000
    16  C    7.366479   6.849208   5.861252   6.200747   1.543237
    17  C    6.259453   5.980688   4.829008   5.002500   2.542821
    18  C    4.961846   4.953114   3.792336   3.760367   3.056680
    19  N    6.664112   6.478985   5.200363   5.298827   3.874892
    20  C    5.791910   5.905319   4.553641   4.417219   4.781242
    21  N    4.608986   4.910370   3.591353   3.290731   4.441786
    22  H    7.108380   8.964414   8.847150   7.752071  10.152264
    23  H    5.435858   7.216514   7.161263   6.130997   8.866590
    24  H    6.601967   8.259520   8.006391   7.001285   8.527639
    25  H    5.978501   8.094964   7.777555   6.500181   9.951954
    26  H    7.042550   9.027323   8.551839   7.314600   9.656103
    27  H    3.524504   5.670556   5.195138   3.855328   8.372977
    28  H    6.520337   8.093786   7.375808   6.331860   7.147696
    29  H    5.515671   6.676383   5.666922   4.810407   5.267834
    30  H    3.341345   3.808964   4.640654   4.445340   8.033562
    31  H    4.447796   4.344300   5.503740   5.589743   9.254379
    32  H    3.865859   3.232625   4.321790   4.659135   7.588164
    33  H    2.833518   3.391823   4.364909   4.149888   9.358734
    34  H    3.431966   2.740140   4.033588   4.380322   9.002375
    35  H    1.077730   3.264927   3.243157   2.185715   7.816585
    36  H    3.189924   1.014686   2.118985   3.193792   6.843318
    37  H    3.267311   2.166820   1.077855   2.173153   5.368385
    38  H    6.527154   5.763210   5.137790   5.649089   1.097067
    39  H    7.042841   6.806413   6.041813   6.180788   1.096987
    40  H    8.199276   7.527403   6.848783   7.282776   1.094418
    41  H    8.224259   7.865135   6.827412   7.047201   2.172323
    42  H    7.799121   6.999699   6.058732   6.598100   2.172475
    43  H    4.509965   4.550619   3.583108   3.520269   2.925314
    44  H    7.626250   7.344213   6.076768   6.243567   4.335660
    45  H    6.203438   6.427405   5.066179   4.845942   5.835383
    46  O    4.187164   5.574183   4.581285   3.532188   8.177135
    47  H    4.920816   6.468787   5.493272   4.373296   8.714180
    48  H    4.425966   5.622960   4.700186   3.810368   8.754390
    49  Mo   3.146574   4.276433   3.124547   2.104325   6.117531
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505342   0.000000
    18  C    2.638090   1.384128   0.000000
    19  N    2.559597   1.403505   2.211121   0.000000
    20  C    3.702591   2.264133   2.219608   1.367688   0.000000
    21  N    3.773125   2.289354   1.417949   2.221631   1.353208
    22  H   10.760192   9.990873   8.782716  10.640549   9.961092
    23  H    9.494497   8.697546   7.424398   9.400537   8.720993
    24  H    9.182666   8.527348   7.401448   9.272775   8.745504
    25  H   10.223880   9.171375   7.915002   9.526805   8.606170
    26  H    9.937027   9.008724   7.890538   9.396425   8.623248
    27  H    8.426559   7.186280   5.866412   7.398248   6.331380
    28  H    7.401745   6.624246   5.686086   7.122539   6.611682
    29  H    5.172273   4.189627   3.305369   4.567805   4.069833
    30  H    8.791218   8.128181   6.894362   8.971636   8.429262
    31  H   10.025210   9.424515   8.264377  10.244177   9.724082
    32  H    8.383308   7.889038   6.825120   8.787469   8.418665
    33  H    9.774188   8.844532   7.592369   9.360467   8.563161
    34  H    9.429714   8.642158   7.544132   9.197903   8.562250
    35  H    8.003637   6.854028   5.501945   7.227457   6.270797
    36  H    7.099982   6.386487   5.505648   6.925917   6.492310
    37  H    5.168866   4.172397   3.372681   4.462739   3.963525
    38  H    2.197221   2.828983   3.023018   4.175633   4.909741
    39  H    2.196940   2.831834   3.034032   4.173107   4.910925
    40  H    2.173503   3.478243   4.137492   4.709910   5.742198
    41  H    1.099687   2.136519   3.328624   2.844912   4.071432
    42  H    1.099720   2.136716   3.323863   2.851836   4.074498
    43  H    3.068193   2.219868   1.078059   3.267969   3.243988
    44  H    2.846705   2.154737   3.193259   1.014670   2.121207
    45  H    4.678769   3.299372   3.268427   2.169700   1.078097
    46  O    7.619495   6.128907   5.132748   5.696829   4.347884
    47  H    8.141250   6.657898   5.694029   6.183570   4.844142
    48  H    8.137346   6.643660   5.713561   6.117735   4.763779
    49  Mo   5.751100   4.330743   3.142842   4.294400   3.144866
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.772735   0.000000
    23  H    7.454115   1.773624   0.000000
    24  H    7.571416   1.769345   1.777496   0.000000
    25  H    7.519319   2.500224   2.539063   3.101977   0.000000
    26  H    7.628124   2.503361   3.099366   2.556243   1.757374
    27  H    5.229055   4.770572   3.669141   4.576908   2.832890
    28  H    5.691435   4.249175   3.967597   2.928687   3.844346
    29  H    3.232764   6.341342   5.457691   4.981464   5.412359
    30  H    7.129046   6.555352   4.865296   6.198322   6.587334
    31  H    8.488998   8.027363   6.427602   7.843427   8.095013
    32  H    7.221495   8.197398   6.480171   7.633435   8.200516
    33  H    7.398774   7.767512   6.156227   7.720404   7.069951
    34  H    7.497196   9.190296   7.494256   8.914231   8.582930
    35  H    5.063231   6.263777   4.663354   5.943802   5.013045
    36  H    5.594784   9.797643   8.033022   9.071563   9.046435
    37  H    3.230505   9.651199   7.995527   8.686837   8.567802
    38  H    4.398219  10.012000   8.600178   8.464891   9.816755
    39  H    4.406064   9.257478   8.067023   7.589347   9.169577
    40  H    5.505202  10.938277   9.697491   9.274114  10.890720
    41  H    4.325554  11.083208   9.947624   9.458792  10.566432
    42  H    4.323044  11.717703  10.384329  10.170332  11.131050
    43  H    2.190577   8.071526   6.652207   6.663000   7.434137
    44  H    3.195001  11.578404  10.378452  10.190539  10.445082
    45  H    2.169159  10.433619   9.253567   9.327858   8.865370
    46  O    3.846943   8.168120   7.060090   7.686486   6.070617
    47  H    4.415846   7.974044   7.053571   7.576659   5.744313
    48  H    4.399003   8.949166   7.805145   8.548080   6.812005
    49  Mo   2.112771   7.520629   6.178315   6.660233   5.939333
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.917807   0.000000
    28  H    2.766372   4.221927   0.000000
    29  H    4.930254   4.254015   2.566598   0.000000
    30  H    7.620164   5.362846   7.397308   7.202287   0.000000
    31  H    9.253591   6.854393   9.166544   8.903884   1.773482
    32  H    9.135311   6.656819   8.524068   7.900900   1.777564
    33  H    8.454456   5.312628   8.559444   8.085285   2.534415
    34  H    9.836464   6.606713   9.552918   8.719938   3.098997
    35  H    6.207097   2.649198   6.042312   5.407295   3.413567
    36  H    9.971237   6.673582   8.977674   7.516906   4.189123
    37  H    9.206981   5.965399   7.777731   5.795883   5.587453
    38  H    9.702038   8.108110   7.365862   5.521519   7.220880
    39  H    8.758871   7.826390   6.206181   4.535597   7.756114
    40  H   10.522223   9.416917   7.969804   6.220523   8.805890
    41  H   10.110970   8.932455   7.467764   5.302783   9.675543
    42  H   10.932767   9.183083   8.448346   6.161274   9.262986
    43  H    7.442582   5.532647   5.290457   3.219575   6.020577
    44  H   10.254350   8.339545   7.935180   5.399175   9.954358
    45  H    8.932668   6.535428   7.103815   4.642942   9.081376
    46  O    6.768883   3.500162   6.203931   4.779754   7.359181
    47  H    6.354268   3.480116   5.976284   4.800118   7.945698
    48  H    7.630994   4.204204   7.171806   5.712479   7.697776
    49  Mo   6.425847   3.342073   5.191318   3.350518   6.074633
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770754   0.000000
    33  H    2.502233   3.099968   0.000000
    34  H    2.501052   2.558664   1.756399   0.000000
    35  H    4.646241   4.381522   2.903063   3.986609   0.000000
    36  H    4.381135   3.181509   3.803273   2.670915   4.221310
    37  H    6.407600   5.084053   5.396796   4.886320   4.253646
    38  H    8.333161   6.628585   8.521968   8.050518   7.230160
    39  H    9.114022   7.534358   9.232093   9.068017   7.531279
    40  H    9.953654   8.259168  10.242124   9.800942   8.834271
    41  H   10.981983   9.365703  10.708506  10.449471   8.783302
    42  H   10.356836   8.668280  10.116672   9.597106   8.536049
    43  H    7.438010   5.989233   6.989055   6.977893   5.028575
    44  H   11.190624   9.705301  10.305078  10.079017   8.204569
    45  H   10.341064   9.130320   8.963272   9.019390   6.619787
    46  O    8.585418   8.010290   6.600798   7.311722   4.042414
    47  H    9.238043   8.738756   7.252623   8.104566   4.609695
    48  H    8.766502   8.247824   6.636869   7.257580   4.368994
    49  Mo   7.454560   6.549888   5.954323   6.439306   3.312393
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564049   0.000000
    38  H    5.877807   4.654270   0.000000
    39  H    7.126290   5.690141   1.783700   0.000000
    40  H    7.631249   6.305199   1.767606   1.767538   0.000000
    41  H    8.162067   6.154699   3.094212   2.534886   2.491836
    42  H    7.118129   5.230849   2.538147   3.093979   2.489293
    43  H    5.111245   3.393974   2.692000   2.710939   4.007372
    44  H    7.727791   5.261764   4.747317   4.738809   5.003656
    45  H    7.038146   4.503608   5.970763   5.967685   6.770087
    46  O    6.494599   4.873504   7.986797   7.977538   9.265314
    47  H    7.412142   5.798556   8.612639   8.427234   9.796494
    48  H    6.480455   4.957911   8.503047   8.650388   9.834758
    49  Mo   5.196648   3.373716   5.880239   5.903157   7.211714
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760123   0.000000
    43  H    3.819170   3.810988   0.000000
    44  H    2.882964   2.898183   4.225444   0.000000
    45  H    4.952093   4.959946   4.254612   2.565306   0.000000
    46  O    8.103553   8.118385   5.438691   6.436603   4.035641
    47  H    8.523558   8.710253   6.003940   6.882959   4.462066
    48  H    8.668723   8.529456   6.065662   6.794525   4.330945
    49  Mo   6.339367   6.324219   3.296506   5.216549   3.402553
                   46         47         48         49
    46  O    0.000000
    47  H    0.979012   0.000000
    48  H    0.977955   1.614659   0.000000
    49  Mo   2.169564   2.826595   2.849490   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.664853   -2.468175    2.229476
      2          6           0       -4.249305   -3.041667    0.845939
      3          6           0       -2.858290   -2.636062    0.447834
      4          6           0       -2.395475   -1.649460   -0.404507
      5          7           0       -1.701898   -3.207212    1.000353
      6          6           0       -0.596686   -2.579089    0.499461
      7          7           0       -0.981772   -1.609866   -0.365326
      8          6           0       -2.804167    4.272669    2.020349
      9          6           0       -2.535401    4.422403    0.497170
     10          6           0       -1.466677    3.486463    0.005047
     11          6           0       -1.530652    2.187488   -0.464189
     12          7           0       -0.096465    3.792113    0.031692
     13          6           0        0.622919    2.717923   -0.403737
     14          7           0       -0.225831    1.707359   -0.717851
     15          6           0        4.060808   -0.116261    3.437245
     16          6           0        4.819639   -0.483322    2.144564
     17          6           0        3.927370   -0.539650    0.933474
     18          6           0        2.570796   -0.314651    0.775705
     19          7           0        4.392732   -0.863897   -0.350321
     20          6           0        3.351737   -0.831053   -1.236786
     21          7           0        2.214241   -0.496545   -0.584575
     22          1           0       -5.688104   -2.777983    2.466468
     23          1           0       -4.632759   -1.372453    2.228822
     24          1           0       -4.013199   -2.830796    3.034347
     25          1           0       -4.947943   -2.687801    0.080017
     26          1           0       -4.331654   -4.136907    0.860172
     27          1           0       -2.974205   -0.979362   -1.020375
     28          1           0       -1.690041   -3.973312    1.665115
     29          1           0        0.419595   -2.824153    0.761622
     30          1           0       -3.135497    3.256590    2.264561
     31          1           0       -3.591010    4.969385    2.328456
     32          1           0       -1.909137    4.494904    2.614358
     33          1           0       -3.459739    4.222405   -0.056069
     34          1           0       -2.257195    5.460223    0.270478
     35          1           0       -2.405206    1.576148   -0.615582
     36          1           0        0.296332    4.679267    0.328769
     37          1           0        1.697628    2.690716   -0.481404
     38          1           0        3.591584    0.872514    3.361680
     39          1           0        3.287073   -0.857092    3.673645
     40          1           0        4.757571   -0.086819    4.280694
     41          1           0        5.314401   -1.456715    2.275059
     42          1           0        5.620858    0.249510    1.970240
     43          1           0        1.846994   -0.041503    1.526513
     44          1           0        5.353175   -1.092470   -0.584540
     45          1           0        3.436513   -1.049759   -2.289057
     46          8           0       -0.421417   -0.600291   -3.384844
     47          1           0       -0.782982   -1.460588   -3.680859
     48          1           0       -0.332427    0.022327   -4.133727
     49         42           0        0.266264   -0.235308   -1.359779
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1878581      0.1495851      0.1178366
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.9375065045 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12999 LenP2D=   51065.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000589    0.000088    0.000148 Ang=   0.07 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92586748     A.U. after   13 cycles
            NFock= 13  Conv=0.93D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12999 LenP2D=   51065.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000019645    0.000007772    0.000014391
      3        6           0.000051601   -0.000019963   -0.000055202
      4        6          -0.000024037    0.000043404    0.000046515
      5        7          -0.000057276   -0.000010000    0.000055295
      6        6          -0.000011401    0.000030456   -0.000077993
      7        7           0.000011824   -0.000001614    0.000035182
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000011603   -0.000006581    0.000002533
     10        6           0.000005699   -0.000035834    0.000012918
     11        6           0.000000397    0.000031667   -0.000036148
     12        7           0.000004379    0.000001503    0.000014688
     13        6          -0.000016563    0.000017508   -0.000065835
     14        7          -0.000180164   -0.000009487    0.000069791
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001187   -0.000019026    0.000008677
     17        6           0.000044373   -0.000037417   -0.000024139
     18        6          -0.000070788    0.000020192    0.000058135
     19        7          -0.000023191    0.000001405    0.000004878
     20        6           0.000020144    0.000011298    0.000045244
     21        7           0.000029291   -0.000112453   -0.000167689
     22        1           0.000008083    0.000002283   -0.000001202
     23        1           0.000002077    0.000000085    0.000009718
     24        1           0.000003093   -0.000003701    0.000007227
     25        1           0.000000049    0.000000281    0.000003903
     26        1          -0.000009054   -0.000008601   -0.000008142
     27        1          -0.000006772   -0.000017742   -0.000001116
     28        1           0.000005436    0.000012585    0.000009523
     29        1           0.000003075    0.000007668    0.000012887
     30        1           0.000007189    0.000003252    0.000002946
     31        1           0.000010476   -0.000003559   -0.000009781
     32        1           0.000017925    0.000000871    0.000004247
     33        1           0.000007400   -0.000009180    0.000010265
     34        1           0.000002499    0.000008349   -0.000013787
     35        1           0.000015066    0.000006823    0.000013998
     36        1           0.000001037    0.000001306    0.000010589
     37        1           0.000012197   -0.000010405    0.000018498
     38        1          -0.000007849    0.000007584    0.000002354
     39        1          -0.000013252   -0.000004244   -0.000004767
     40        1          -0.000017104    0.000003202   -0.000010701
     41        1           0.000000944    0.000004907   -0.000001358
     42        1          -0.000004688   -0.000005510   -0.000003914
     43        1          -0.000004678    0.000059172   -0.000004565
     44        1          -0.000002706    0.000002094    0.000002111
     45        1           0.000008004    0.000028866   -0.000008871
     46        8          -0.000053795   -0.000058490   -0.000012391
     47        1          -0.000021804    0.000017592   -0.000037124
     48        1          -0.000008022    0.000006184   -0.000053731
     49       42           0.000288762    0.000030449    0.000128646
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000288762 RMS     0.000041437

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000135468 RMS     0.000023815
 Search for a local minimum.
 Step number  28 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
                                                     25   26   27   28
 DE= -1.22D-06 DEPred=-2.71D-06 R= 4.51D-01
 Trust test= 4.51D-01 RLast= 2.53D-02 DXMaxT set to 1.81D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00072   0.00135   0.00224   0.00230   0.00231
     Eigenvalues ---    0.00246   0.00318   0.00494   0.00547   0.00734
     Eigenvalues ---    0.00757   0.01006   0.01271   0.01393   0.01414
     Eigenvalues ---    0.01466   0.01582   0.01786   0.01851   0.01869
     Eigenvalues ---    0.01903   0.01906   0.02038   0.02148   0.02155
     Eigenvalues ---    0.02210   0.02265   0.02311   0.02563   0.03041
     Eigenvalues ---    0.03836   0.03995   0.04049   0.04153   0.04468
     Eigenvalues ---    0.04741   0.05253   0.05311   0.05331   0.05349
     Eigenvalues ---    0.05360   0.05373   0.05557   0.05560   0.05572
     Eigenvalues ---    0.05616   0.09392   0.09413   0.09456   0.09890
     Eigenvalues ---    0.11662   0.12509   0.12850   0.12923   0.13151
     Eigenvalues ---    0.14355   0.14588   0.15066   0.15756   0.15922
     Eigenvalues ---    0.15973   0.15983   0.15987   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16006   0.16010   0.16015   0.16023   0.16058
     Eigenvalues ---    0.16081   0.16231   0.17919   0.19711   0.20786
     Eigenvalues ---    0.22100   0.22791   0.22850   0.23180   0.23263
     Eigenvalues ---    0.23859   0.24014   0.24301   0.24679   0.24981
     Eigenvalues ---    0.25997   0.27376   0.27497   0.28051   0.32028
     Eigenvalues ---    0.32168   0.32286   0.33718   0.33753   0.33766
     Eigenvalues ---    0.33785   0.33840   0.33934   0.34014   0.34039
     Eigenvalues ---    0.34076   0.34097   0.34132   0.34207   0.34245
     Eigenvalues ---    0.34278   0.34380   0.35764   0.36069   0.36196
     Eigenvalues ---    0.36328   0.36365   0.36401   0.39107   0.39349
     Eigenvalues ---    0.40211   0.42727   0.42999   0.43096   0.45150
     Eigenvalues ---    0.45365   0.45430   0.45532   0.45571   0.45586
     Eigenvalues ---    0.49426   0.49837   0.50396   0.53082   0.54182
     Eigenvalues ---    0.54322   0.54773   0.591281000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-4.95180196D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.24054   -0.12716   -0.26780    0.13506    0.01936
 Iteration  1 RMS(Cart)=  0.00630766 RMS(Int)=  0.00001369
 Iteration  2 RMS(Cart)=  0.00002273 RMS(Int)=  0.00000109
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000109
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00001   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00003   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291  -0.00002   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00004   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93714  -0.00002  -0.00005  -0.00005  -0.00010   2.93704
    R2        2.06939  -0.00001   0.00000  -0.00004  -0.00004   2.06935
    R3        2.07150   0.00000  -0.00001   0.00003   0.00002   2.07152
    R4        2.07351   0.00001   0.00001   0.00001   0.00002   2.07353
    R5        2.83958   0.00002  -0.00001   0.00007   0.00006   2.83963
    R6        2.07005   0.00000   0.00001  -0.00001   0.00000   2.07005
    R7        2.07572   0.00001   0.00001   0.00002   0.00003   2.07575
    R8        2.61443  -0.00001  -0.00002  -0.00002  -0.00004   2.61439
    R9        2.65150  -0.00003   0.00000  -0.00006  -0.00006   2.65145
   R10        2.67358   0.00003   0.00004   0.00010   0.00014   2.67373
   R11        2.03815  -0.00001  -0.00002   0.00000  -0.00002   2.03813
   R12        2.58204   0.00005  -0.00003   0.00017   0.00014   2.58218
   R13        1.91689   0.00000   0.00000  -0.00002  -0.00002   1.91688
   R14        2.56024  -0.00004   0.00000  -0.00008  -0.00008   2.56016
   R15        2.03671   0.00000   0.00000   0.00001   0.00001   2.03672
   R16        3.98008   0.00001   0.00002   0.00005   0.00007   3.98015
   R17        2.93652   0.00001   0.00002   0.00000   0.00002   2.93654
   R18        2.07167   0.00000  -0.00001   0.00001   0.00000   2.07167
   R19        2.06963  -0.00001  -0.00002  -0.00001  -0.00003   2.06960
   R20        2.07295   0.00002   0.00004   0.00000   0.00003   2.07298
   R21        2.84110   0.00001   0.00002  -0.00005  -0.00003   2.84107
   R22        2.07050  -0.00001  -0.00001  -0.00001  -0.00002   2.07048
   R23        2.07514   0.00001   0.00001   0.00004   0.00004   2.07518
   R24        2.61275   0.00000   0.00000  -0.00001  -0.00001   2.61275
   R25        2.65344  -0.00001  -0.00001   0.00000  -0.00001   2.65343
   R26        2.67076   0.00000   0.00005  -0.00002   0.00003   2.67079
   R27        2.03661  -0.00002  -0.00003  -0.00006  -0.00009   2.03653
   R28        2.57793  -0.00001  -0.00001  -0.00012  -0.00013   2.57780
   R29        1.91748   0.00000   0.00000   0.00001   0.00002   1.91749
   R30        2.56355   0.00000   0.00000   0.00007   0.00008   2.56362
   R31        2.03685   0.00001   0.00000   0.00001   0.00001   2.03686
   R32        3.97660   0.00006   0.00021   0.00028   0.00049   3.97709
   R33        2.91630   0.00000   0.00001  -0.00007  -0.00006   2.91623
   R34        2.07316   0.00001   0.00002  -0.00001   0.00001   2.07317
   R35        2.07301   0.00001   0.00000   0.00004   0.00004   2.07305
   R36        2.06815  -0.00002  -0.00002  -0.00003  -0.00005   2.06810
   R37        2.84468   0.00000   0.00005  -0.00019  -0.00014   2.84454
   R38        2.07811   0.00000  -0.00003   0.00006   0.00003   2.07814
   R39        2.07817  -0.00001   0.00000   0.00000  -0.00001   2.07816
   R40        2.61562   0.00004   0.00005  -0.00007  -0.00002   2.61560
   R41        2.65224  -0.00001   0.00003  -0.00003   0.00000   2.65224
   R42        2.67954   0.00002  -0.00002   0.00000  -0.00003   2.67951
   R43        2.03724   0.00001  -0.00001   0.00004   0.00003   2.03727
   R44        2.58456  -0.00002  -0.00002  -0.00002  -0.00004   2.58451
   R45        1.91745   0.00000   0.00000   0.00000   0.00000   1.91745
   R46        2.55719  -0.00002   0.00002  -0.00008  -0.00006   2.55713
   R47        2.03731   0.00000   0.00000   0.00001   0.00002   2.03732
   R48        3.99256  -0.00001   0.00000   0.00001   0.00001   3.99257
   R49        1.85006   0.00000   0.00000   0.00004   0.00004   1.85011
   R50        1.84807   0.00005   0.00001   0.00007   0.00008   1.84815
   R51        4.09988   0.00014   0.00018   0.00003   0.00022   4.10010
    A1        1.91567   0.00000  -0.00003   0.00005   0.00003   1.91570
    A2        1.93956   0.00001   0.00004   0.00007   0.00011   1.93966
    A3        1.95221   0.00000   0.00004   0.00005   0.00009   1.95230
    A4        1.88628   0.00000   0.00000  -0.00002  -0.00002   1.88626
    A5        1.87832   0.00000  -0.00005  -0.00009  -0.00014   1.87818
    A6        1.88956  -0.00001  -0.00001  -0.00006  -0.00007   1.88948
    A7        1.96463   0.00001   0.00004   0.00002   0.00007   1.96470
    A8        1.90995   0.00000   0.00003   0.00000   0.00002   1.90997
    A9        1.91381  -0.00001  -0.00001  -0.00001  -0.00001   1.91380
   A10        1.89437   0.00000  -0.00006  -0.00008  -0.00014   1.89423
   A11        1.91982   0.00000  -0.00001   0.00008   0.00007   1.91989
   A12        1.85808   0.00000   0.00000  -0.00002  -0.00001   1.85807
   A13        2.29881  -0.00001  -0.00003  -0.00010  -0.00013   2.29868
   A14        2.15164   0.00000   0.00001   0.00011   0.00012   2.15177
   A15        1.83090   0.00001   0.00002  -0.00002   0.00000   1.83090
   A16        1.91470   0.00000   0.00000   0.00004   0.00004   1.91474
   A17        2.23363  -0.00001  -0.00001  -0.00009  -0.00010   2.23353
   A18        2.13482   0.00001   0.00000   0.00005   0.00006   2.13488
   A19        1.91257  -0.00001  -0.00003   0.00002  -0.00001   1.91256
   A20        2.18355   0.00001   0.00002   0.00003   0.00006   2.18361
   A21        2.18704   0.00000   0.00001  -0.00005  -0.00005   2.18700
   A22        1.91023   0.00001   0.00005  -0.00002   0.00003   1.91026
   A23        2.17611  -0.00001  -0.00001   0.00002   0.00001   2.17612
   A24        2.19684   0.00000  -0.00004   0.00000  -0.00004   2.19679
   A25        1.85633  -0.00001  -0.00004  -0.00002  -0.00006   1.85627
   A26        2.21092  -0.00002  -0.00007  -0.00034  -0.00041   2.21051
   A27        2.21410   0.00002   0.00009   0.00039   0.00049   2.21459
   A28        1.93900   0.00001   0.00001   0.00004   0.00005   1.93905
   A29        1.91635  -0.00001   0.00002  -0.00008  -0.00006   1.91629
   A30        1.94996   0.00000   0.00000   0.00002   0.00001   1.94998
   A31        1.88579   0.00000   0.00002   0.00003   0.00005   1.88583
   A32        1.88992   0.00000  -0.00001  -0.00002  -0.00003   1.88989
   A33        1.88071   0.00000  -0.00003   0.00002  -0.00002   1.88069
   A34        1.96472   0.00003   0.00009   0.00020   0.00029   1.96501
   A35        1.90862   0.00000  -0.00001   0.00005   0.00004   1.90867
   A36        1.91478  -0.00001  -0.00003  -0.00001  -0.00004   1.91474
   A37        1.89735  -0.00001  -0.00005  -0.00017  -0.00022   1.89713
   A38        1.91844  -0.00001  -0.00001  -0.00008  -0.00009   1.91835
   A39        1.85668   0.00001  -0.00001   0.00000   0.00000   1.85668
   A40        2.29571   0.00003  -0.00002   0.00002   0.00000   2.29571
   A41        2.15550  -0.00004   0.00003  -0.00001   0.00003   2.15553
   A42        1.82978   0.00000  -0.00001   0.00006   0.00005   1.82984
   A43        1.91491   0.00000   0.00003  -0.00005  -0.00002   1.91489
   A44        2.23719   0.00000  -0.00004   0.00003  -0.00002   2.23718
   A45        2.13090   0.00000   0.00001   0.00001   0.00002   2.13092
   A46        1.91467  -0.00001   0.00000  -0.00004  -0.00004   1.91463
   A47        2.18173   0.00000   0.00001   0.00000   0.00000   2.18173
   A48        2.18679   0.00001  -0.00001   0.00004   0.00004   2.18683
   A49        1.90769   0.00001   0.00004   0.00004   0.00008   1.90777
   A50        2.17569   0.00000   0.00000  -0.00005  -0.00005   2.17564
   A51        2.19981  -0.00001  -0.00004   0.00001  -0.00003   2.19977
   A52        1.85772  -0.00001  -0.00006  -0.00002  -0.00007   1.85765
   A53        2.19478   0.00008   0.00002  -0.00002   0.00000   2.19478
   A54        2.22943  -0.00007   0.00003   0.00009   0.00011   2.22955
   A55        1.94656   0.00000  -0.00002   0.00006   0.00004   1.94660
   A56        1.94626  -0.00001  -0.00003   0.00002  -0.00001   1.94624
   A57        1.91655   0.00001   0.00008  -0.00017  -0.00008   1.91647
   A58        1.89847   0.00000  -0.00002  -0.00005  -0.00006   1.89840
   A59        1.87668   0.00000  -0.00003   0.00008   0.00005   1.87673
   A60        1.87668   0.00000   0.00002   0.00005   0.00007   1.87675
   A61        1.97290  -0.00001   0.00002  -0.00015  -0.00012   1.97277
   A62        1.90961   0.00001  -0.00004   0.00017   0.00012   1.90973
   A63        1.90978   0.00000   0.00001   0.00007   0.00008   1.90986
   A64        1.90607   0.00000  -0.00002  -0.00008  -0.00011   1.90596
   A65        1.90631   0.00000   0.00007  -0.00008  -0.00001   1.90629
   A66        1.85550   0.00000  -0.00003   0.00008   0.00005   1.85554
   A67        2.30037   0.00000   0.00003  -0.00002   0.00001   2.30038
   A68        2.15079   0.00000   0.00000  -0.00008  -0.00007   2.15072
   A69        1.83202   0.00000  -0.00003   0.00010   0.00006   1.83209
   A70        1.91235  -0.00003   0.00003  -0.00017  -0.00014   1.91220
   A71        2.23933   0.00002   0.00005   0.00010   0.00014   2.23947
   A72        2.13151   0.00001  -0.00008   0.00007   0.00000   2.13151
   A73        1.91235   0.00001   0.00000   0.00001   0.00001   1.91236
   A74        2.18589  -0.00001  -0.00002   0.00005   0.00003   2.18593
   A75        2.18493  -0.00001   0.00001  -0.00006  -0.00005   2.18489
   A76        1.91065   0.00000   0.00003  -0.00012  -0.00009   1.91056
   A77        2.17475  -0.00001  -0.00003  -0.00006  -0.00008   2.17466
   A78        2.19774   0.00001   0.00000   0.00017   0.00017   2.19792
   A79        1.85741   0.00001  -0.00002   0.00018   0.00016   1.85757
   A80        2.17484  -0.00012   0.00015  -0.00062  -0.00048   2.17436
   A81        2.25074   0.00010  -0.00012   0.00047   0.00035   2.25109
   A82        1.94070  -0.00005   0.00001  -0.00021  -0.00020   1.94049
   A83        2.14971   0.00004   0.00014  -0.00037  -0.00023   2.14948
   A84        2.18807   0.00001  -0.00014   0.00059   0.00045   2.18853
   A85        1.89641  -0.00009  -0.00064  -0.00148  -0.00213   1.89429
   A86        1.86754   0.00003   0.00059   0.00038   0.00097   1.86851
   A87        1.71439   0.00000   0.00069  -0.00384  -0.00315   1.71124
   A88        1.79039   0.00011  -0.00009   0.00143   0.00133   1.79172
   A89        1.94541  -0.00003  -0.00015   0.00110   0.00095   1.94636
   A90        2.23181  -0.00004  -0.00044   0.00157   0.00113   2.23294
    D1        3.12636   0.00000  -0.00002  -0.00061  -0.00063   3.12573
    D2        1.01839   0.00000   0.00000  -0.00052  -0.00051   1.01787
    D3       -1.01363   0.00000  -0.00001  -0.00049  -0.00050  -1.01413
    D4        1.04087   0.00000  -0.00004  -0.00066  -0.00069   1.04018
    D5       -1.06711   0.00000  -0.00001  -0.00056  -0.00057  -1.06768
    D6       -3.09913   0.00000  -0.00002  -0.00054  -0.00056  -3.09969
    D7       -1.07324   0.00000  -0.00007  -0.00065  -0.00073  -1.07397
    D8        3.10197  -0.00001  -0.00005  -0.00056  -0.00061   3.10136
    D9        1.06995   0.00000  -0.00006  -0.00054  -0.00060   1.06936
   D10       -1.74485  -0.00001  -0.00219  -0.00183  -0.00402  -1.74888
   D11        1.32139  -0.00002  -0.00225  -0.00198  -0.00423   1.31716
   D12        0.37203  -0.00001  -0.00217  -0.00188  -0.00405   0.36798
   D13       -2.84491  -0.00001  -0.00223  -0.00203  -0.00425  -2.84917
   D14        2.39851  -0.00001  -0.00221  -0.00190  -0.00410   2.39441
   D15       -0.81843  -0.00001  -0.00226  -0.00205  -0.00431  -0.82274
   D16        3.06771   0.00002  -0.00017   0.00015  -0.00002   3.06768
   D17       -0.06509  -0.00001  -0.00004  -0.00022  -0.00026  -0.06534
   D18       -0.00872   0.00003  -0.00012   0.00027   0.00015  -0.00857
   D19       -3.14151   0.00000   0.00001  -0.00009  -0.00008   3.14159
   D20       -3.07868  -0.00002   0.00018  -0.00031  -0.00013  -3.07882
   D21        0.06945  -0.00001  -0.00009  -0.00016  -0.00025   0.06920
   D22        0.00473  -0.00002   0.00013  -0.00044  -0.00030   0.00443
   D23       -3.13032  -0.00002  -0.00013  -0.00028  -0.00042  -3.13074
   D24        0.00960  -0.00002   0.00007  -0.00002   0.00005   0.00965
   D25       -3.07020  -0.00003   0.00038  -0.00061  -0.00023  -3.07043
   D26       -3.14020   0.00001  -0.00006   0.00032   0.00027  -3.13993
   D27        0.06318   0.00000   0.00026  -0.00028  -0.00001   0.06317
   D28        0.00117   0.00001  -0.00010   0.00044   0.00035   0.00152
   D29        3.14012   0.00001  -0.00015   0.00007  -0.00008   3.14004
   D30        3.13620   0.00000   0.00017   0.00029   0.00046   3.13667
   D31       -0.00803   0.00000   0.00012  -0.00008   0.00004  -0.00799
   D32       -0.00647   0.00001   0.00002  -0.00026  -0.00024  -0.00671
   D33        3.07318   0.00001  -0.00031   0.00030   0.00000   3.07318
   D34        3.13780   0.00001   0.00008   0.00012   0.00019   3.13799
   D35       -0.06573   0.00002  -0.00025   0.00068   0.00043  -0.06530
   D36        1.03115  -0.00004  -0.00061   0.00148   0.00088   1.03202
   D37        2.95275   0.00005  -0.00072   0.00263   0.00191   2.95466
   D38       -0.99419   0.00002  -0.00055   0.00247   0.00192  -0.99227
   D39       -2.03633  -0.00005  -0.00022   0.00079   0.00057  -2.03575
   D40       -0.11472   0.00004  -0.00033   0.00194   0.00160  -0.11312
   D41        2.22153   0.00001  -0.00016   0.00178   0.00161   2.22314
   D42       -1.05173   0.00000   0.00000  -0.00004  -0.00004  -1.05177
   D43        1.05916   0.00000   0.00000  -0.00010  -0.00010   1.05906
   D44        3.08928   0.00000  -0.00003  -0.00007  -0.00010   3.08918
   D45       -3.13669  -0.00001  -0.00004  -0.00005  -0.00009  -3.13678
   D46       -1.02580   0.00000  -0.00005  -0.00010  -0.00015  -1.02595
   D47        1.00432   0.00000  -0.00008  -0.00008  -0.00015   1.00417
   D48        1.06090  -0.00001   0.00000  -0.00003  -0.00004   1.06086
   D49       -3.11140   0.00000  -0.00001  -0.00009  -0.00010  -3.11149
   D50       -1.08127   0.00000  -0.00004  -0.00006  -0.00010  -1.08137
   D51        1.54133   0.00002   0.00233   0.00163   0.00395   1.54528
   D52       -1.51792   0.00002   0.00218   0.00028   0.00246  -1.51547
   D53       -0.57599   0.00001   0.00231   0.00155   0.00386  -0.57213
   D54        2.64793   0.00001   0.00216   0.00020   0.00237   2.65030
   D55       -2.60174   0.00002   0.00235   0.00169   0.00404  -2.59770
   D56        0.62219   0.00002   0.00220   0.00034   0.00254   0.62474
   D57       -3.06925   0.00001  -0.00014  -0.00050  -0.00063  -3.06988
   D58        0.05191  -0.00001  -0.00021  -0.00137  -0.00158   0.05033
   D59        0.00134   0.00001  -0.00001   0.00066   0.00066   0.00199
   D60        3.12250  -0.00001  -0.00008  -0.00021  -0.00029   3.12220
   D61        3.07761   0.00000   0.00013   0.00057   0.00069   3.07831
   D62       -0.06578   0.00001   0.00022   0.00114   0.00136  -0.06442
   D63       -0.00025   0.00000   0.00001  -0.00047  -0.00046  -0.00071
   D64        3.13954   0.00000   0.00011   0.00010   0.00020   3.13974
   D65       -0.00194  -0.00001   0.00000  -0.00062  -0.00062  -0.00256
   D66        3.08920  -0.00001  -0.00013   0.00043   0.00030   3.08950
   D67       -3.12457   0.00001   0.00007   0.00019   0.00026  -3.12431
   D68       -0.03343   0.00000  -0.00006   0.00124   0.00118  -0.03225
   D69       -0.00097   0.00000  -0.00002   0.00010   0.00009  -0.00088
   D70        3.14011   0.00001   0.00011   0.00080   0.00091   3.14103
   D71       -3.14076  -0.00001  -0.00011  -0.00047  -0.00058  -3.14133
   D72        0.00032   0.00001   0.00002   0.00023   0.00025   0.00058
   D73        0.00175   0.00001   0.00001   0.00031   0.00032   0.00207
   D74       -3.08807   0.00001   0.00014  -0.00076  -0.00062  -3.08869
   D75       -3.13932  -0.00001  -0.00012  -0.00040  -0.00052  -3.13984
   D76        0.05404  -0.00001   0.00001  -0.00147  -0.00146   0.05258
   D77       -0.68180   0.00005   0.00025   0.00472   0.00497  -0.67683
   D78       -2.65493   0.00001  -0.00012   0.00420   0.00408  -2.65085
   D79        1.18850   0.00000   0.00067  -0.00004   0.00062   1.18912
   D80        2.39860   0.00005   0.00010   0.00598   0.00608   2.40468
   D81        0.42546   0.00000  -0.00028   0.00547   0.00519   0.43066
   D82       -2.01429  -0.00001   0.00051   0.00122   0.00173  -2.01256
   D83       -1.05955   0.00000  -0.00050   0.00057   0.00007  -1.05948
   D84        3.09547   0.00000  -0.00045   0.00066   0.00020   3.09567
   D85        1.06905   0.00000  -0.00039   0.00043   0.00003   1.06908
   D86        1.06677   0.00000  -0.00056   0.00057   0.00001   1.06678
   D87       -1.06140   0.00000  -0.00051   0.00065   0.00014  -1.06126
   D88       -3.08782  -0.00001  -0.00046   0.00042  -0.00003  -3.08785
   D89       -3.13808   0.00000  -0.00050   0.00054   0.00004  -3.13804
   D90        1.01693   0.00000  -0.00046   0.00063   0.00017   1.01710
   D91       -1.00948   0.00000  -0.00040   0.00040   0.00000  -1.00948
   D92        0.00926   0.00000   0.00039  -0.00009   0.00030   0.00957
   D93       -3.13217  -0.00001   0.00047   0.00053   0.00100  -3.13117
   D94        2.13942   0.00000   0.00033  -0.00003   0.00030   2.13972
   D95       -1.00202  -0.00001   0.00041   0.00058   0.00099  -1.00102
   D96       -2.12128   0.00000   0.00032  -0.00003   0.00029  -2.12099
   D97        1.02047  -0.00001   0.00040   0.00059   0.00098   1.02145
   D98        3.13992   0.00002   0.00006   0.00040   0.00046   3.14038
   D99       -0.00111   0.00001   0.00013   0.00158   0.00171   0.00060
   D100      -0.00181   0.00002  -0.00001  -0.00013  -0.00014  -0.00195
   D101       3.14035   0.00002   0.00006   0.00105   0.00111   3.14145
   D102      -3.14057   0.00000  -0.00013  -0.00008  -0.00022  -3.14079
   D103       0.00618   0.00000  -0.00002  -0.00025  -0.00026   0.00591
   D104       0.00115  -0.00001  -0.00007   0.00039   0.00032   0.00146
   D105      -3.13529  -0.00001   0.00004   0.00023   0.00027  -3.13502
   D106       0.00184  -0.00003   0.00009  -0.00017  -0.00008   0.00175
   D107      -3.12021  -0.00003  -0.00006  -0.00148  -0.00154  -3.12175
   D108      -3.14028  -0.00003   0.00003  -0.00127  -0.00124  -3.14152
   D109       0.02086  -0.00003  -0.00012  -0.00257  -0.00269   0.01816
   D110      -0.00002  -0.00001   0.00013  -0.00052  -0.00039  -0.00041
   D111      -3.13196  -0.00001   0.00014  -0.00013   0.00001  -3.13195
   D112       3.13642  -0.00001   0.00002  -0.00036  -0.00034   3.13608
   D113       0.00449   0.00000   0.00002   0.00003   0.00005   0.00454
   D114      -0.00109   0.00003  -0.00013   0.00042   0.00029  -0.00080
   D115       3.11982   0.00002   0.00003   0.00178   0.00181   3.12163
   D116       3.13069   0.00002  -0.00014   0.00002  -0.00012   3.13057
   D117      -0.03159   0.00002   0.00002   0.00139   0.00141  -0.03018
   D118      -1.05776   0.00000   0.00027   0.00277   0.00303  -1.05473
   D119       0.93657  -0.00004  -0.00026   0.00189   0.00162   0.93819
   D120      -3.07015   0.00000  -0.00103   0.00686   0.00583  -3.06432
   D121       2.10793   0.00001   0.00008   0.00117   0.00125   2.10918
   D122      -2.18092  -0.00003  -0.00045   0.00028  -0.00017  -2.18109
   D123       0.09555   0.00001  -0.00121   0.00525   0.00404   0.09959
   D124      -0.49788  -0.00004  -0.00116   0.00377   0.00260  -0.49528
   D125      -2.48473   0.00007  -0.00074   0.00697   0.00623  -2.47850
   D126       1.58126  -0.00002   0.00006   0.00151   0.00158   1.58284
   D127       2.75716  -0.00003  -0.00124   0.00360   0.00235   2.75951
   D128       0.77030   0.00007  -0.00082   0.00680   0.00598   0.77629
   D129      -1.44689  -0.00002  -0.00002   0.00134   0.00133  -1.44556
         Item               Value     Threshold  Converged?
 Maximum Force            0.000135     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.030706     0.001800     NO 
 RMS     Displacement     0.006307     0.001200     NO 
 Predicted change in Energy=-1.263303D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.246456   -3.162341    1.615644
      3          6           0       -2.004581   -2.653484    0.939754
      4          6           0       -1.803259   -1.622225    0.039763
      5          7           0       -0.721180   -3.151497    1.210884
      6          6           0        0.205478   -2.438944    0.503280
      7          7           0       -0.420473   -1.484225   -0.226191
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.136931    4.399213    1.161126
     10          6           0       -1.143844    3.552466    0.414737
     11          6           0       -1.222877    2.260577   -0.071447
     12          7           0        0.173659    3.957558    0.146990
     13          6           0        0.848766    2.946655   -0.471966
     14          7           0        0.021953    1.881804   -0.623176
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.705750   -0.006146    0.996636
     17          6           0        4.575287   -0.099671    0.007123
     18          6           0        3.205601    0.032994    0.155902
     19          7           0        4.767763   -0.364618   -1.357640
     20          6           0        3.557961   -0.386444   -1.995143
     21          7           0        2.572120   -0.145783   -1.099998
     22          1           0       -4.309555   -3.032170    3.517875
     23          1           0       -3.421154   -1.553004    3.107409
     24          1           0       -2.551144   -2.982343    3.706958
     25          1           0       -4.116533   -2.841398    1.032625
     26          1           0       -3.254944   -4.260724    1.608429
     27          1           0       -2.544384   -0.983955   -0.414743
     28          1           0       -0.515252   -3.926036    1.832675
     29          1           0        1.268149   -2.616540    0.531773
     30          1           0       -2.242933    3.167294    2.981633
     31          1           0       -2.789936    4.840495    3.197237
     32          1           0       -1.058106    4.488212    3.086819
     33          1           0       -3.145665    4.138841    0.821848
     34          1           0       -1.989321    5.457966    0.909806
     35          1           0       -2.065516    1.589262   -0.045081
     36          1           0        0.561856    4.865900    0.378985
     37          1           0        1.878491    2.999584   -0.786046
     38          1           0        4.689828    1.234207    2.499042
     39          1           0        4.572501   -0.518664    2.807580
     40          1           0        6.087886    0.340251    3.107945
     41          1           0        6.278283   -0.944938    0.981539
     42          1           0        6.400694    0.784660    0.678746
     43          1           0        2.647969    0.240553    1.054906
     44          1           0        5.666096   -0.520879   -1.802762
     45          1           0        3.423995   -0.577360   -3.047718
     46          8           0       -0.605088   -0.388496   -3.257404
     47          1           0       -0.968454   -1.266818   -3.491974
     48          1           0       -0.723218    0.249670   -3.989025
     49         42           0        0.488640   -0.008300   -1.422542
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554217   0.000000
     3  C    2.542893   1.502670   0.000000
     4  C    3.573471   2.634042   1.383477   0.000000
     5  N    3.289861   2.557531   1.403084   2.209320   0.000000
     6  C    4.421279   3.698175   2.262939   2.217408   1.366430
     7  N    4.587141   3.767573   2.288229   1.414876   2.221577
     8  C    6.996060   7.546359   7.084437   6.413778   7.625229
     9  C    7.408569   7.656025   7.057411   6.134044   7.682450
    10  C    7.109721   7.138052   6.287315   5.229996   6.764290
    11  C    6.218699   6.029028   5.077557   3.927513   5.584498
    12  N    8.054299   8.034120   7.005646   5.920615   7.243706
    13  C    7.861722   7.645181   6.441747   5.307520   6.517988
    14  N    6.767940   6.413907   5.207535   4.006133   5.408340
    15  C    9.117421   9.182124   7.945430   7.666496   6.974795
    16  C    9.691776   9.512451   8.152352   7.740319   7.158531
    17  C    8.903104   8.552599   7.119440   6.557827   6.230189
    18  C    7.690259   7.346431   5.914185   5.276544   5.164647
    19  N    9.556405   8.994186   7.508766   6.834665   6.670271
    20  C    8.889537   8.188008   6.685429   5.866061   6.019566
    21  N    7.692676   7.094375   5.603155   4.756352   5.021984
    22  H    1.095054   2.183027   3.478939   4.512951   4.267655
    23  H    1.096203   2.201329   2.813622   3.468837   3.666312
    24  H    1.097265   2.211212   2.839771   3.982157   3.099640
    25  H    2.179087   1.095422   2.122328   2.797033   3.414141
    26  H    2.184146   1.098440   2.143305   3.395553   2.794349
    27  H    3.957147   3.059532   2.216613   1.078532   3.265727
    28  H    3.377784   2.844259   2.152858   3.190775   1.014367
    29  H    5.302616   4.674862   3.298269   3.265622   2.169056
    30  H    5.927101   6.552653   6.173130   5.638031   6.736349
    31  H    7.513148   8.170387   7.865923   7.260160   8.491012
    32  H    7.505880   8.092231   7.517282   6.868569   7.873868
    33  H    7.155444   7.344897   6.888516   5.966874   7.692756
    34  H    8.505658   8.740039   8.111519   7.135873   8.707564
    35  H    5.425370   5.170141   4.355974   3.223294   5.085222
    36  H    8.905343   8.971355   7.965061   6.914087   8.161917
    37  H    8.631737   8.366750   7.072044   5.966436   6.970066
    38  H    8.977487   9.115626   7.896875   7.507825   7.083273
    39  H    8.241103   8.339414   7.162697   7.037682   6.124075
    40  H    9.932370  10.080925   8.896714   8.691100   7.883814
    41  H   10.032482   9.799980   8.457346   8.164372   7.342614
    42  H   10.643046  10.465377   9.085021   8.573578   8.154606
    43  H    6.986833   6.829228   5.480413   4.930911   4.783461
    44  H   10.499239   9.904363   8.420729   7.771687   7.536545
    45  H    9.388173   8.539555   7.048380   6.160233   6.476446
    46  O    7.275956   6.198196   4.970400   3.718738   5.254831
    47  H    7.133035   5.905088   4.757795   3.646420   5.072479
    48  H    8.086443   7.029997   5.862001   4.571829   6.213453
    49  Mo   6.496396   5.755822   4.335157   3.161627   4.275311
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354780   0.000000
     8  C    7.354328   6.604231   0.000000
     9  C    7.258100   6.283766   1.553948   0.000000
    10  C    6.142109   5.128578   2.543557   1.503429   0.000000
    11  C    4.945301   3.832928   3.486611   2.632203   1.382605
    12  N    6.406496   5.486826   3.392802   2.561709   1.404137
    13  C    5.510862   4.615633   4.476327   3.700176   2.263568
    14  N    4.468942   3.418112   4.553878   3.765881   2.286363
    15  C    6.027873   6.487284   8.270319   8.533312   7.441648
    16  C    6.034476   6.419550   8.986481   8.996771   7.740753
    17  C    4.981326   5.189320   8.346084   8.162448   6.797994
    18  C    3.902805   3.949223   7.175660   6.972588   5.601013
    19  N    5.346055   5.426923   9.154820   8.758599   7.309717
    20  C    4.657684   4.490239   8.635307   8.080614   6.590106
    21  N    3.664708   3.392725   7.398100   6.924220   5.457092
    22  H    5.461247   5.615970   7.630119   8.093207   7.937797
    23  H    4.551794   4.485722   5.937284   6.392662   6.205034
    24  H    4.261197   4.717391   7.278462   7.819220   7.451372
    25  H    4.372865   4.133690   7.534609   7.507448   7.078147
    26  H    4.063835   4.371385   8.624509   8.743257   8.180929
    27  H    3.243686   2.190165   6.075819   5.623867   4.819613
    28  H    2.120893   3.195365   8.322696   8.508266   7.637649
    29  H    1.077786   2.169814   7.891063   7.823774   6.624805
    30  H    6.600518   5.937013   1.096282   2.200706   2.818743
    31  H    8.319864   7.572073   1.095186   2.183321   3.480079
    32  H    7.500453   6.859491   1.096973   2.209090   2.832490
    33  H    7.389106   6.335923   2.178060   1.095650   2.125292
    34  H    8.206313   7.207342   2.184374   1.098139   2.142628
    35  H    4.656668   3.490743   3.794705   3.058735   2.216999
    36  H    7.314588   6.454091   3.552930   2.848331   2.153090
    37  H    5.834288   5.069834   5.387048   4.676971   3.298798
    38  H    6.130620   6.397807   7.366052   7.642768   6.614407
    39  H    5.297939   5.921643   8.134024   8.480141   7.414607
    40  H    7.007919   7.536837   9.016079   9.376187   8.358804
    41  H    6.272141   6.828087   9.940185   9.970357   8.696889
    42  H    6.985923   7.245348   9.335832   9.283788   8.040554
    43  H    3.667391   3.745851   6.362907   6.340425   5.075079
    44  H    6.230181   6.360812  10.105664   9.689126   8.239218
    45  H    5.141395   4.854210   9.266564   8.567645   7.064645
    46  O    4.359368   3.228460   7.662049   6.692691   5.413507
    47  H    4.325974   3.318568   8.335992   7.424324   6.206339
    48  H    5.317135   4.154151   7.885038   6.763235   5.520734
    49  Mo   3.114000   2.106204   6.419234   5.744139   4.326621
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208568   0.000000
    13  C    2.218744   1.364112   0.000000
    14  N    1.413321   2.219217   1.356611   0.000000
    15  C    7.197573   6.655625   5.893410   6.245885   0.000000
    16  C    7.367816   6.858344   5.870785   6.204329   1.543203
    17  C    6.260644   5.987905   4.837002   5.005634   2.542626
    18  C    4.962382   4.959330   3.799777   3.763067   3.056425
    19  N    6.665862   6.484668   5.206485   5.301751   3.874695
    20  C    5.793422   5.908687   4.557340   4.419343   4.781041
    21  N    4.609826   4.913757   3.595490   3.292692   4.441488
    22  H    7.100984   8.962051   8.847229   7.749671  10.152700
    23  H    5.429636   7.214780   7.161778   6.129449   8.865293
    24  H    6.597640   8.261970   8.010981   7.002200   8.529353
    25  H    5.968447   8.088009   7.773000   6.494411   9.949998
    26  H    7.034106   9.023928   8.550719   7.310866   9.655808
    27  H    3.520117   5.667615   5.192922   3.852546   8.373081
    28  H    6.511574   8.091180   7.376029   6.328570   7.142767
    29  H    5.509570   6.675682   5.668555   4.808535   5.261248
    30  H    3.344241   3.807838   4.640542   4.447116   8.026920
    31  H    4.449263   4.343556   5.503620   5.590718   9.254598
    32  H    3.868352   3.231320   4.321748   4.660896   7.591759
    33  H    2.832483   3.392080   4.364716   4.149230   9.359113
    34  H    3.431266   2.740728   4.033697   4.379976   9.011850
    35  H    1.077683   3.264908   3.243114   2.185704   7.813042
    36  H    3.189964   1.014694   2.118947   3.193846   6.857393
    37  H    3.267303   2.166732   1.077860   2.173176   5.383939
    38  H    6.528470   5.774476   5.149089   5.653024   1.097074
    39  H    7.042683   6.816533   6.052277   6.183835   1.097009
    40  H    8.200210   7.538584   6.859845   7.286507   1.094392
    41  H    8.225054   7.873841   6.836434   7.050336   2.172398
    42  H    7.801279   7.008995   6.068135   6.602050   2.172502
    43  H    4.509170   4.556605   3.590467   3.522162   2.925215
    44  H    7.628362   7.350156   6.082884   6.246652   4.335498
    45  H    6.205281   6.429334   5.068036   4.847658   5.835167
    46  O    4.189222   5.575351   4.582095   3.533639   8.177033
    47  H    4.920087   6.468430   5.493277   4.373183   8.712332
    48  H    4.431798   5.626673   4.702613   3.814195   8.756461
    49  Mo   3.146832   4.276760   3.124907   2.104585   6.116823
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505267   0.000000
    18  C    2.638013   1.384116   0.000000
    19  N    2.559480   1.403504   2.211166   0.000000
    20  C    3.702481   2.264125   2.219702   1.367665   0.000000
    21  N    3.772931   2.289218   1.417936   2.221512   1.353175
    22  H   10.761961   9.993266   8.784968  10.643505   9.964489
    23  H    9.494657   8.698679   7.425676   9.402515   8.723815
    24  H    9.185853   8.531389   7.405563   9.277340   8.750646
    25  H   10.223365   9.171502   7.914822   9.527776   8.607672
    26  H    9.938298   9.010608   7.892052   9.398991   8.626207
    27  H    8.426910   7.186769   5.867039   7.398657   6.331927
    28  H    7.400363   6.624749   5.685969   7.125452   6.616039
    29  H    5.169386   4.188920   3.303790   4.570376   4.074539
    30  H    8.785926   8.124586   6.891670   8.969590   8.428981
    31  H   10.025431   9.424892   8.264880  10.244946   9.725096
    32  H    8.385575   7.891028   6.827770   8.788852   8.420016
    33  H    9.775429   8.845443   7.592104   9.362353   8.564592
    34  H    9.438124   8.648482   7.548901   9.203368   8.565523
    35  H    8.001443   6.852408   5.499731   7.227321   6.271336
    36  H    7.111820   6.395531   5.513269   6.932809   6.496171
    37  H    5.182690   4.184162   3.383658   4.471293   3.968339
    38  H    2.197225   2.828782   3.022606   4.175681   4.909718
    39  H    2.196918   2.831629   3.033832   4.172639   4.910491
    40  H    2.173395   3.478014   4.137213   4.709673   5.741961
    41  H    1.099705   2.136388   3.328574   2.844328   4.070958
    42  H    1.099716   2.136640   3.323701   2.852047   4.074592
    43  H    3.068270   2.219946   1.078074   3.268049   3.244073
    44  H    2.846603   2.154754   3.193302   1.014669   2.121159
    45  H    4.678620   3.299351   3.268548   2.169639   1.078105
    46  O    7.620349   6.129995   5.133191   5.698877   4.350204
    47  H    8.141371   6.658753   5.693790   6.186561   4.848092
    48  H    8.139649   6.645705   5.715154   6.119837   4.765364
    49  Mo   5.750710   4.330471   3.142462   4.294423   3.145091
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.775730   0.000000
    23  H    7.456667   1.773604   0.000000
    24  H    7.576327   1.769250   1.777467   0.000000
    25  H    7.520139   2.500024   2.539339   3.101994   0.000000
    26  H    7.630399   2.503504   3.099406   2.556055   1.757377
    27  H    5.229792   4.772472   3.673976   4.580614   2.831363
    28  H    5.694098   4.246838   3.962385   2.923756   3.845223
    29  H    3.235376   6.340374   5.454775   4.980222   5.412597
    30  H    7.128880   6.556816   4.866748   6.199929   6.588883
    31  H    8.490044   8.024394   6.425211   7.843063   8.090542
    32  H    7.223703   8.204504   6.486965   7.643489   8.203467
    33  H    7.398957   7.748973   6.139770   7.706398   7.050584
    34  H    7.499870   9.179755   7.485539   8.909462   8.568520
    35  H    5.062697   6.252039   4.652932   5.934071   4.999886
    36  H    5.598707   9.796060   8.031874   9.075301   9.039746
    37  H    3.236204   9.653896   7.998205   8.694377   8.565333
    38  H    4.397970  10.011438   8.598062   8.465815   9.813914
    39  H    4.405647   9.258139   8.065870   7.591107   9.167598
    40  H    5.504872  10.938375   9.695682   9.275305  10.888526
    41  H    4.325169  11.085660   9.948273   9.462436  10.566520
    42  H    4.322919  11.719142  10.384208  10.173288  11.130390
    43  H    2.190575   8.073665   6.653109   6.667174   7.433532
    44  H    3.194880  11.581424  10.380423  10.195041  10.446246
    45  H    2.169231  10.437476   9.257081   9.333375   8.867617
    46  O    3.848111   8.161892   7.056710   7.682286   6.062286
    47  H    4.417459   7.963504   7.046240   7.567864   5.732512
    48  H    4.400240   8.943480   7.803068   8.544904   6.803400
    49  Mo   2.112777   7.521581   6.180053   6.663106   5.938173
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.916036   0.000000
    28  H    2.769154   4.221860   0.000000
    29  H    4.931622   4.254014   2.566641   0.000000
    30  H    7.621372   5.372068   7.390556   7.195988   0.000000
    31  H    9.250553   6.857909   9.159055   8.898322   1.773499
    32  H    9.140876   6.664427   8.524502   7.900457   1.777556
    33  H    8.437022   5.304124   8.543014   8.074718   2.534463
    34  H    9.825620   6.600066   9.543797   8.715025   3.099026
    35  H    6.194447   2.643372   6.028914   5.397672   3.417991
    36  H    9.968689   6.670798   8.976164   7.517254   4.186393
    37  H    9.208569   5.963915   7.781511   5.800863   5.586561
    38  H    9.700869   8.108281   7.359688   5.514189   7.213382
    39  H    8.758416   7.826232   6.200472   4.527595   7.750272
    40  H   10.521691   9.416950   7.964230   6.213625   8.798333
    41  H   10.112855   8.932557   7.467496   5.300753   9.670674
    42  H   10.933964   9.183580   8.447043   6.158960   9.257025
    43  H    7.443941   5.533518   5.288796   3.215673   6.016561
    44  H   10.257077   8.339845   7.938550   5.402202   9.952175
    45  H    8.936169   6.536011   7.109820   4.649590   9.082378
    46  O    6.759602   3.492300   6.199287   4.778185   7.365580
    47  H    6.340791   3.468849   5.968980   4.797363   7.949417
    48  H    7.621338   4.196900   7.167424   5.711245   7.707927
    49  Mo   6.425287   3.341676   5.191617   3.351104   6.078046
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770743   0.000000
    33  H    2.502266   3.100010   0.000000
    34  H    2.500918   2.558705   1.756405   0.000000
    35  H    4.648433   4.384927   2.901489   3.985534   0.000000
    36  H    4.379235   3.177938   3.804005   2.672231   4.221288
    37  H    6.407005   5.083178   5.396793   4.886668   4.253614
    38  H    8.333046   6.631197   8.523193   8.060821   7.227261
    39  H    9.114708   7.539928   9.230686   9.076296   7.526241
    40  H    9.953687   8.262640  10.242753   9.811426   8.830604
    41  H   10.982402   9.368774  10.708926  10.457322   8.780382
    42  H   10.356654   8.668841  10.119485   9.606536   8.535106
    43  H    7.437732   5.992183   6.986927   6.981898   5.024533
    44  H   11.191461   9.706384  10.307701  10.085138   8.204875
    45  H   10.342416   9.131364   8.965296   9.021705   6.621542
    46  O    8.589430   8.014779   6.602394   7.311830   4.045170
    47  H    9.239189   8.741220   7.250548   8.101886   4.608884
    48  H    8.774358   8.254996   6.643674   7.261399   4.376182
    49  Mo   7.456690   6.553272   5.953506   6.438960   3.312600
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563974   0.000000
    38  H    5.892706   4.670329   0.000000
    39  H    7.139810   5.705252   1.783682   0.000000
    40  H    7.646289   6.320935   1.767622   1.767583   0.000000
    41  H    8.173521   6.167801   3.094298   2.534922   2.491901
    42  H    7.130106   5.244218   2.538234   3.094007   2.489249
    43  H    5.118845   3.404915   2.691108   2.711475   4.007236
    44  H    7.735029   5.270040   4.747520   4.738271   5.003449
    45  H    7.040115   4.505360   5.970817   5.967162   6.769824
    46  O    6.495673   4.873896   7.987863   7.975487   9.265238
    47  H    7.411909   5.799080   8.611827   8.422962   9.794567
    48  H    6.483865   4.958829   8.506785   8.650365   9.836988
    49  Mo   5.196988   3.374045   5.879849   5.901891   7.210989
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760164   0.000000
    43  H    3.819680   3.810577   0.000000
    44  H    2.882175   2.898612   4.225534   0.000000
    45  H    4.951462   4.960077   4.254730   2.565174   0.000000
    46  O    8.103027   8.120994   5.438207   6.439041   4.038954
    47  H    8.522390   8.712509   6.002067   6.886735   4.468370
    48  H    8.669175   8.533723   6.066814   6.796824   4.332368
    49  Mo   6.338522   6.324285   3.295812   5.216642   3.403137
                   46         47         48         49
    46  O    0.000000
    47  H    0.979034   0.000000
    48  H    0.977999   1.614601   0.000000
    49  Mo   2.169679   2.826578   2.849910   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.661691   -2.475680    2.227201
      2          6           0       -4.244263   -3.046277    0.843090
      3          6           0       -2.853216   -2.638709    0.446993
      4          6           0       -2.390795   -1.652824   -0.406358
      5          7           0       -1.696753   -3.206228    1.003016
      6          6           0       -0.591809   -2.576923    0.502813
      7          7           0       -0.977180   -1.610169   -0.364542
      8          6           0       -2.810210    4.267874    2.023863
      9          6           0       -2.550109    4.412001    0.498632
     10          6           0       -1.478208    3.480475    0.005088
     11          6           0       -1.537128    2.180392   -0.461722
     12          7           0       -0.109575    3.793555    0.025690
     13          6           0        0.613792    2.722357   -0.410289
     14          7           0       -0.230710    1.706545   -0.719052
     15          6           0        4.060481   -0.112769    3.438694
     16          6           0        4.821185   -0.475934    2.146055
     17          6           0        3.929951   -0.532144    0.934291
     18          6           0        2.573065   -0.309568    0.775876
     19          7           0        4.396824   -0.854297   -0.349481
     20          6           0        3.356489   -0.822213   -1.236713
     21          7           0        2.217946   -0.490703   -0.584867
     22          1           0       -5.685096   -2.786307    2.462356
     23          1           0       -4.629975   -1.379937    2.228871
     24          1           0       -4.010988   -2.839680    3.032235
     25          1           0       -4.942389   -2.691593    0.077082
     26          1           0       -4.325743   -4.141623    0.855243
     27          1           0       -2.969787   -0.985314   -1.024765
     28          1           0       -1.684560   -3.970735    1.669591
     29          1           0        0.424472   -2.819251    0.767529
     30          1           0       -3.134069    3.250981    2.274619
     31          1           0       -3.599689    4.961283    2.332634
     32          1           0       -1.913547    4.498391    2.612256
     33          1           0       -3.475947    4.203651   -0.048965
     34          1           0       -2.279521    5.450465    0.265644
     35          1           0       -2.408953    1.564086   -0.608305
     36          1           0        0.279635    4.683264    0.319863
     37          1           0        1.688375    2.700508   -0.491367
     38          1           0        3.589039    0.875056    3.364430
     39          1           0        3.288197   -0.855748    3.673188
     40          1           0        4.756532   -0.083192    4.282693
     41          1           0        5.317954   -1.448513    2.275139
     42          1           0        5.620909    0.258953    1.973548
     43          1           0        1.848317   -0.037595    1.526220
     44          1           0        5.357812   -1.081040   -0.583236
     45          1           0        3.442531   -1.039708   -2.289141
     46          8           0       -0.421489   -0.607622   -3.382664
     47          1           0       -0.783920   -1.469017   -3.674469
     48          1           0       -0.333548    0.011696   -4.134457
     49         42           0        0.269210   -0.234747   -1.359942
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1879802      0.1494901      0.1178386
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.9416173664 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12996 LenP2D=   51060.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000096    0.000073   -0.001043 Ang=   0.12 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92586958     A.U. after   15 cycles
            NFock= 15  Conv=0.62D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12996 LenP2D=   51060.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002127   -0.000007382   -0.000001327
      3        6           0.000051173   -0.000008264   -0.000004599
      4        6           0.000007461    0.000055602    0.000010174
      5        7          -0.000045443   -0.000029868    0.000031801
      6        6          -0.000034487    0.000056638   -0.000042801
      7        7           0.000011292   -0.000062131    0.000031760
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000006998    0.000007572    0.000008812
     10        6          -0.000051541   -0.000002564   -0.000075107
     11        6           0.000060913   -0.000002577    0.000054447
     12        7           0.000003230   -0.000018463    0.000068123
     13        6           0.000012004   -0.000044759   -0.000044050
     14        7          -0.000101649    0.000039910   -0.000023660
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000004805   -0.000009734    0.000004173
     17        6           0.000036035   -0.000078671   -0.000025318
     18        6          -0.000041483    0.000068916    0.000008524
     19        7          -0.000019695    0.000034562   -0.000008004
     20        6           0.000029004   -0.000022954    0.000058292
     21        7          -0.000059502   -0.000110763   -0.000145804
     22        1          -0.000003965   -0.000003687   -0.000000804
     23        1          -0.000000546   -0.000005218    0.000002825
     24        1           0.000003921   -0.000004558    0.000001741
     25        1          -0.000000517   -0.000000727    0.000001132
     26        1          -0.000004105   -0.000001449   -0.000007490
     27        1          -0.000012319   -0.000007262   -0.000009851
     28        1           0.000002931    0.000001876    0.000004563
     29        1          -0.000002148   -0.000003726    0.000012403
     30        1           0.000005267    0.000005276    0.000002403
     31        1           0.000004626   -0.000001296   -0.000002064
     32        1           0.000011494    0.000000482    0.000002208
     33        1          -0.000001678   -0.000005068    0.000017592
     34        1          -0.000000790    0.000000437   -0.000007958
     35        1          -0.000003345    0.000002503    0.000006166
     36        1           0.000000726   -0.000000852    0.000003536
     37        1           0.000013791   -0.000004800   -0.000004380
     38        1           0.000003128    0.000007297   -0.000001134
     39        1           0.000000030    0.000002323   -0.000007154
     40        1          -0.000013467    0.000006535    0.000010230
     41        1           0.000001638    0.000018460    0.000011918
     42        1           0.000002331   -0.000005525    0.000003982
     43        1           0.000002584    0.000019206   -0.000006465
     44        1           0.000001352    0.000007188    0.000006771
     45        1          -0.000007206    0.000021080   -0.000000689
     46        8          -0.000025628   -0.000021121   -0.000053507
     47        1          -0.000002191    0.000007255   -0.000010543
     48        1           0.000001307    0.000001018   -0.000005666
     49       42           0.000138295    0.000095101    0.000116266
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000145804 RMS     0.000033575

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000089770 RMS     0.000017039
 Search for a local minimum.
 Step number  29 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
                                                     25   26   27   28   29
 DE= -2.10D-06 DEPred=-1.26D-06 R= 1.67D+00
 TightC=F SS=  1.41D+00  RLast= 2.26D-02 DXNew= 3.0514D+00 6.7670D-02
 Trust test= 1.67D+00 RLast= 2.26D-02 DXMaxT set to 1.81D+00
 ITU=  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00064   0.00127   0.00230   0.00230   0.00233
     Eigenvalues ---    0.00278   0.00330   0.00417   0.00500   0.00735
     Eigenvalues ---    0.00752   0.01076   0.01256   0.01403   0.01421
     Eigenvalues ---    0.01466   0.01610   0.01788   0.01847   0.01880
     Eigenvalues ---    0.01890   0.01912   0.02034   0.02136   0.02207
     Eigenvalues ---    0.02240   0.02263   0.02304   0.02579   0.03106
     Eigenvalues ---    0.03953   0.03998   0.04048   0.04136   0.04438
     Eigenvalues ---    0.04908   0.05196   0.05308   0.05329   0.05349
     Eigenvalues ---    0.05364   0.05403   0.05510   0.05558   0.05563
     Eigenvalues ---    0.05578   0.09348   0.09408   0.09443   0.09651
     Eigenvalues ---    0.11441   0.12018   0.12853   0.12922   0.12987
     Eigenvalues ---    0.14510   0.14563   0.15065   0.15765   0.15916
     Eigenvalues ---    0.15977   0.15987   0.15991   0.15995   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16006   0.16013   0.16021   0.16042   0.16073
     Eigenvalues ---    0.16108   0.16230   0.17512   0.19749   0.20622
     Eigenvalues ---    0.22108   0.22791   0.23005   0.23124   0.23264
     Eigenvalues ---    0.23813   0.24274   0.24387   0.24629   0.24985
     Eigenvalues ---    0.26067   0.27374   0.27509   0.28079   0.32027
     Eigenvalues ---    0.32192   0.32551   0.33718   0.33763   0.33771
     Eigenvalues ---    0.33786   0.33839   0.33921   0.34028   0.34037
     Eigenvalues ---    0.34089   0.34097   0.34121   0.34206   0.34242
     Eigenvalues ---    0.34273   0.34382   0.35773   0.36081   0.36197
     Eigenvalues ---    0.36338   0.36375   0.36404   0.39039   0.39613
     Eigenvalues ---    0.40218   0.42734   0.42958   0.43072   0.45179
     Eigenvalues ---    0.45398   0.45435   0.45565   0.45580   0.45607
     Eigenvalues ---    0.49481   0.49845   0.50379   0.53086   0.54157
     Eigenvalues ---    0.54446   0.54808   0.590831000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-2.99685481D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.27171    0.27168   -0.27812   -0.76892    0.50365
 Iteration  1 RMS(Cart)=  0.00753579 RMS(Int)=  0.00001995
 Iteration  2 RMS(Cart)=  0.00003459 RMS(Int)=  0.00000297
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000297
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00001   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00002   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00004   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00001   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93704  -0.00001  -0.00012   0.00002  -0.00010   2.93695
    R2        2.06935   0.00000   0.00001   0.00001   0.00002   2.06937
    R3        2.07152  -0.00001  -0.00004   0.00002  -0.00003   2.07150
    R4        2.07353   0.00001   0.00004   0.00001   0.00005   2.07358
    R5        2.83963   0.00000  -0.00004  -0.00003  -0.00007   2.83956
    R6        2.07005   0.00000   0.00001  -0.00003  -0.00002   2.07003
    R7        2.07575   0.00000   0.00003   0.00001   0.00005   2.07580
    R8        2.61439   0.00002  -0.00004  -0.00001  -0.00006   2.61434
    R9        2.65145  -0.00004  -0.00008  -0.00002  -0.00009   2.65135
   R10        2.67373   0.00000   0.00010   0.00004   0.00014   2.67386
   R11        2.03813   0.00001  -0.00006   0.00004  -0.00002   2.03811
   R12        2.58218   0.00002   0.00000  -0.00003  -0.00003   2.58215
   R13        1.91688   0.00000  -0.00001  -0.00001  -0.00001   1.91686
   R14        2.56016  -0.00004  -0.00009  -0.00006  -0.00015   2.56002
   R15        2.03672   0.00000  -0.00001   0.00001   0.00001   2.03673
   R16        3.98015   0.00003   0.00013   0.00007   0.00020   3.98035
   R17        2.93654   0.00000   0.00005  -0.00007  -0.00002   2.93652
   R18        2.07167  -0.00001  -0.00003   0.00000  -0.00003   2.07164
   R19        2.06960   0.00000  -0.00009   0.00003  -0.00006   2.06954
   R20        2.07298   0.00001   0.00013  -0.00002   0.00011   2.07309
   R21        2.84107   0.00001   0.00012  -0.00012   0.00000   2.84107
   R22        2.07048   0.00000  -0.00004  -0.00001  -0.00005   2.07043
   R23        2.07518   0.00000   0.00004   0.00002   0.00006   2.07524
   R24        2.61275  -0.00002  -0.00002  -0.00002  -0.00004   2.61270
   R25        2.65343   0.00001  -0.00001   0.00001   0.00000   2.65344
   R26        2.67079  -0.00001   0.00007   0.00000   0.00007   2.67086
   R27        2.03653   0.00000  -0.00008   0.00003  -0.00005   2.03647
   R28        2.57780   0.00002   0.00002   0.00007   0.00008   2.57788
   R29        1.91749   0.00000   0.00002  -0.00002   0.00000   1.91749
   R30        2.56362  -0.00004  -0.00001  -0.00008  -0.00009   2.56353
   R31        2.03686   0.00001   0.00000   0.00004   0.00004   2.03690
   R32        3.97709   0.00000   0.00072   0.00005   0.00077   3.97786
   R33        2.91623   0.00002   0.00005  -0.00005   0.00000   2.91623
   R34        2.07317   0.00000   0.00008  -0.00002   0.00006   2.07323
   R35        2.07305   0.00000   0.00001   0.00000   0.00000   2.07305
   R36        2.06810   0.00000  -0.00009   0.00004  -0.00005   2.06805
   R37        2.84454   0.00006   0.00016  -0.00012   0.00003   2.84458
   R38        2.07814  -0.00002  -0.00008   0.00005  -0.00003   2.07811
   R39        2.07816   0.00000  -0.00003   0.00001  -0.00002   2.07814
   R40        2.61560   0.00005   0.00021  -0.00014   0.00007   2.61567
   R41        2.65224  -0.00001   0.00004  -0.00001   0.00003   2.65226
   R42        2.67951   0.00003  -0.00004   0.00005   0.00001   2.67952
   R43        2.03727   0.00000  -0.00001   0.00001   0.00000   2.03727
   R44        2.58451   0.00000  -0.00010  -0.00003  -0.00013   2.58439
   R45        1.91745   0.00000  -0.00001   0.00001   0.00000   1.91744
   R46        2.55713  -0.00002   0.00006  -0.00002   0.00004   2.55717
   R47        2.03732   0.00000   0.00001   0.00000   0.00001   2.03733
   R48        3.99257  -0.00003  -0.00014  -0.00032  -0.00046   3.99211
   R49        1.85011   0.00000  -0.00003  -0.00003  -0.00006   1.85005
   R50        1.84815   0.00000   0.00004  -0.00008  -0.00004   1.84811
   R51        4.10010   0.00007   0.00124   0.00087   0.00211   4.10221
    A1        1.91570  -0.00001  -0.00006   0.00002  -0.00004   1.91566
    A2        1.93966   0.00001   0.00013   0.00005   0.00019   1.93985
    A3        1.95230   0.00000   0.00005   0.00008   0.00013   1.95242
    A4        1.88626   0.00000   0.00001  -0.00002  -0.00001   1.88625
    A5        1.87818   0.00000  -0.00012  -0.00013  -0.00025   1.87794
    A6        1.88948   0.00000  -0.00002  -0.00002  -0.00003   1.88945
    A7        1.96470   0.00000  -0.00014  -0.00007  -0.00021   1.96449
    A8        1.90997   0.00001   0.00015   0.00006   0.00021   1.91018
    A9        1.91380   0.00000  -0.00001   0.00008   0.00007   1.91387
   A10        1.89423   0.00000  -0.00002  -0.00016  -0.00018   1.89405
   A11        1.91989   0.00000   0.00004   0.00013   0.00018   1.92007
   A12        1.85807   0.00000  -0.00001  -0.00004  -0.00006   1.85801
   A13        2.29868   0.00001  -0.00007   0.00009   0.00002   2.29870
   A14        2.15177  -0.00002  -0.00006  -0.00011  -0.00017   2.15160
   A15        1.83090   0.00002   0.00009   0.00005   0.00014   1.83104
   A16        1.91474  -0.00001  -0.00002  -0.00010  -0.00012   1.91462
   A17        2.23353   0.00000  -0.00001  -0.00003  -0.00005   2.23349
   A18        2.13488   0.00001   0.00004   0.00014   0.00018   2.13506
   A19        1.91256  -0.00002  -0.00011   0.00000  -0.00011   1.91245
   A20        2.18361   0.00001   0.00008   0.00004   0.00012   2.18373
   A21        2.18700   0.00001   0.00004  -0.00004   0.00000   2.18699
   A22        1.91026   0.00002   0.00014  -0.00003   0.00011   1.91037
   A23        2.17612  -0.00002  -0.00008  -0.00006  -0.00014   2.17599
   A24        2.19679   0.00000  -0.00006   0.00008   0.00003   2.19682
   A25        1.85627   0.00000  -0.00009   0.00007  -0.00002   1.85625
   A26        2.21051  -0.00002  -0.00021  -0.00013  -0.00034   2.21016
   A27        2.21459   0.00002   0.00024   0.00001   0.00025   2.21484
   A28        1.93905   0.00001   0.00007   0.00003   0.00011   1.93916
   A29        1.91629   0.00000   0.00003  -0.00009  -0.00006   1.91623
   A30        1.94998   0.00000  -0.00007   0.00012   0.00005   1.95003
   A31        1.88583   0.00000   0.00009   0.00003   0.00011   1.88595
   A32        1.88989   0.00000  -0.00006  -0.00005  -0.00011   1.88978
   A33        1.88069   0.00000  -0.00006  -0.00005  -0.00011   1.88058
   A34        1.96501  -0.00001   0.00034   0.00003   0.00037   1.96538
   A35        1.90867   0.00000  -0.00005  -0.00001  -0.00006   1.90861
   A36        1.91474   0.00000  -0.00011   0.00009  -0.00002   1.91471
   A37        1.89713   0.00001  -0.00007  -0.00026  -0.00033   1.89680
   A38        1.91835   0.00000  -0.00013   0.00006  -0.00007   1.91828
   A39        1.85668   0.00000   0.00000   0.00009   0.00009   1.85677
   A40        2.29571   0.00003   0.00000   0.00008   0.00009   2.29580
   A41        2.15553  -0.00002   0.00005  -0.00009  -0.00004   2.15548
   A42        1.82984  -0.00001  -0.00004   0.00001  -0.00002   1.82981
   A43        1.91489   0.00001   0.00008  -0.00001   0.00007   1.91496
   A44        2.23718  -0.00001  -0.00007  -0.00014  -0.00021   2.23697
   A45        2.13092   0.00000  -0.00001   0.00015   0.00014   2.13106
   A46        1.91463   0.00001  -0.00001  -0.00003  -0.00004   1.91459
   A47        2.18173   0.00000   0.00002   0.00005   0.00007   2.18180
   A48        2.18683   0.00000  -0.00001  -0.00003  -0.00003   2.18679
   A49        1.90777  -0.00002   0.00007  -0.00001   0.00007   1.90784
   A50        2.17564   0.00002  -0.00002   0.00001  -0.00001   2.17563
   A51        2.19977   0.00000  -0.00005   0.00000  -0.00006   2.19972
   A52        1.85765   0.00002  -0.00011   0.00003  -0.00007   1.85757
   A53        2.19478   0.00003   0.00011  -0.00004   0.00008   2.19486
   A54        2.22955  -0.00005  -0.00003   0.00000  -0.00003   2.22952
   A55        1.94660  -0.00001  -0.00006   0.00002  -0.00004   1.94657
   A56        1.94624  -0.00001  -0.00014   0.00005  -0.00009   1.94615
   A57        1.91647   0.00003   0.00027  -0.00011   0.00016   1.91663
   A58        1.89840   0.00001  -0.00006   0.00004  -0.00003   1.89837
   A59        1.87673  -0.00001  -0.00010   0.00000  -0.00010   1.87663
   A60        1.87675   0.00000   0.00010   0.00001   0.00010   1.87685
   A61        1.97277   0.00003   0.00007  -0.00017  -0.00010   1.97268
   A62        1.90973  -0.00001  -0.00016   0.00016  -0.00001   1.90972
   A63        1.90986  -0.00001   0.00006   0.00000   0.00006   1.90992
   A64        1.90596   0.00000  -0.00007   0.00007   0.00000   1.90597
   A65        1.90629  -0.00001   0.00019  -0.00012   0.00007   1.90636
   A66        1.85554   0.00000  -0.00010   0.00008  -0.00002   1.85552
   A67        2.30038   0.00001   0.00004  -0.00006  -0.00002   2.30036
   A68        2.15072   0.00001   0.00005   0.00003   0.00008   2.15080
   A69        1.83209  -0.00002  -0.00010   0.00003  -0.00007   1.83202
   A70        1.91220   0.00001   0.00004  -0.00004   0.00001   1.91221
   A71        2.23947  -0.00001   0.00011  -0.00001   0.00010   2.23957
   A72        2.13151  -0.00001  -0.00016   0.00005  -0.00011   2.13140
   A73        1.91236   0.00001   0.00004   0.00003   0.00007   1.91243
   A74        2.18593  -0.00001  -0.00009  -0.00002  -0.00011   2.18582
   A75        2.18489   0.00000   0.00004  -0.00001   0.00004   2.18492
   A76        1.91056   0.00002   0.00007  -0.00007   0.00000   1.91056
   A77        2.17466   0.00000  -0.00004   0.00003  -0.00002   2.17465
   A78        2.19792  -0.00002  -0.00003   0.00005   0.00002   2.19794
   A79        1.85757  -0.00002  -0.00006   0.00005  -0.00001   1.85756
   A80        2.17436  -0.00007   0.00026  -0.00040  -0.00014   2.17422
   A81        2.25109   0.00009  -0.00019   0.00037   0.00018   2.25127
   A82        1.94049  -0.00001  -0.00010   0.00001  -0.00010   1.94040
   A83        2.14948   0.00001  -0.00027   0.00113   0.00087   2.15035
   A84        2.18853  -0.00001   0.00036  -0.00102  -0.00066   2.18786
   A85        1.89429  -0.00004  -0.00148  -0.00162  -0.00310   1.89119
   A86        1.86851   0.00000   0.00131   0.00027   0.00160   1.87012
   A87        1.71124   0.00002  -0.00020   0.00487   0.00469   1.71593
   A88        1.79172   0.00006   0.00049   0.00122   0.00170   1.79342
   A89        1.94636  -0.00001   0.00048  -0.00166  -0.00117   1.94519
   A90        2.23294  -0.00004  -0.00091  -0.00300  -0.00392   2.22902
    D1        3.12573   0.00000  -0.00012  -0.00053  -0.00065   3.12508
    D2        1.01787   0.00000  -0.00011  -0.00032  -0.00043   1.01744
    D3       -1.01413   0.00000  -0.00017  -0.00035  -0.00052  -1.01465
    D4        1.04018   0.00000  -0.00018  -0.00055  -0.00072   1.03945
    D5       -1.06768   0.00000  -0.00017  -0.00034  -0.00051  -1.06819
    D6       -3.09969   0.00000  -0.00023  -0.00037  -0.00059  -3.10028
    D7       -1.07397   0.00000  -0.00028  -0.00062  -0.00090  -1.07487
    D8        3.10136   0.00000  -0.00027  -0.00042  -0.00069   3.10068
    D9        1.06936   0.00000  -0.00033  -0.00044  -0.00077   1.06858
   D10       -1.74888  -0.00001  -0.00487  -0.00461  -0.00948  -1.75836
   D11        1.31716  -0.00001  -0.00563  -0.00394  -0.00958   1.30758
   D12        0.36798  -0.00001  -0.00478  -0.00469  -0.00948   0.35850
   D13       -2.84917   0.00000  -0.00555  -0.00402  -0.00957  -2.85874
   D14        2.39441  -0.00001  -0.00479  -0.00476  -0.00955   2.38486
   D15       -0.82274  -0.00001  -0.00555  -0.00409  -0.00965  -0.83239
   D16        3.06768   0.00002  -0.00082   0.00054  -0.00028   3.06740
   D17       -0.06534  -0.00001  -0.00092  -0.00054  -0.00146  -0.06680
   D18       -0.00857   0.00002  -0.00015  -0.00004  -0.00019  -0.00876
   D19        3.14159  -0.00001  -0.00025  -0.00112  -0.00137   3.14022
   D20       -3.07882  -0.00001   0.00092  -0.00063   0.00029  -3.07853
   D21        0.06920  -0.00001   0.00005  -0.00050  -0.00045   0.06876
   D22        0.00443  -0.00001   0.00032  -0.00011   0.00021   0.00464
   D23       -3.13074  -0.00001  -0.00055   0.00002  -0.00052  -3.13126
   D24        0.00965  -0.00002  -0.00007   0.00017   0.00010   0.00975
   D25       -3.07043  -0.00002   0.00092   0.00101   0.00193  -3.06850
   D26       -3.13993   0.00000   0.00002   0.00117   0.00120  -3.13873
   D27        0.06317   0.00000   0.00101   0.00202   0.00303   0.06620
   D28        0.00152   0.00000  -0.00038   0.00022  -0.00016   0.00136
   D29        3.14004   0.00000  -0.00068   0.00019  -0.00049   3.13955
   D30        3.13667  -0.00001   0.00049   0.00009   0.00058   3.13724
   D31       -0.00799   0.00000   0.00019   0.00005   0.00025  -0.00775
   D32       -0.00671   0.00001   0.00027  -0.00024   0.00004  -0.00667
   D33        3.07318   0.00001  -0.00074  -0.00109  -0.00183   3.07135
   D34        3.13799   0.00001   0.00058  -0.00020   0.00038   3.13837
   D35       -0.06530   0.00001  -0.00044  -0.00105  -0.00149  -0.06679
   D36        1.03202  -0.00002  -0.00139  -0.00021  -0.00160   1.03042
   D37        2.95466   0.00004  -0.00087   0.00059  -0.00029   2.95436
   D38       -0.99227   0.00000  -0.00138  -0.00001  -0.00138  -0.99365
   D39       -2.03575  -0.00002  -0.00019   0.00081   0.00061  -2.03514
   D40       -0.11312   0.00003   0.00033   0.00160   0.00192  -0.11120
   D41        2.22314  -0.00001  -0.00018   0.00100   0.00084   2.22397
   D42       -1.05177   0.00000  -0.00026   0.00028   0.00002  -1.05175
   D43        1.05906   0.00000  -0.00016  -0.00004  -0.00019   1.05887
   D44        3.08918   0.00000  -0.00024   0.00011  -0.00013   3.08905
   D45       -3.13678  -0.00001  -0.00043   0.00028  -0.00015  -3.13693
   D46       -1.02595   0.00000  -0.00033  -0.00003  -0.00037  -1.02632
   D47        1.00417   0.00000  -0.00042   0.00012  -0.00030   1.00387
   D48        1.06086  -0.00001  -0.00033   0.00033  -0.00001   1.06086
   D49       -3.11149   0.00000  -0.00023   0.00001  -0.00022  -3.11171
   D50       -1.08137   0.00000  -0.00032   0.00016  -0.00016  -1.08153
   D51        1.54528   0.00000   0.00484   0.00581   0.01066   1.55594
   D52       -1.51547   0.00002   0.00454   0.00575   0.01029  -1.50518
   D53       -0.57213   0.00001   0.00473   0.00599   0.01072  -0.56141
   D54        2.65030   0.00003   0.00443   0.00593   0.01035   2.66065
   D55       -2.59770   0.00000   0.00484   0.00600   0.01083  -2.58686
   D56        0.62474   0.00002   0.00454   0.00593   0.01047   0.63520
   D57       -3.06988   0.00000  -0.00056  -0.00011  -0.00066  -3.07055
   D58        0.05033   0.00001  -0.00034  -0.00002  -0.00035   0.04997
   D59        0.00199  -0.00002  -0.00029  -0.00006  -0.00035   0.00164
   D60        3.12220  -0.00001  -0.00007   0.00004  -0.00004   3.12217
   D61        3.07831   0.00001   0.00045   0.00030   0.00075   3.07905
   D62       -0.06442   0.00000   0.00056  -0.00012   0.00043  -0.06399
   D63       -0.00071   0.00002   0.00021   0.00025   0.00046  -0.00026
   D64        3.13974   0.00001   0.00032  -0.00018   0.00014   3.13989
   D65       -0.00256   0.00002   0.00027  -0.00015   0.00012  -0.00244
   D66        3.08950   0.00000  -0.00016  -0.00024  -0.00040   3.08911
   D67       -3.12431   0.00001   0.00007  -0.00023  -0.00016  -3.12448
   D68       -0.03225  -0.00001  -0.00036  -0.00032  -0.00068  -0.03293
   D69       -0.00088  -0.00001  -0.00005  -0.00035  -0.00040  -0.00128
   D70        3.14103  -0.00001   0.00042  -0.00032   0.00009   3.14112
   D71       -3.14133   0.00000  -0.00016   0.00008  -0.00009  -3.14142
   D72        0.00058   0.00000   0.00030   0.00010   0.00041   0.00098
   D73        0.00207   0.00000  -0.00013   0.00030   0.00017   0.00224
   D74       -3.08869   0.00001   0.00030   0.00040   0.00070  -3.08799
   D75       -3.13984  -0.00001  -0.00060   0.00028  -0.00033  -3.14017
   D76        0.05258   0.00000  -0.00017   0.00037   0.00020   0.05278
   D77       -0.67683   0.00003   0.00299  -0.00057   0.00242  -0.67441
   D78       -2.65085   0.00001   0.00184  -0.00081   0.00103  -2.64982
   D79        1.18912   0.00002   0.00224   0.00353   0.00578   1.19490
   D80        2.40468   0.00001   0.00247  -0.00068   0.00179   2.40647
   D81        0.43066   0.00000   0.00133  -0.00092   0.00040   0.43106
   D82       -2.01256   0.00001   0.00172   0.00342   0.00515  -2.00741
   D83       -1.05948   0.00000  -0.00153   0.00093  -0.00061  -1.06009
   D84        3.09567  -0.00001  -0.00137   0.00083  -0.00054   3.09513
   D85        1.06908   0.00001  -0.00120   0.00065  -0.00055   1.06854
   D86        1.06678   0.00000  -0.00176   0.00102  -0.00074   1.06604
   D87       -1.06126  -0.00001  -0.00160   0.00092  -0.00067  -1.06193
   D88       -3.08785   0.00000  -0.00142   0.00075  -0.00068  -3.08852
   D89       -3.13804   0.00000  -0.00155   0.00098  -0.00057  -3.13861
   D90        1.01710  -0.00001  -0.00139   0.00089  -0.00050   1.01660
   D91       -1.00948   0.00001  -0.00121   0.00071  -0.00051  -1.00999
   D92        0.00957   0.00000   0.00071   0.00046   0.00116   0.01073
   D93       -3.13117  -0.00002   0.00100   0.00029   0.00129  -3.12988
   D94        2.13972   0.00001   0.00049   0.00060   0.00109   2.14081
   D95       -1.00102  -0.00001   0.00078   0.00044   0.00122  -0.99980
   D96       -2.12099   0.00000   0.00044   0.00066   0.00111  -2.11989
   D97        1.02145  -0.00001   0.00073   0.00050   0.00123   1.02269
   D98        3.14038   0.00000   0.00044  -0.00013   0.00031   3.14069
   D99        0.00060   0.00000   0.00081   0.00002   0.00083   0.00143
   D100      -0.00195   0.00002   0.00019   0.00001   0.00020  -0.00176
   D101       3.14145   0.00002   0.00056   0.00016   0.00072  -3.14101
   D102      -3.14079   0.00000  -0.00047   0.00032  -0.00015  -3.14094
   D103       0.00591   0.00000  -0.00017  -0.00033  -0.00050   0.00541
   D104       0.00146  -0.00001  -0.00025   0.00019  -0.00005   0.00141
   D105      -3.13502  -0.00001   0.00005  -0.00046  -0.00040  -3.13543
   D106       0.00175  -0.00002  -0.00006  -0.00021  -0.00027   0.00148
   D107      -3.12175  -0.00001  -0.00068  -0.00114  -0.00182  -3.12357
   D108      -3.14152  -0.00002  -0.00040  -0.00035  -0.00075   3.14091
   D109       0.01816   0.00000  -0.00102  -0.00128  -0.00231   0.01585
   D110      -0.00041   0.00000   0.00022  -0.00034  -0.00012  -0.00053
   D111      -3.13195  -0.00001   0.00037  -0.00074  -0.00037  -3.13232
   D112       3.13608   0.00000  -0.00008   0.00031   0.00023   3.13631
   D113       0.00454  -0.00001   0.00006  -0.00009  -0.00002   0.00452
   D114      -0.00080   0.00001  -0.00010   0.00033   0.00023  -0.00057
   D115       3.12163   0.00000   0.00057   0.00131   0.00187   3.12351
   D116       3.13057   0.00002  -0.00025   0.00074   0.00049   3.13106
   D117      -0.03018   0.00000   0.00042   0.00172   0.00213  -0.02804
   D118      -1.05473  -0.00002   0.00026  -0.00129  -0.00104  -1.05577
   D119       0.93819  -0.00004  -0.00067  -0.00246  -0.00313   0.93506
   D120      -3.06432  -0.00002  -0.00019  -0.00651  -0.00669  -3.07101
   D121       2.10918  -0.00001  -0.00051  -0.00243  -0.00296   2.10622
   D122      -2.18109  -0.00002  -0.00144  -0.00360  -0.00505  -2.18613
   D123       0.09959   0.00000  -0.00096  -0.00765  -0.00860   0.09099
   D124      -0.49528  -0.00001   0.00167  -0.00579  -0.00412  -0.49940
   D125      -2.47850   0.00003   0.00326  -0.00582  -0.00256  -2.48106
   D126       1.58284  -0.00002   0.00281  -0.00247   0.00034   1.58317
   D127       2.75951  -0.00001   0.00178  -0.00720  -0.00542   2.75409
   D128       0.77629   0.00003   0.00336  -0.00723  -0.00387   0.77242
   D129      -1.44556  -0.00002   0.00291  -0.00388  -0.00097  -1.44653
         Item               Value     Threshold  Converged?
 Maximum Force            0.000088     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.037910     0.001800     NO 
 RMS     Displacement     0.007535     0.001200     NO 
 Predicted change in Energy=-1.544884D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.252162   -3.155513    1.612786
      3          6           0       -2.008687   -2.650015    0.937400
      4          6           0       -1.804706   -1.621351    0.035087
      5          7           0       -0.726452   -3.149057    1.211877
      6          6           0        0.202218   -2.439344    0.504084
      7          7           0       -0.421221   -1.485733   -0.228833
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.145326    4.388676    1.160386
     10          6           0       -1.149860    3.544404    0.414360
     11          6           0       -1.225881    2.252839   -0.073093
     12          7           0        0.167063    3.952363    0.148112
     13          6           0        0.844514    2.943525   -0.471749
     14          7           0        0.020041    1.877149   -0.624557
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.706754   -0.008927    0.997524
     17          6           0        4.576968   -0.102976    0.007261
     18          6           0        3.207350    0.032416    0.154556
     19          7           0        4.770034   -0.371793   -1.356676
     20          6           0        3.560783   -0.393277   -1.995092
     21          7           0        2.574577   -0.148797   -1.101355
     22          1           0       -4.311201   -3.028725    3.517435
     23          1           0       -3.414196   -1.552995    3.113410
     24          1           0       -2.552343   -2.990991    3.703942
     25          1           0       -4.121332   -2.826576    1.032896
     26          1           0       -3.266983   -4.253801    1.599819
     27          1           0       -2.544470   -0.984107   -0.423041
     28          1           0       -0.522427   -3.921969    1.836302
     29          1           0        1.264641   -2.618015    0.535145
     30          1           0       -2.234200    3.167791    2.989290
     31          1           0       -2.792027    4.838508    3.196557
     32          1           0       -1.058322    4.497670    3.080526
     33          1           0       -3.153654    4.118779    0.827484
     34          1           0       -2.006544    5.446872    0.901658
     35          1           0       -2.067281    1.579970   -0.047950
     36          1           0        0.553354    4.861196    0.381360
     37          1           0        1.874404    2.998782   -0.784960
     38          1           0        4.691189    1.235135    2.497102
     39          1           0        4.570837   -0.517136    2.807932
     40          1           0        6.087181    0.339994    3.108827
     41          1           0        6.278354   -0.948296    0.984450
     42          1           0        6.402767    0.780644    0.678937
     43          1           0        2.649284    0.243854    1.052387
     44          1           0        5.668513   -0.530409   -1.800666
     45          1           0        3.427417   -0.586391   -3.047347
     46          8           0       -0.593556   -0.386477   -3.267483
     47          1           0       -0.954654   -1.264082   -3.508034
     48          1           0       -0.709846    0.255238   -3.996265
     49         42           0        0.491490   -0.011756   -1.425036
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554165   0.000000
     3  C    2.542641   1.502632   0.000000
     4  C    3.577057   2.633993   1.383447   0.000000
     5  N    3.284659   2.557338   1.403035   2.209378   0.000000
     6  C    4.418145   3.697953   2.262796   2.217389   1.366415
     7  N    4.588178   3.767486   2.288165   1.414947   2.221589
     8  C    6.996060   7.541012   7.081640   6.414871   7.621765
     9  C    7.397328   7.638360   7.043547   6.123949   7.670285
    10  C    7.100937   7.123538   6.275507   5.220891   6.754090
    11  C    6.212383   6.016500   5.066740   3.918684   5.575038
    12  N    8.046717   8.022360   6.996302   5.913284   7.236030
    13  C    7.857107   7.637166   6.435382   5.302202   6.513224
    14  N    6.764618   6.406302   5.201025   4.000542   5.403007
    15  C    9.117421   9.185089   7.948331   7.669068   6.977918
    16  C    9.691769   9.515341   8.155181   7.742623   7.161878
    17  C    8.903614   8.555172   7.122037   6.559878   6.233456
    18  C    7.692067   7.349464   5.917374   5.279197   5.168607
    19  N    9.556183   8.995690   7.510269   6.835613   6.672483
    20  C    8.889978   8.189198   6.686657   5.866708   6.021575
    21  N    7.694336   7.096322   5.605258   4.757944   5.024877
    22  H    1.095066   2.182963   3.478731   4.515525   4.263860
    23  H    1.096189   2.201407   2.813171   3.474365   3.658854
    24  H    1.097293   2.211277   2.839996   3.986900   3.093420
    25  H    2.179187   1.095413   2.122160   2.795523   3.414856
    26  H    2.184167   1.098464   2.143418   3.393587   2.797366
    27  H    3.964387   3.059481   2.216554   1.078523   3.265755
    28  H    3.368817   2.844093   2.152873   3.190840   1.014360
    29  H    5.297912   4.674582   3.298107   3.265622   2.168968
    30  H    5.929160   6.550968   6.173165   5.643374   6.733132
    31  H    7.510991   8.162378   7.861003   7.259440   8.485679
    32  H    7.514799   8.095579   7.522338   6.875624   7.878732
    33  H    7.134378   7.317221   6.865828   5.949509   7.672060
    34  H    8.494358   8.721141   8.096966   7.124007   8.696256
    35  H    5.419340   5.156238   4.343630   3.213145   5.074316
    36  H    8.896888   8.959128   7.955596   6.906791   8.154251
    37  H    8.628235   8.360993   7.067802   5.962714   6.967620
    38  H    8.979237   9.119025   7.900341   7.511170   7.086873
    39  H    8.239880   8.341985   7.165067   7.039567   6.126635
    40  H    9.931623  10.083651   8.899344   8.693482   7.886538
    41  H   10.031374   9.802925   8.460089   8.166404   7.345909
    42  H   10.643614  10.468192   9.087837   8.575939   8.157961
    43  H    6.990063   6.833506   5.484924   4.934766   4.788828
    44  H   10.498423   9.905618   8.421944   7.772332   7.538455
    45  H    9.388425   8.540141   7.048970   6.160166   6.477876
    46  O    7.289765   6.209088   4.980687   3.728105   5.264426
    47  H    7.153029   5.922740   4.774272   3.661138   5.087510
    48  H    8.099170   7.039747   5.870991   4.579531   6.222077
    49  Mo   6.498419   5.755562   4.335020   3.161529   4.275436
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354702   0.000000
     8  C    7.353452   6.606518   0.000000
     9  C    7.250072   6.277830   1.553938   0.000000
    10  C    6.135259   5.123172   2.543861   1.503431   0.000000
    11  C    4.938539   3.827355   3.491541   2.632234   1.382582
    12  N    6.401708   5.482796   3.388034   2.561682   1.404138
    13  C    5.508182   4.612962   4.474309   3.700200   2.263575
    14  N    4.465325   3.414716   4.556399   3.765980   2.286429
    15  C    6.030512   6.489429   8.270319   8.535590   7.443361
    16  C    6.037410   6.421603   8.988483   9.001144   7.744636
    17  C    4.984364   5.191305   8.349079   8.166632   6.801887
    18  C    3.906736   3.951998   7.177754   6.974227   5.602396
    19  N    5.348097   5.427893   9.159669   8.764695   7.315621
    20  C    4.659639   4.491046   8.640749   8.086026   6.595525
    21  N    3.667714   3.394628   7.402105   6.926877   5.459721
    22  H    5.458809   5.616697   7.627291   8.078646   7.926486
    23  H    4.546718   4.486983   5.936082   6.381833   6.196416
    24  H    4.258052   4.719555   7.286673   7.816317   7.449812
    25  H    4.372948   4.132874   7.522005   7.482026   7.057027
    26  H    4.065495   4.370873   8.620502   8.726031   8.166978
    27  H    3.243697   2.190327   6.080214   5.615456   4.811818
    28  H    2.120871   3.195352   8.317026   8.494557   7.626423
    29  H    1.077790   2.169759   7.889940   7.817450   6.619654
    30  H    6.599419   5.941253   1.096266   2.200761   2.819202
    31  H    8.317573   7.572981   1.095155   2.183245   3.480235
    32  H    7.506608   6.867231   1.097033   2.209162   2.832938
    33  H    7.373970   6.323966   2.177987   1.095624   2.125034
    34  H    8.199335   7.200852   2.184373   1.098171   2.142604
    35  H    4.648683   3.484361   3.803207   3.058594   2.216843
    36  H    7.310009   6.450243   3.544270   2.848338   2.153129
    37  H    5.833614   5.068535   5.383549   4.677009   3.298825
    38  H    6.133904   6.400826   7.366976   7.646540   6.617280
    39  H    5.299757   5.922901   8.131786   8.478693   7.412939
    40  H    7.010149   7.538736   9.015594   9.378829   8.360811
    41  H    6.274823   6.829729   9.941483   9.973596   8.699869
    42  H    6.988970   7.247573   9.339140   9.290834   8.046772
    43  H    3.672645   3.749799   6.362472   6.338730   5.072888
    44  H    6.231877   6.361459  10.111038   9.696459   8.246250
    45  H    5.142763   4.854364   9.273021   8.573902   7.070951
    46  O    4.367177   3.235963   7.670854   6.694483   5.414542
    47  H    4.337820   3.329690   8.347928   7.427350   6.208447
    48  H    5.324075   4.160268   7.890643   6.762912   5.519587
    49  Mo   3.114220   2.106312   6.424231   5.744650   4.327086
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208530   0.000000
    13  C    2.218673   1.364156   0.000000
    14  N    1.413356   2.219267   1.356563   0.000000
    15  C    7.198713   6.657381   5.895046   6.246963   0.000000
    16  C    7.370429   6.863053   5.875126   6.207023   1.543204
    17  C    6.263336   5.992735   4.841676   5.008560   2.542559
    18  C    4.963430   4.960784   3.801290   3.764173   3.056320
    19  N    6.669878   6.492307   5.213840   5.306239   3.874682
    20  C    5.797255   5.915678   4.564311   4.423806   4.780967
    21  N    4.611795   4.916991   3.598885   3.295064   4.441390
    22  H    7.092673   8.952249   8.840970   7.744892  10.153075
    23  H    5.424657   7.206065   7.156024   6.126359   8.858961
    24  H    6.597214   8.261310   8.012085   7.003702   8.533308
    25  H    5.950404   8.070142   7.760004   6.482527   9.949830
    26  H    7.021474   9.013393   8.543846   7.303487   9.663876
    27  H    3.512685   5.661038   5.187859   3.847611   8.376011
    28  H    6.501453   8.082728   7.370932   6.322964   7.145840
    29  H    5.504350   6.672656   5.667545   4.806292   5.263482
    30  H    3.351423   3.801830   4.637625   4.450534   8.019498
    31  H    4.452989   4.339872   5.501987   5.592699   9.255374
    32  H    3.874617   3.224591   4.319122   4.664509   7.596648
    33  H    2.830032   3.393582   4.365155   4.147971   9.357041
    34  H    3.429494   2.743348   4.035038   4.379418   9.020669
    35  H    1.077654   3.264809   3.243060   2.185796   7.814049
    36  H    3.189942   1.014694   2.118970   3.193873   6.859325
    37  H    3.267255   2.166784   1.077881   2.173121   5.385426
    38  H    6.530952   5.776574   5.150687   5.654782   1.097106
    39  H    7.040951   6.815004   6.051277   6.182582   1.097011
    40  H    8.201491   7.540746   6.861811   7.287743   1.094366
    41  H    8.226737   7.878058   6.840570   7.052555   2.172381
    42  H    7.805714   7.016095   6.074233   6.606104   2.172539
    43  H    4.507729   4.553259   3.587255   3.520328   2.925204
    44  H    7.633062   7.359275   6.091404   6.251784   4.335464
    45  H    6.209718   6.437480   5.075963   4.852747   5.835095
    46  O    4.191652   5.574079   4.579638   3.533491   8.175676
    47  H    4.923526   6.468148   5.491811   4.373991   8.712986
    48  H    4.432604   5.622594   4.697355   3.812053   8.752682
    49  Mo   3.147300   4.277181   3.125230   2.104992   6.116354
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505285   0.000000
    18  C    2.638053   1.384153   0.000000
    19  N    2.559565   1.403518   2.211151   0.000000
    20  C    3.702522   2.264139   2.219711   1.367598   0.000000
    21  N    3.772981   2.289257   1.417939   2.221474   1.353196
    22  H   10.762367   9.994042   8.786817  10.643546   9.965023
    23  H    9.489618   8.695368   7.423828   9.399922   8.723078
    24  H    9.188584   8.534234   7.410343   9.278322   8.751995
    25  H   10.224073   9.172260   7.915485   9.528506   8.608401
    26  H    9.945334   9.016272   7.897939   9.402367   8.628177
    27  H    8.429216   7.188632   5.869444   7.399228   6.332026
    28  H    7.403928   6.628268   5.690050   7.128044   6.618449
    29  H    5.172379   4.192326   3.308134   4.572996   4.077234
    30  H    8.781652   8.122956   6.890338   8.970807   8.432503
    31  H   10.028093   9.428253   8.267092  10.250070   9.730519
    32  H    8.391338   7.897303   6.833429   8.796032   8.427301
    33  H    9.776180   8.846383   7.590360   9.365929   8.567920
    34  H    9.448275   8.656985   7.553754   9.212977   8.572843
    35  H    8.003326   6.854298   5.500697   7.229870   6.273769
    36  H    7.117253   6.400971   5.514731   6.941566   6.503971
    37  H    5.187529   4.189554   3.385079   4.480213   3.976727
    38  H    2.197224   2.828939   3.022554   4.176127   4.910127
    39  H    2.196852   2.831135   3.033398   4.171902   4.909643
    40  H    2.173493   3.478028   4.137118   4.709802   5.741983
    41  H    1.099687   2.136394   3.328901   2.843986   4.070738
    42  H    1.099706   2.136697   3.323478   2.852656   4.074971
    43  H    3.068392   2.220033   1.078074   3.268056   3.244056
    44  H    2.846625   2.154708   3.193272   1.014667   2.121116
    45  H    4.678656   3.299362   3.268568   2.169572   1.078109
    46  O    7.617528   6.126878   5.131540   5.693812   4.344831
    47  H    8.139399   6.656148   5.693659   6.180338   4.841123
    48  H    8.135138   6.641306   5.711689   6.114711   4.760624
    49  Mo   5.750459   4.330234   3.142127   4.294211   3.145010
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.777308   0.000000
    23  H    7.456636   1.773593   0.000000
    24  H    7.579858   1.769121   1.777456   0.000000
    25  H    7.520687   2.499969   2.539801   3.102135   0.000000
    26  H    7.633559   2.503687   3.099513   2.555921   1.757352
    27  H    5.230917   4.777986   3.685993   4.589077   2.828593
    28  H    5.697200   4.240153   3.950364   2.911246   3.846747
    29  H    3.238997   6.336619   5.447315   4.974911   5.412944
    30  H    7.131442   6.556651   4.867609   6.208263   6.581883
    31  H    8.493862   8.018990   6.422251   7.849582   8.074775
    32  H    7.230196   8.210891   6.493209   7.661643   8.198744
    33  H    7.399004   7.724155   6.120651   7.693140   7.015451
    34  H    7.504015   9.164578   7.474723   8.907762   8.540463
    35  H    5.064104   6.243974   4.650145   5.933435   4.980462
    36  H    5.602126   9.785178   8.021683   9.074235   9.021032
    37  H    3.240000   9.648997   7.992825   8.696189   8.555013
    38  H    4.398204  10.013221   8.593647   8.472624   9.813355
    39  H    4.404911   9.257541   8.057733   7.593581   9.167228
    40  H    5.504810  10.938079   9.688116   9.278523  10.888085
    41  H    4.325245  11.085255   9.942015   9.463057  10.568054
    42  H    4.323001  11.719960  10.380043  10.176928  11.130768
    43  H    2.190515   8.076793   6.651486   6.674720   7.434323
    44  H    3.194856  11.580953  10.377352  10.194981  10.447130
    45  H    2.169265  10.437795   9.257264   9.333784   8.868508
    46  O    3.845214   8.175419   7.073371   7.695524   6.073924
    47  H    4.414911   7.983582   7.069394   7.586001   5.752328
    48  H    4.396725   8.955995   7.818613   8.557218   6.813830
    49  Mo   2.112535   7.523028   6.182822   6.666871   5.936562
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.912146   0.000000
    28  H    2.774639   4.221886   0.000000
    29  H    4.934060   4.254069   2.566499   0.000000
    30  H    7.620846   5.383170   7.384054   7.193071   0.000000
    31  H    9.243659   6.860438   9.151357   8.896033   1.773535
    32  H    9.146525   6.673342   8.527931   7.906206   1.777523
    33  H    8.408891   5.289079   8.520253   8.061711   2.534399
    34  H    9.807099   6.587995   9.531598   8.710763   3.099072
    35  H    6.179588   2.634937   6.017335   5.391177   3.431306
    36  H    9.958051   6.664168   8.967617   7.514531   4.176048
    37  H    9.204401   5.959936   7.778985   5.801974   5.581591
    38  H    9.709070   8.112153   7.363028   5.516998   7.206831
    39  H    8.766620   7.828463   6.203087   4.528817   7.740807
    40  H   10.529978   9.419805   7.966842   6.215348   8.789545
    41  H   10.120203   8.934458   7.471212   5.303504   9.665667
    42  H   10.940646   9.185954   8.450585   6.162134   9.253832
    43  H    7.451899   5.537134   5.294182   3.221036   6.012438
    44  H   10.260119   8.340071   7.940904   5.404462   9.953554
    45  H    8.936501   6.535182   7.111778   4.651811   9.087837
    46  O    6.767130   3.500583   6.209137   4.784625   7.380497
    47  H    6.354168   3.481822   5.984405   4.806839   7.968310
    48  H    7.628010   4.203541   7.176561   5.717330   7.720402
    49  Mo   6.424236   3.341633   5.191736   3.351516   6.084831
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770697   0.000000
    33  H    2.502256   3.100028   0.000000
    34  H    2.500731   2.558824   1.756472   0.000000
    35  H    4.655120   4.395262   2.896919   3.982258   0.000000
    36  H    4.372348   3.164672   3.806851   2.677088   4.221193
    37  H    6.404112   5.078339   5.397753   4.888720   4.253598
    38  H    8.334990   6.636369   8.523179   8.071171   7.230015
    39  H    9.112942   7.543872   9.223970   9.081036   7.524528
    40  H    9.954128   8.267121  10.240936   9.821415   8.831649
    41  H   10.984185   9.374374  10.708065  10.466354   8.781093
    42  H   10.360932   8.674778  10.123754   9.619761   8.538677
    43  H    7.437484   5.996218   6.981383   6.983613   5.024134
    44  H   11.197243   9.713801  10.312747  10.096383   8.207815
    45  H   10.348785   9.138948   8.970142   9.029000   6.624290
    46  O    8.597532   8.022974   6.604558   7.307957   4.050207
    47  H    9.250356   8.753151   7.253104   8.098689   4.615057
    48  H    8.779438   8.258368   6.645879   7.254250   4.380267
    49  Mo   7.460942   6.560253   5.951658   6.438190   3.313195
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563993   0.000000
    38  H    5.894605   4.670830   0.000000
    39  H    7.138268   5.704497   1.783691   0.000000
    40  H    7.648764   6.322833   1.767563   1.767628   0.000000
    41  H    8.178603   6.172925   3.094281   2.535074   2.491830
    42  H    7.138284   5.250638   2.538067   3.093998   2.489606
    43  H    5.114982   3.400868   2.690579   2.711717   4.007160
    44  H    7.745676   5.280351   4.747959   4.737535   5.003599
    45  H    7.049289   4.514832   5.971264   5.966280   6.769861
    46  O    6.493652   4.869674   7.986776   7.974878   9.263764
    47  H    7.410837   5.795750   8.612972   8.424986   9.795067
    48  H    6.478744   4.951552   8.502658   8.647501   9.833062
    49  Mo   5.197360   3.374239   5.880083   5.900381   7.210506
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760127   0.000000
    43  H    3.820470   3.810019   0.000000
    44  H    2.881563   2.899382   4.225534   0.000000
    45  H    4.951182   4.960512   4.254717   2.565124   0.000000
    46  O    8.100476   8.116953   5.438253   6.433178   4.031953
    47  H    8.520477   8.708804   6.004971   6.878934   4.458032
    48  H    8.665504   8.527768   6.064056   6.791271   4.327324
    49  Mo   6.338022   6.324381   3.295305   5.216481   3.403200
                   46         47         48         49
    46  O    0.000000
    47  H    0.979004   0.000000
    48  H    0.977980   1.614507   0.000000
    49  Mo   2.170795   2.828168   2.850564   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.654064   -2.486775    2.229411
      2          6           0       -4.238885   -3.050075    0.841698
      3          6           0       -2.847847   -2.641696    0.446547
      4          6           0       -2.385506   -1.657821   -0.409114
      5          7           0       -1.691610   -3.205810    1.006368
      6          6           0       -0.586787   -2.576249    0.506259
      7          7           0       -0.971969   -1.612842   -0.364773
      8          6           0       -2.824663    4.262650    2.021060
      9          6           0       -2.573324    4.396344    0.493422
     10          6           0       -1.495843    3.470278    0.001750
     11          6           0       -1.547140    2.169731   -0.464596
     12          7           0       -0.128956    3.790808    0.023735
     13          6           0        0.600652    2.723526   -0.411585
     14          7           0       -0.237902    1.702984   -0.720756
     15          6           0        4.059985   -0.094272    3.441284
     16          6           0        4.822825   -0.458797    2.150286
     17          6           0        3.932893   -0.519507    0.937760
     18          6           0        2.575894   -0.298846    0.777319
     19          7           0        4.401307   -0.845040   -0.344612
     20          6           0        3.361869   -0.816816   -1.232922
     21          7           0        2.222268   -0.484727   -0.583177
     22          1           0       -5.677790   -2.797047    2.463689
     23          1           0       -4.620479   -1.391131    2.237579
     24          1           0       -4.003455   -2.856640    3.031880
     25          1           0       -4.937250   -2.690281    0.078307
     26          1           0       -4.321679   -4.145398    0.847718
     27          1           0       -2.964471   -0.993942   -1.031431
     28          1           0       -1.679410   -3.967906    1.675687
     29          1           0        0.429340   -2.815997    0.773913
     30          1           0       -3.138387    3.245145    2.281940
     31          1           0       -3.618511    4.951834    2.327973
     32          1           0       -1.927141    4.505823    2.603128
     33          1           0       -3.499940    4.175198   -0.047751
     34          1           0       -2.313095    5.435214    0.250501
     35          1           0       -2.415528    1.548785   -0.611795
     36          1           0        0.255156    4.682673    0.318078
     37          1           0        1.675445    2.707479   -0.491523
     38          1           0        3.587133    0.892720    3.364478
     39          1           0        3.288481   -0.837955    3.676126
     40          1           0        4.754814   -0.061910    4.286153
     41          1           0        5.321360   -1.430087    2.282074
     42          1           0        5.621293    0.277250    1.976971
     43          1           0        1.850142   -0.024785    1.525930
     44          1           0        5.362839   -1.071140   -0.576744
     45          1           0        3.449276   -1.037102   -2.284661
     46          8           0       -0.404954   -0.608392   -3.388187
     47          1           0       -0.760917   -1.470830   -3.684732
     48          1           0       -0.317442    0.014125   -4.137359
     49         42           0        0.273513   -0.236300   -1.359990
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1881542      0.1493061      0.1178635
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.8710368557 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51056.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000482    0.000470   -0.001617 Ang=   0.20 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587017     A.U. after   15 cycles
            NFock= 15  Conv=0.99D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51056.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000007075   -0.000018079   -0.000016940
      3        6          -0.000011061   -0.000009792   -0.000016140
      4        6           0.000054436    0.000015199    0.000020669
      5        7          -0.000011767    0.000003046    0.000051180
      6        6           0.000028362    0.000031620   -0.000034442
      7        7          -0.000029829   -0.000035083   -0.000010246
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000009635    0.000006452    0.000000611
     10        6          -0.000041079   -0.000005756   -0.000027180
     11        6           0.000042348   -0.000006743    0.000013443
     12        7           0.000008518    0.000013745    0.000016895
     13        6           0.000024209   -0.000038734    0.000022497
     14        7          -0.000052727   -0.000007666   -0.000039473
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000003381   -0.000000996   -0.000000675
     17        6          -0.000021334   -0.000080793   -0.000012107
     18        6           0.000011865    0.000079647   -0.000010821
     19        7           0.000041542    0.000043900    0.000013767
     20        6          -0.000020473   -0.000032710    0.000046939
     21        7          -0.000043188   -0.000106214   -0.000079773
     22        1           0.000002948    0.000002724   -0.000001524
     23        1          -0.000000577    0.000003852   -0.000006574
     24        1           0.000002561   -0.000002367   -0.000002867
     25        1          -0.000004252    0.000001644    0.000005358
     26        1           0.000005264    0.000006313    0.000001341
     27        1          -0.000009096    0.000007872   -0.000001412
     28        1          -0.000001088   -0.000000915    0.000000042
     29        1          -0.000000758   -0.000010622   -0.000004167
     30        1          -0.000001126   -0.000000709    0.000001942
     31        1          -0.000008407    0.000003189    0.000009116
     32        1          -0.000012978   -0.000001828   -0.000001931
     33        1          -0.000006465    0.000000109    0.000006614
     34        1          -0.000007713   -0.000007635   -0.000003358
     35        1          -0.000005654   -0.000004681    0.000000382
     36        1          -0.000003050   -0.000002836   -0.000001461
     37        1           0.000004951    0.000000988   -0.000009487
     38        1           0.000008985   -0.000009340   -0.000004089
     39        1           0.000006244    0.000001963    0.000000661
     40        1           0.000005130   -0.000000664    0.000011848
     41        1           0.000003081    0.000006202    0.000009285
     42        1           0.000004733    0.000000899    0.000002894
     43        1           0.000006221   -0.000005617    0.000002583
     44        1           0.000000528    0.000008678   -0.000001105
     45        1          -0.000007037    0.000016006    0.000001295
     46        8           0.000028076   -0.000044016    0.000046722
     47        1           0.000005026    0.000002621   -0.000001941
     48        1          -0.000000012    0.000021528   -0.000013193
     49       42          -0.000022058    0.000152606    0.000002027
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000152606 RMS     0.000025729

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000052104 RMS     0.000012855
 Search for a local minimum.
 Step number  30 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
                                                     25   26   27   28   29
                                                     30
 DE= -5.90D-07 DEPred=-1.54D-06 R= 3.82D-01
 Trust test= 3.82D-01 RLast= 4.07D-02 DXMaxT set to 1.81D+00
 ITU=  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00085   0.00110   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00256   0.00309   0.00409   0.00502   0.00741
     Eigenvalues ---    0.00754   0.01042   0.01244   0.01406   0.01427
     Eigenvalues ---    0.01471   0.01642   0.01810   0.01851   0.01879
     Eigenvalues ---    0.01904   0.01956   0.02043   0.02146   0.02208
     Eigenvalues ---    0.02251   0.02272   0.02304   0.02578   0.03027
     Eigenvalues ---    0.03962   0.03999   0.04048   0.04139   0.04400
     Eigenvalues ---    0.04948   0.05141   0.05314   0.05329   0.05348
     Eigenvalues ---    0.05367   0.05418   0.05453   0.05559   0.05565
     Eigenvalues ---    0.05586   0.09371   0.09428   0.09456   0.09631
     Eigenvalues ---    0.11655   0.12013   0.12859   0.12924   0.12972
     Eigenvalues ---    0.14506   0.14528   0.15227   0.15771   0.15919
     Eigenvalues ---    0.15978   0.15987   0.15991   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16003
     Eigenvalues ---    0.16009   0.16014   0.16026   0.16041   0.16080
     Eigenvalues ---    0.16132   0.16217   0.17510   0.20011   0.20793
     Eigenvalues ---    0.22059   0.22824   0.23000   0.23162   0.23260
     Eigenvalues ---    0.23889   0.24306   0.24320   0.24638   0.24998
     Eigenvalues ---    0.26105   0.27384   0.27514   0.28075   0.32008
     Eigenvalues ---    0.32220   0.32497   0.33719   0.33765   0.33767
     Eigenvalues ---    0.33793   0.33838   0.33932   0.34031   0.34044
     Eigenvalues ---    0.34089   0.34099   0.34144   0.34207   0.34253
     Eigenvalues ---    0.34290   0.34382   0.35776   0.36091   0.36198
     Eigenvalues ---    0.36336   0.36376   0.36406   0.38999   0.39721
     Eigenvalues ---    0.40265   0.42736   0.42970   0.43074   0.45205
     Eigenvalues ---    0.45403   0.45435   0.45568   0.45584   0.45635
     Eigenvalues ---    0.49480   0.49861   0.50371   0.53086   0.54134
     Eigenvalues ---    0.54444   0.54826   0.590601000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-1.35641410D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.16585   -0.03450   -0.30102    0.13337    0.03630
 Iteration  1 RMS(Cart)=  0.00331893 RMS(Int)=  0.00000413
 Iteration  2 RMS(Cart)=  0.00000666 RMS(Int)=  0.00000051
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000051
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00002   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00002   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00004   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00000   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00001   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93695   0.00001  -0.00001   0.00001  -0.00001   2.93694
    R2        2.06937   0.00000   0.00000  -0.00001  -0.00001   2.06936
    R3        2.07150   0.00000   0.00000   0.00001   0.00001   2.07150
    R4        2.07358   0.00000   0.00001   0.00001   0.00001   2.07359
    R5        2.83956   0.00001   0.00001   0.00001   0.00002   2.83959
    R6        2.07003   0.00000   0.00000   0.00000   0.00000   2.07003
    R7        2.07580  -0.00001   0.00001  -0.00002  -0.00001   2.07579
    R8        2.61434   0.00001  -0.00001   0.00002   0.00002   2.61435
    R9        2.65135   0.00000  -0.00003   0.00000  -0.00003   2.65132
   R10        2.67386  -0.00003   0.00002  -0.00003  -0.00001   2.67385
   R11        2.03811   0.00001   0.00001   0.00002   0.00002   2.03814
   R12        2.58215   0.00003   0.00003   0.00005   0.00009   2.58224
   R13        1.91686   0.00000   0.00000   0.00000  -0.00001   1.91686
   R14        2.56002  -0.00001  -0.00003  -0.00002  -0.00005   2.55996
   R15        2.03673   0.00000   0.00000   0.00000   0.00000   2.03673
   R16        3.98035   0.00000   0.00003   0.00007   0.00010   3.98045
   R17        2.93652   0.00000   0.00000   0.00001   0.00001   2.93652
   R18        2.07164   0.00000   0.00000   0.00001   0.00000   2.07164
   R19        2.06954   0.00001  -0.00001   0.00002   0.00001   2.06956
   R20        2.07309  -0.00001   0.00001  -0.00002  -0.00001   2.07308
   R21        2.84107   0.00000   0.00001   0.00001   0.00002   2.84109
   R22        2.07043   0.00000  -0.00001   0.00001   0.00000   2.07043
   R23        2.07524  -0.00001   0.00001  -0.00002  -0.00001   2.07524
   R24        2.61270  -0.00001   0.00000   0.00000  -0.00001   2.61269
   R25        2.65344   0.00002   0.00000   0.00004   0.00003   2.65347
   R26        2.67086  -0.00002  -0.00001  -0.00002  -0.00004   2.67082
   R27        2.03647   0.00001  -0.00001   0.00000  -0.00001   2.03646
   R28        2.57788   0.00002   0.00000   0.00003   0.00003   2.57791
   R29        1.91749   0.00000   0.00000  -0.00001   0.00000   1.91749
   R30        2.56353  -0.00001   0.00000  -0.00001  -0.00001   2.56352
   R31        2.03690   0.00001   0.00001   0.00002   0.00003   2.03693
   R32        3.97786  -0.00005   0.00016  -0.00019  -0.00002   3.97783
   R33        2.91623   0.00001  -0.00001   0.00001   0.00000   2.91623
   R34        2.07323  -0.00001   0.00001  -0.00003  -0.00002   2.07321
   R35        2.07305   0.00000   0.00001  -0.00002  -0.00001   2.07304
   R36        2.06805   0.00001  -0.00001   0.00003   0.00001   2.06807
   R37        2.84458   0.00003  -0.00001   0.00010   0.00009   2.84466
   R38        2.07811   0.00000   0.00000  -0.00002  -0.00002   2.07809
   R39        2.07814   0.00000   0.00000   0.00001   0.00001   2.07815
   R40        2.61567   0.00001   0.00001   0.00002   0.00003   2.61570
   R41        2.65226  -0.00002  -0.00001  -0.00003  -0.00003   2.65223
   R42        2.67952   0.00003   0.00003   0.00006   0.00009   2.67961
   R43        2.03727   0.00000   0.00001  -0.00001   0.00000   2.03726
   R44        2.58439   0.00003  -0.00002   0.00005   0.00003   2.58442
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55717  -0.00003  -0.00002  -0.00004  -0.00006   2.55711
   R47        2.03733   0.00000   0.00000  -0.00001   0.00000   2.03733
   R48        3.99211  -0.00001  -0.00012  -0.00004  -0.00016   3.99196
   R49        1.85005   0.00000  -0.00001  -0.00001  -0.00002   1.85003
   R50        1.84811   0.00002   0.00002   0.00003   0.00005   1.84817
   R51        4.10221  -0.00004   0.00043  -0.00010   0.00034   4.10254
    A1        1.91566   0.00000   0.00000   0.00003   0.00003   1.91569
    A2        1.93985  -0.00001   0.00003  -0.00005  -0.00002   1.93983
    A3        1.95242   0.00000   0.00000   0.00000   0.00000   1.95242
    A4        1.88625   0.00000  -0.00001   0.00001   0.00000   1.88625
    A5        1.87794   0.00000  -0.00002  -0.00001  -0.00002   1.87791
    A6        1.88945   0.00001  -0.00001   0.00002   0.00001   1.88946
    A7        1.96449   0.00002  -0.00005   0.00010   0.00005   1.96455
    A8        1.91018  -0.00001   0.00004  -0.00006  -0.00002   1.91015
    A9        1.91387   0.00000   0.00000  -0.00001  -0.00001   1.91385
   A10        1.89405   0.00000   0.00001  -0.00001   0.00000   1.89406
   A11        1.92007  -0.00001   0.00001  -0.00005  -0.00003   1.92004
   A12        1.85801   0.00001  -0.00001   0.00002   0.00001   1.85802
   A13        2.29870   0.00001   0.00000   0.00005   0.00005   2.29874
   A14        2.15160   0.00000  -0.00003  -0.00001  -0.00004   2.15156
   A15        1.83104  -0.00001   0.00003  -0.00002   0.00001   1.83105
   A16        1.91462   0.00001  -0.00002   0.00004   0.00002   1.91464
   A17        2.23349  -0.00001  -0.00002  -0.00005  -0.00007   2.23342
   A18        2.13506   0.00000   0.00004   0.00001   0.00005   2.13511
   A19        1.91245  -0.00001  -0.00002  -0.00002  -0.00004   1.91241
   A20        2.18373   0.00000   0.00002   0.00001   0.00002   2.18375
   A21        2.18699   0.00000   0.00000   0.00001   0.00001   2.18700
   A22        1.91037   0.00000   0.00001   0.00002   0.00003   1.91040
   A23        2.17599   0.00000  -0.00002  -0.00004  -0.00006   2.17592
   A24        2.19682   0.00001   0.00001   0.00002   0.00003   2.19685
   A25        1.85625   0.00001   0.00000  -0.00002  -0.00002   1.85623
   A26        2.21016   0.00002  -0.00002   0.00004   0.00001   2.21017
   A27        2.21484  -0.00002   0.00002  -0.00004  -0.00001   2.21483
   A28        1.93916   0.00000   0.00002   0.00001   0.00003   1.93919
   A29        1.91623   0.00001  -0.00002   0.00003   0.00002   1.91625
   A30        1.95003   0.00000  -0.00002   0.00003   0.00002   1.95004
   A31        1.88595   0.00000   0.00002  -0.00003  -0.00001   1.88593
   A32        1.88978   0.00000  -0.00002  -0.00001  -0.00003   1.88976
   A33        1.88058   0.00000   0.00001  -0.00004  -0.00003   1.88056
   A34        1.96538  -0.00003   0.00007   0.00002   0.00009   1.96547
   A35        1.90861   0.00001   0.00000   0.00000   0.00000   1.90861
   A36        1.91471   0.00001  -0.00002  -0.00001  -0.00003   1.91468
   A37        1.89680   0.00001  -0.00001  -0.00001  -0.00002   1.89678
   A38        1.91828   0.00001  -0.00005   0.00002  -0.00003   1.91825
   A39        1.85677  -0.00001   0.00001  -0.00003  -0.00002   1.85676
   A40        2.29580   0.00001   0.00004   0.00004   0.00008   2.29588
   A41        2.15548  -0.00001  -0.00003  -0.00002  -0.00005   2.15544
   A42        1.82981   0.00000  -0.00001  -0.00003  -0.00003   1.82978
   A43        1.91496   0.00000   0.00001   0.00003   0.00004   1.91500
   A44        2.23697   0.00000  -0.00002  -0.00003  -0.00005   2.23692
   A45        2.13106   0.00000   0.00001   0.00000   0.00001   2.13107
   A46        1.91459   0.00000   0.00000   0.00000   0.00000   1.91459
   A47        2.18180   0.00000  -0.00001   0.00000  -0.00001   2.18179
   A48        2.18679   0.00000   0.00001   0.00001   0.00002   2.18681
   A49        1.90784  -0.00001  -0.00001   0.00000   0.00000   1.90783
   A50        2.17563   0.00001   0.00000   0.00001   0.00001   2.17564
   A51        2.19972   0.00000   0.00000  -0.00001  -0.00001   2.19971
   A52        1.85757   0.00002   0.00000   0.00000   0.00000   1.85757
   A53        2.19486   0.00000   0.00004  -0.00008  -0.00005   2.19481
   A54        2.22952  -0.00001  -0.00004   0.00007   0.00003   2.22955
   A55        1.94657  -0.00001   0.00000  -0.00004  -0.00004   1.94653
   A56        1.94615   0.00000  -0.00001   0.00000  -0.00001   1.94614
   A57        1.91663   0.00001   0.00002   0.00005   0.00007   1.91670
   A58        1.89837   0.00000  -0.00002   0.00003   0.00001   1.89839
   A59        1.87663   0.00000  -0.00001  -0.00003  -0.00004   1.87660
   A60        1.87685  -0.00001   0.00003  -0.00002   0.00001   1.87686
   A61        1.97268   0.00003  -0.00002   0.00014   0.00012   1.97280
   A62        1.90972  -0.00001   0.00002  -0.00008  -0.00006   1.90966
   A63        1.90992  -0.00001   0.00001  -0.00007  -0.00006   1.90986
   A64        1.90597   0.00000   0.00001   0.00001   0.00002   1.90599
   A65        1.90636  -0.00001  -0.00002   0.00004   0.00002   1.90638
   A66        1.85552   0.00000   0.00000  -0.00005  -0.00005   1.85547
   A67        2.30036   0.00001   0.00001   0.00008   0.00009   2.30045
   A68        2.15080  -0.00001  -0.00001  -0.00006  -0.00007   2.15073
   A69        1.83202  -0.00001   0.00000  -0.00002  -0.00002   1.83200
   A70        1.91221   0.00002  -0.00003   0.00007   0.00004   1.91225
   A71        2.23957  -0.00001   0.00003  -0.00005  -0.00002   2.23955
   A72        2.13140   0.00000   0.00000  -0.00003  -0.00003   2.13138
   A73        1.91243  -0.00001   0.00002  -0.00004  -0.00003   1.91241
   A74        2.18582   0.00000  -0.00001   0.00002   0.00000   2.18583
   A75        2.18492   0.00000   0.00000   0.00002   0.00002   2.18494
   A76        1.91056   0.00002  -0.00001   0.00010   0.00009   1.91065
   A77        2.17465   0.00000  -0.00001  -0.00001  -0.00002   2.17462
   A78        2.19794  -0.00002   0.00002  -0.00008  -0.00006   2.19788
   A79        1.85756  -0.00003   0.00002  -0.00011  -0.00009   1.85746
   A80        2.17422  -0.00002  -0.00027   0.00001  -0.00026   2.17396
   A81        2.25127   0.00004   0.00025   0.00011   0.00036   2.25164
   A82        1.94040   0.00000  -0.00006   0.00000  -0.00006   1.94034
   A83        2.15035   0.00001   0.00014   0.00012   0.00026   2.15060
   A84        2.18786  -0.00001  -0.00003  -0.00017  -0.00020   2.18766
   A85        1.89119  -0.00001  -0.00046  -0.00058  -0.00104   1.89015
   A86        1.87012  -0.00004  -0.00003  -0.00022  -0.00025   1.86986
   A87        1.71593   0.00002   0.00038   0.00029   0.00067   1.71660
   A88        1.79342   0.00004   0.00078   0.00060   0.00138   1.79480
   A89        1.94519   0.00000   0.00005   0.00066   0.00071   1.94590
   A90        2.22902  -0.00003  -0.00082  -0.00090  -0.00172   2.22731
    D1        3.12508   0.00000  -0.00012  -0.00003  -0.00015   3.12493
    D2        1.01744   0.00000  -0.00013  -0.00004  -0.00017   1.01727
    D3       -1.01465   0.00000  -0.00014  -0.00003  -0.00016  -1.01482
    D4        1.03945   0.00000  -0.00013  -0.00003  -0.00016   1.03929
    D5       -1.06819   0.00000  -0.00015  -0.00004  -0.00019  -1.06837
    D6       -3.10028   0.00000  -0.00015  -0.00003  -0.00018  -3.10046
    D7       -1.07487   0.00000  -0.00015  -0.00002  -0.00016  -1.07503
    D8        3.10068   0.00000  -0.00016  -0.00002  -0.00018   3.10050
    D9        1.06858   0.00000  -0.00016  -0.00001  -0.00017   1.06841
   D10       -1.75836   0.00000  -0.00028  -0.00133  -0.00161  -1.75996
   D11        1.30758   0.00001  -0.00042  -0.00090  -0.00132   1.30626
   D12        0.35850   0.00000  -0.00025  -0.00135  -0.00160   0.35690
   D13       -2.85874   0.00000  -0.00039  -0.00092  -0.00131  -2.86005
   D14        2.38486   0.00000  -0.00025  -0.00136  -0.00161   2.38325
   D15       -0.83239   0.00000  -0.00039  -0.00093  -0.00132  -0.83370
   D16        3.06740   0.00002   0.00007   0.00036   0.00043   3.06783
   D17       -0.06680   0.00001  -0.00032   0.00025  -0.00006  -0.06687
   D18       -0.00876   0.00002   0.00019  -0.00001   0.00018  -0.00858
   D19        3.14022   0.00000  -0.00019  -0.00012  -0.00031   3.13991
   D20       -3.07853  -0.00002  -0.00008  -0.00032  -0.00040  -3.07893
   D21        0.06876   0.00000  -0.00009  -0.00020  -0.00029   0.06847
   D22        0.00464  -0.00002  -0.00019   0.00001  -0.00018   0.00446
   D23       -3.13126   0.00000  -0.00019   0.00013  -0.00006  -3.13132
   D24        0.00975  -0.00001  -0.00012   0.00000  -0.00012   0.00963
   D25       -3.06850  -0.00001  -0.00019   0.00038   0.00018  -3.06831
   D26       -3.13873   0.00000   0.00024   0.00010   0.00034  -3.13839
   D27        0.06620   0.00000   0.00016   0.00048   0.00064   0.06684
   D28        0.00136   0.00001   0.00013  -0.00001   0.00011   0.00147
   D29        3.13955   0.00001  -0.00003   0.00010   0.00008   3.13963
   D30        3.13724   0.00000   0.00013  -0.00013   0.00000   3.13724
   D31       -0.00775   0.00000  -0.00003  -0.00002  -0.00004  -0.00779
   D32       -0.00667   0.00000  -0.00001   0.00001   0.00000  -0.00667
   D33        3.07135   0.00000   0.00007  -0.00037  -0.00030   3.07105
   D34        3.13837   0.00000   0.00015  -0.00011   0.00004   3.13841
   D35       -0.06679   0.00000   0.00022  -0.00048  -0.00026  -0.06705
   D36        1.03042   0.00000   0.00011   0.00022   0.00033   1.03075
   D37        2.95436   0.00002   0.00077   0.00055   0.00133   2.95569
   D38       -0.99365  -0.00002   0.00003  -0.00044  -0.00041  -0.99406
   D39       -2.03514   0.00000   0.00002   0.00067   0.00069  -2.03445
   D40       -0.11120   0.00003   0.00069   0.00100   0.00169  -0.10951
   D41        2.22397  -0.00001  -0.00006   0.00001  -0.00005   2.22392
   D42       -1.05175   0.00000  -0.00006   0.00038   0.00032  -1.05143
   D43        1.05887   0.00000  -0.00002   0.00038   0.00035   1.05922
   D44        3.08905   0.00000  -0.00002   0.00034   0.00032   3.08937
   D45       -3.13693   0.00000  -0.00009   0.00039   0.00031  -3.13663
   D46       -1.02632   0.00000  -0.00005   0.00039   0.00034  -1.02598
   D47        1.00387   0.00000  -0.00005   0.00035   0.00030   1.00417
   D48        1.06086   0.00000  -0.00008   0.00040   0.00032   1.06118
   D49       -3.11171   0.00000  -0.00004   0.00039   0.00035  -3.11136
   D50       -1.08153   0.00000  -0.00004   0.00035   0.00031  -1.08121
   D51        1.55594   0.00000   0.00047   0.00205   0.00253   1.55847
   D52       -1.50518   0.00002   0.00039   0.00216   0.00255  -1.50263
   D53       -0.56141   0.00000   0.00043   0.00205   0.00248  -0.55893
   D54        2.66065   0.00002   0.00035   0.00216   0.00251   2.66316
   D55       -2.58686   0.00000   0.00046   0.00207   0.00253  -2.58433
   D56        0.63520   0.00001   0.00037   0.00218   0.00256   0.63776
   D57       -3.07055   0.00001  -0.00020   0.00017  -0.00003  -3.07058
   D58        0.04997   0.00001  -0.00022   0.00015  -0.00008   0.04989
   D59        0.00164   0.00000  -0.00013   0.00008  -0.00005   0.00159
   D60        3.12217   0.00000  -0.00015   0.00005  -0.00010   3.12206
   D61        3.07905  -0.00001   0.00019  -0.00046  -0.00027   3.07878
   D62       -0.06399  -0.00001   0.00022  -0.00012   0.00010  -0.06389
   D63       -0.00026   0.00000   0.00013  -0.00038  -0.00025  -0.00051
   D64        3.13989   0.00000   0.00015  -0.00003   0.00012   3.14000
   D65       -0.00244   0.00001   0.00009   0.00025   0.00034  -0.00210
   D66        3.08911   0.00000   0.00013  -0.00011   0.00001   3.08912
   D67       -3.12448   0.00001   0.00011   0.00027   0.00038  -3.12409
   D68       -0.03293   0.00000   0.00015  -0.00009   0.00006  -0.03287
   D69       -0.00128   0.00001  -0.00007   0.00055   0.00048  -0.00080
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   D71       -3.14142   0.00000  -0.00010   0.00021   0.00011  -3.14131
   D72        0.00098   0.00000   0.00012  -0.00025  -0.00013   0.00085
   D73        0.00224  -0.00001  -0.00001  -0.00049  -0.00049   0.00175
   D74       -3.08799   0.00000  -0.00005  -0.00011  -0.00016  -3.08815
   D75       -3.14017   0.00000  -0.00024  -0.00002  -0.00026  -3.14043
   D76        0.05278   0.00001  -0.00028   0.00036   0.00008   0.05286
   D77       -0.67441   0.00000   0.00168   0.00066   0.00233  -0.67208
   D78       -2.64982   0.00002   0.00153   0.00085   0.00239  -2.64743
   D79        1.19490   0.00002   0.00192   0.00100   0.00292   1.19782
   D80        2.40647  -0.00002   0.00172   0.00022   0.00194   2.40841
   D81        0.43106   0.00001   0.00158   0.00041   0.00200   0.43306
   D82       -2.00741   0.00000   0.00196   0.00056   0.00253  -2.00488
   D83       -1.06009   0.00000  -0.00001  -0.00026  -0.00027  -1.06035
   D84        3.09513  -0.00001  -0.00001  -0.00032  -0.00033   3.09480
   D85        1.06854   0.00000  -0.00004  -0.00017  -0.00020   1.06833
   D86        1.06604   0.00000  -0.00004  -0.00025  -0.00029   1.06575
   D87       -1.06193  -0.00001  -0.00005  -0.00030  -0.00035  -1.06229
   D88       -3.08852   0.00000  -0.00007  -0.00015  -0.00022  -3.08875
   D89       -3.13861   0.00000  -0.00001  -0.00023  -0.00024  -3.13885
   D90        1.01660  -0.00001  -0.00001  -0.00029  -0.00030   1.01630
   D91       -1.00999   0.00000  -0.00003  -0.00014  -0.00018  -1.01017
   D92        0.01073   0.00000   0.00042   0.00085   0.00127   0.01200
   D93       -3.12988  -0.00001   0.00030   0.00039   0.00069  -3.12919
   D94        2.14081   0.00001   0.00044   0.00085   0.00129   2.14210
   D95       -0.99980  -0.00001   0.00031   0.00039   0.00071  -0.99909
   D96       -2.11989   0.00001   0.00043   0.00082   0.00125  -2.11864
   D97        1.02269  -0.00001   0.00031   0.00036   0.00067   1.02336
   D98        3.14069   0.00001   0.00021  -0.00019   0.00001   3.14070
   D99        0.00143  -0.00001   0.00031  -0.00042  -0.00012   0.00131
   D100      -0.00176   0.00002   0.00031   0.00020   0.00051  -0.00124
   D101      -3.14101   0.00001   0.00041  -0.00003   0.00039  -3.14063
   D102      -3.14094  -0.00001  -0.00002  -0.00032  -0.00034  -3.14128
   D103       0.00541   0.00000  -0.00007   0.00006  -0.00002   0.00539
   D104       0.00141  -0.00002  -0.00011  -0.00068  -0.00079   0.00062
   D105      -3.13543  -0.00001  -0.00017  -0.00030  -0.00046  -3.13589
   D106       0.00148  -0.00001  -0.00040   0.00034  -0.00006   0.00142
   D107      -3.12357  -0.00001  -0.00076  -0.00022  -0.00098  -3.12456
   D108       3.14091   0.00000  -0.00050   0.00055   0.00006   3.14097
   D109       0.01585   0.00001  -0.00086  -0.00001  -0.00086   0.01499
   D110      -0.00053   0.00001  -0.00014   0.00092   0.00078   0.00025
   D111      -3.13232   0.00000  -0.00013   0.00014   0.00001  -3.13231
   D112       3.13631   0.00001  -0.00008   0.00054   0.00046   3.13677
   D113       0.00452  -0.00001  -0.00007  -0.00024  -0.00031   0.00420
   D114      -0.00057   0.00000   0.00033  -0.00077  -0.00044  -0.00101
   D115       3.12351  -0.00001   0.00070  -0.00017   0.00053   3.12404
   D116       3.13106   0.00001   0.00032   0.00003   0.00035   3.13141
   D117      -0.02804   0.00001   0.00069   0.00063   0.00132  -0.02673
   D118      -1.05577  -0.00002  -0.00026   0.00005  -0.00021  -1.05599
   D119       0.93506  -0.00002  -0.00045  -0.00042  -0.00086   0.93419
   D120      -3.07101   0.00001  -0.00021   0.00049   0.00028  -3.07073
   D121       2.10622  -0.00001  -0.00070  -0.00064  -0.00134   2.10488
   D122      -2.18613  -0.00001  -0.00088  -0.00111  -0.00199  -2.18812
   D123       0.09099   0.00002  -0.00065  -0.00020  -0.00085   0.09014
   D124      -0.49940   0.00001   0.00036  -0.00033   0.00003  -0.49937
   D125      -2.48106   0.00001   0.00067  -0.00004   0.00063  -2.48044
   D126       1.58317  -0.00004   0.00019  -0.00091  -0.00071   1.58246
   D127       2.75409   0.00002  -0.00015   0.00024   0.00009   2.75418
   D128       0.77242   0.00002   0.00016   0.00054   0.00069   0.77311
   D129      -1.44653  -0.00003  -0.00032  -0.00033  -0.00064  -1.44717
         Item               Value     Threshold  Converged?
 Maximum Force            0.000052     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.017725     0.001800     NO 
 RMS     Displacement     0.003318     0.001200     NO 
 Predicted change in Energy=-3.332671D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.251089   -3.155585    1.612912
      3          6           0       -2.007501   -2.649565    0.938100
      4          6           0       -1.803740   -1.621976    0.034500
      5          7           0       -0.725030   -3.146920    1.214446
      6          6           0        0.203541   -2.437379    0.506265
      7          7           0       -0.420188   -1.485470   -0.228564
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.150341    4.384474    1.160229
     10          6           0       -1.154168    3.541783    0.413337
     11          6           0       -1.228024    2.249693   -0.073049
     12          7           0        0.161477    3.952441    0.144834
     13          6           0        0.840333    2.944502   -0.474989
     14          7           0        0.017863    1.876349   -0.626130
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.706865   -0.009452    0.997666
     17          6           0        4.577257   -0.103711    0.007149
     18          6           0        3.207693    0.033141    0.153739
     19          7           0        4.770631   -0.373795   -1.356477
     20          6           0        3.561516   -0.395583   -1.995178
     21          7           0        2.575162   -0.149119   -1.102196
     22          1           0       -4.311320   -3.029002    3.516928
     23          1           0       -3.414598   -1.552997    3.113280
     24          1           0       -2.552603   -2.990651    3.704481
     25          1           0       -4.120120   -2.827149    1.032529
     26          1           0       -3.265341   -4.253877    1.600058
     27          1           0       -2.543816   -0.986330   -0.425371
     28          1           0       -0.520768   -3.918699    1.840190
     29          1           0        1.266101   -2.615034    0.538471
     30          1           0       -2.229486    3.167825    2.992433
     31          1           0       -2.792967    4.836959    3.197124
     32          1           0       -1.058354    4.502293    3.077028
     33          1           0       -3.158696    4.110332    0.830898
     34          1           0       -2.015923    5.442491    0.898496
     35          1           0       -2.067884    1.574983   -0.046073
     36          1           0        0.546126    4.862265    0.376923
     37          1           0        1.869733    3.001673   -0.789517
     38          1           0        4.691550    1.235349    2.496749
     39          1           0        4.570466   -0.516793    2.808001
     40          1           0        6.087061    0.339871    3.109002
     41          1           0        6.278387   -0.948863    0.985034
     42          1           0        6.403060    0.779923    0.678976
     43          1           0        2.649483    0.246160    1.051105
     44          1           0        5.669169   -0.533271   -1.800035
     45          1           0        3.428391   -0.589624   -3.047290
     46          8           0       -0.589912   -0.389568   -3.269761
     47          1           0       -0.949960   -1.267614   -3.510236
     48          1           0       -0.705548    0.251496   -3.999257
     49         42           0        0.492161   -0.012122   -1.425913
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554162   0.000000
     3  C    2.542695   1.502644   0.000000
     4  C    3.577803   2.634039   1.383456   0.000000
     5  N    3.284027   2.557308   1.403019   2.209377   0.000000
     6  C    4.418045   3.697967   2.262789   2.217346   1.366461
     7  N    4.588718   3.767535   2.288184   1.414940   2.221627
     8  C    6.996060   7.540893   7.081037   6.415720   7.619448
     9  C    7.392532   7.633417   7.038995   6.120852   7.665269
    10  C    7.097680   7.119748   6.271870   5.218225   6.750162
    11  C    6.209135   6.012678   5.062879   3.915717   5.570825
    12  N    8.045511   8.020281   6.994300   5.911715   7.234010
    13  C    7.857017   7.636107   6.434327   5.301266   6.512294
    14  N    6.763848   6.404664   5.199309   3.999119   5.401189
    15  C    9.117421   9.184115   7.946954   7.668522   6.975205
    16  C    9.691700   9.514285   8.153845   7.741906   7.159607
    17  C    8.903701   8.554263   7.120891   6.559192   6.231608
    18  C    7.692924   7.349356   5.916958   5.279024   5.167611
    19  N    9.556123   8.994644   7.509147   6.834846   6.670994
    20  C    8.890014   8.188254   6.685694   5.865970   6.020467
    21  N    7.695141   7.096186   5.604983   4.757748   5.024432
    22  H    1.095059   2.182978   3.478780   4.516081   4.263426
    23  H    1.096193   2.201393   2.813147   3.475415   3.657859
    24  H    1.097298   2.211278   2.840131   3.987835   3.092687
    25  H    2.179169   1.095413   2.122172   2.795375   3.414965
    26  H    2.184151   1.098460   2.143401   3.393252   2.797718
    27  H    3.965650   3.059494   2.216537   1.078536   3.265752
    28  H    3.367563   2.844055   2.152868   3.190842   1.014357
    29  H    5.297618   4.674573   3.298086   3.265590   2.168975
    30  H    5.930064   6.552272   6.173458   5.645602   6.730574
    31  H    7.509382   8.160905   7.859274   7.259380   8.482317
    32  H    7.519184   8.099063   7.524957   6.878899   7.879770
    33  H    7.125129   7.308463   6.858057   5.943863   7.664042
    34  H    8.489476   8.715673   8.092158   7.120267   8.691618
    35  H    5.414220   5.150775   4.338093   3.208864   5.068386
    36  H    8.895940   8.957256   7.953837   6.905397   8.152566
    37  H    8.629322   8.360999   7.067821   5.962511   6.968060
    38  H    8.979677   9.118497   7.899318   7.511043   7.084343
    39  H    8.239609   8.340755   7.163442   7.038767   6.123665
    40  H    9.931473  10.082537   8.897836   8.692880   7.883632
    41  H   10.031188   9.801774   8.458755   8.165622   7.343837
    42  H   10.643643  10.467237   9.086587   8.575315   8.155765
    43  H    6.991560   6.834051   5.485025   4.935040   4.788216
    44  H   10.498118   9.904330   8.420650   7.771433   7.536846
    45  H    9.388385   8.539150   7.048093   6.159413   6.477119
    46  O    7.292185   6.210733   4.982292   3.729658   5.265868
    47  H    7.155969   5.925054   4.776596   3.663285   5.089696
    48  H    8.101862   7.041620   5.872710   4.581169   6.223529
    49  Mo   6.499279   5.755670   4.335086   3.161581   4.275513
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354674   0.000000
     8  C    7.351430   6.606426   0.000000
     9  C    7.246110   6.275222   1.553940   0.000000
    10  C    6.132079   5.120941   2.543952   1.503442   0.000000
    11  C    4.934940   3.824687   3.492766   2.632286   1.382578
    12  N    6.400172   5.481663   3.386855   2.561676   1.404156
    13  C    5.507541   4.612406   4.473632   3.700215   2.263603
    14  N    4.463748   3.413469   4.556970   3.766016   2.286442
    15  C    6.027825   6.488348   8.270319   8.537924   7.446181
    16  C    6.035137   6.420517   8.988798   9.003816   7.747676
    17  C    4.982420   5.190305   8.349724   8.169087   6.804693
    18  C    3.905467   3.951437   7.177873   6.975360   5.603908
    19  N    5.346633   5.427025   9.161026   8.767827   7.318964
    20  C    4.658555   4.490294   8.642500   8.088934   6.598596
    21  N    3.667133   3.394287   7.403091   6.928377   5.461455
    22  H    5.458762   5.617127   7.627536   8.073629   7.923075
    23  H    4.546382   4.487647   5.936168   6.377014   6.193224
    24  H    4.258055   4.720340   7.286429   7.812009   7.447143
    25  H    4.372977   4.132791   7.522288   7.476886   7.052912
    26  H    4.065611   4.370679   8.620315   8.721111   8.163191
    27  H    3.243680   2.190359   6.083257   5.613776   4.810236
    28  H    2.120917   3.195381   8.313730   8.488847   7.622066
    29  H    1.077790   2.169753   7.887062   7.813563   6.616627
    30  H    6.596890   5.941509   1.096266   2.200788   2.819200
    31  H    8.314793   7.572220   1.095163   2.183266   3.480318
    32  H    7.507346   6.869315   1.097027   2.209170   2.833197
    33  H    7.367669   6.319405   2.177989   1.095624   2.125027
    34  H    8.195866   7.198144   2.184350   1.098168   2.142590
    35  H    4.643652   3.480600   3.805304   3.058627   2.216808
    36  H    7.308823   6.449350   3.542080   2.848296   2.153137
    37  H    5.834255   5.068812   5.382453   4.677034   3.298872
    38  H    6.131327   6.400003   7.367229   7.649493   6.620624
    39  H    5.296855   5.921628   8.131286   8.479789   7.414707
    40  H    7.007365   7.537606   9.015546   9.381435   8.363866
    41  H    6.272850   6.828739   9.941705   9.975903   8.702621
    42  H    6.986765   7.246540   9.339661   9.294357   8.050474
    43  H    3.671629   3.749529   6.361515   6.338444   5.073031
    44  H    6.230388   6.360540  10.112599   9.700109   8.250031
    45  H    5.142140   4.853794   9.275232   8.577127   7.074200
    46  O    4.368234   3.237080   7.675168   6.697105   5.416559
    47  H    4.339492   3.331290   8.352496   7.429687   6.210187
    48  H    5.325056   4.161323   7.895785   6.766774   5.522521
    49  Mo   3.114239   2.106366   6.425301   5.744650   4.327064
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208514   0.000000
    13  C    2.218652   1.364173   0.000000
    14  N    1.413337   2.219272   1.356558   0.000000
    15  C    7.199758   6.662796   5.900195   6.249343   0.000000
    16  C    7.371761   6.868424   5.880280   6.209484   1.543205
    17  C    6.264682   5.997537   4.846510   5.010963   2.542703
    18  C    4.963882   4.963912   3.804696   3.765717   3.056645
    19  N    6.671862   6.497273   5.218751   5.308988   3.874754
    20  C    5.799290   5.919902   4.568586   4.426448   4.781116
    21  N    4.612772   4.919731   3.601876   3.296806   4.441742
    22  H    7.089378   8.950837   8.840684   7.743980  10.153224
    23  H    5.421647   7.204848   7.155949   6.125797   8.859344
    24  H    6.594350   8.260983   8.012866   7.003512   8.533495
    25  H    5.946499   8.067398   7.758264   6.480505   9.948921
    26  H    7.017577   9.011350   8.542777   7.301714   9.662448
    27  H    3.511024   5.659965   5.187135   3.846744   8.376536
    28  H    6.496904   8.080503   7.369951   6.321031   7.142257
    29  H    5.500926   6.671347   5.667170   4.804884   5.259541
    30  H    3.353068   3.800150   4.636451   4.451122   8.015343
    31  H    4.453877   4.339076   5.501516   5.593143   9.255472
    32  H    3.876335   3.223055   4.318397   4.665533   7.598947
    33  H    2.829591   3.393989   4.365402   4.147787   9.357510
    34  H    3.429088   2.743962   4.035420   4.379286   9.026222
    35  H    1.077649   3.264782   3.243035   2.185779   7.813187
    36  H    3.189924   1.014692   2.118992   3.193880   6.866293
    37  H    3.267247   2.166821   1.077897   2.173125   5.392519
    38  H    6.532542   5.782357   5.155997   5.657437   1.097097
    39  H    7.041050   6.819508   6.055780   6.184381   1.097006
    40  H    8.202642   7.546490   6.867114   7.290208   1.094373
    41  H    8.227789   7.883230   6.845612   7.054916   2.172328
    42  H    7.807638   7.021933   6.079553   6.608796   2.172500
    43  H    4.506987   4.555000   3.589295   3.520803   2.925607
    44  H    7.635355   7.364700   6.096582   6.254724   4.335451
    45  H    6.212088   6.441486   5.079844   4.855382   5.835222
    46  O    4.194265   5.574683   4.579560   3.534481   8.174925
    47  H    4.925752   6.468679   5.491793   4.374843   8.711786
    48  H    4.436315   5.623364   4.697073   3.813326   8.751978
    49  Mo   3.147235   4.277191   3.125237   2.104979   6.116405
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505332   0.000000
    18  C    2.638160   1.384169   0.000000
    19  N    2.559544   1.403500   2.211136   0.000000
    20  C    3.702531   2.264118   2.219648   1.367616   0.000000
    21  N    3.773127   2.289343   1.417987   2.221536   1.353165
    22  H   10.762360   9.994132   8.787680  10.643403   9.964926
    23  H    9.489965   8.695874   7.424921   9.400383   8.723652
    24  H    9.188754   8.534611   7.411619   9.278522   8.752310
    25  H   10.223026   9.171308   7.915199   9.527421   8.607384
    26  H    9.943767   9.014853   7.897502   9.400690   8.626594
    27  H    8.429298   7.188587   5.869800   7.398871   6.331537
    28  H    7.401045   6.626012   5.688812   7.126284   6.617207
    29  H    5.169168   4.189605   3.306150   4.571182   4.076060
    30  H    8.778374   8.120753   6.888203   8.969823   8.432665
    31  H   10.028582   9.429017   8.267211  10.251598   9.732366
    32  H    8.393317   7.899338   6.835064   8.798253   8.429689
    33  H    9.777454   8.847694   7.590319   9.368363   8.570369
    34  H    9.453834   8.661691   7.556580   9.217994   8.576963
    35  H    8.002909   6.854104   5.499901   7.230503   6.274734
    36  H    7.124056   6.406845   5.518531   6.947477   6.508794
    37  H    5.194658   4.196281   3.389992   4.486695   3.982097
    38  H    2.197190   2.829179   3.022719   4.176475   4.910634
    39  H    2.196840   2.831158   3.033922   4.171736   4.909500
    40  H    2.173550   3.478185   4.137442   4.709863   5.742119
    41  H    1.099678   2.136442   3.329346   2.843713   4.070524
    42  H    1.099711   2.136754   3.323240   2.852886   4.075203
    43  H    3.068513   2.220037   1.078073   3.268036   3.243990
    44  H    2.846566   2.154694   3.193261   1.014666   2.121141
    45  H    4.678645   3.299334   3.268506   2.169572   1.078107
    46  O    7.616090   6.125316   5.130384   5.691777   4.342690
    47  H    8.137412   6.654081   5.692342   6.177601   4.838312
    48  H    8.133657   6.639691   5.710386   6.112595   4.758454
    49  Mo   5.750381   4.330135   3.141888   4.294291   3.145162
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.778022   0.000000
    23  H    7.457770   1.773594   0.000000
    24  H    7.581056   1.769106   1.777471   0.000000
    25  H    7.520352   2.499908   2.539833   3.102124   0.000000
    26  H    7.633000   2.503753   3.099495   2.555843   1.757354
    27  H    5.230961   4.778944   3.688011   4.590540   2.828218
    28  H    5.696679   4.239257   3.948614   2.909503   3.846964
    29  H    3.238234   6.336419   5.446697   4.974657   5.412991
    30  H    7.131110   6.558185   4.868804   6.207917   6.584484
    31  H    8.494818   8.017544   6.420669   7.847717   8.073744
    32  H    7.232149   8.215577   6.497672   7.666204   8.202140
    33  H    7.399790   7.714492   6.111305   7.684321   7.006684
    34  H    7.506459   9.159216   7.469834   8.903902   8.534199
    35  H    5.064168   6.238963   4.645364   5.928458   4.975321
    36  H    5.605242   9.783993   8.020634   9.074307   9.018357
    37  H    3.243899   9.649867   7.993810   8.698334   8.554142
    38  H    4.398665  10.013846   8.594452   8.473219   9.812918
    39  H    4.405231   9.257424   8.057801   7.593534   9.166043
    40  H    5.505156  10.938101   9.688369   9.278511  10.887071
    41  H    4.325506  11.085097   9.942252   9.463122  10.566890
    42  H    4.323019  11.720061  10.380499  10.177171  11.129838
    43  H    2.190541   8.078351   6.653015   6.676754   7.434588
    44  H    3.194907  11.580541  10.377636  10.194898  10.445836
    45  H    2.169202  10.437560   9.257818   9.334004   8.867438
    46  O    3.843676   8.177692   7.076414   7.697911   6.075678
    47  H    4.413182   7.986379   7.072966   7.588772   5.754891
    48  H    4.395055   8.958588   7.821977   8.559831   6.815880
    49  Mo   2.112452   7.523741   6.183958   6.668070   5.936451
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.911499   0.000000
    28  H    2.775372   4.221881   0.000000
    29  H    4.934242   4.254073   2.566499   0.000000
    30  H    7.621900   5.388617   7.380122   7.189055   0.000000
    31  H    9.242135   6.862598   9.146896   8.892506   1.773533
    32  H    9.150014   6.678202   8.528298   7.905928   1.777502
    33  H    8.400177   5.285097   8.511326   8.055736   2.534558
    34  H    9.801673   6.584910   9.526498   8.707756   3.099079
    35  H    6.174080   2.632623   6.010998   5.386408   3.434498
    36  H    9.956274   6.663144   8.965754   7.513618   4.173254
    37  H    9.204459   5.959546   7.779550   5.803043   5.579816
    38  H    9.708129   8.113271   7.359588   5.513075   7.202840
    39  H    8.764976   7.828677   6.199217   4.524622   7.736263
    40  H   10.528384   9.420332   7.962959   6.211340   8.784980
    41  H   10.118504   8.934312   7.468583   5.300807   9.662333
    42  H   10.939173   9.186176   8.447772   6.159043   9.250676
    43  H    7.452304   5.537994   5.293316   3.219156   6.009095
    44  H   10.258120   8.339550   7.938998   5.402717   9.952618
    45  H    8.934799   6.534454   7.110981   4.651393   9.088908
    46  O    6.768009   3.502059   6.210567   4.785406   7.386360
    47  H    6.355616   3.483660   5.986611   4.808169   7.974647
    48  H    7.629106   4.205247   7.178008   5.717986   7.727295
    49  Mo   6.424003   3.341754   5.191801   3.351557   6.086149
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770680   0.000000
    33  H    2.502154   3.100028   0.000000
    34  H    2.500831   2.558693   1.756459   0.000000
    35  H    4.656668   4.397960   2.896022   3.981524   0.000000
    36  H    4.370780   3.161408   3.807520   2.678208   4.221161
    37  H    6.403308   5.076980   5.398145   4.889306   4.253585
    38  H    8.335473   6.638602   8.524491   8.077416   7.229885
    39  H    9.112312   7.546338   9.222753   9.085142   7.522563
    40  H    9.954218   8.269446  10.241590   9.827585   8.830806
    41  H   10.984469   9.376530  10.708770  10.471509   8.780275
    42  H   10.361830   8.676370  10.126297   9.626371   8.539011
    43  H    7.436471   5.997257   6.979632   6.985068   5.022263
    44  H   11.199050   9.716080  10.315816  10.102101   8.208721
    45  H   10.351126   9.141431   8.973273   9.033061   6.625848
    46  O    8.601781   8.026921   6.607809   7.308952   4.054137
    47  H    9.254791   8.757603   7.255774   8.099303   4.618499
    48  H    8.784742   8.262418   6.651236   7.256135   4.385800
    49  Mo   7.461778   6.562051   5.951183   6.437870   3.313109
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564044   0.000000
    38  H    5.901925   4.677830   0.000000
    39  H    7.144208   5.711015   1.783687   0.000000
    40  H    7.656256   6.330047   1.767537   1.767636   0.000000
    41  H    8.185220   6.179967   3.094207   2.535131   2.491724
    42  H    7.145658   5.257727   2.537909   3.093965   2.489685
    43  H    5.117329   3.404225   2.690431   2.712739   4.007576
    44  H    7.752194   5.287030   4.748274   4.737237   5.003565
    45  H    7.053777   4.519332   5.971806   5.966077   6.769965
    46  O    6.493892   4.868468   7.986666   7.974013   9.262974
    47  H    7.411052   5.794808   8.612510   8.423714   9.793773
    48  H    6.478953   4.949543   8.502631   8.646696   9.832330
    49  Mo   5.197382   3.374265   5.880334   5.900279   7.210566
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760090   0.000000
    43  H    3.821177   3.809556   0.000000
    44  H    2.881054   2.899753   4.225519   0.000000
    45  H    4.950876   4.960783   4.254653   2.565134   0.000000
    46  O    8.098742   8.115534   5.437620   6.430929   4.029426
    47  H    8.518102   8.706825   6.004443   6.875822   4.454655
    48  H    8.663681   8.526277   6.063202   6.788922   4.324717
    49  Mo   6.338025   6.324288   3.294900   5.216606   3.403501
                   46         47         48         49
    46  O    0.000000
    47  H    0.978994   0.000000
    48  H    0.978007   1.614489   0.000000
    49  Mo   2.170973   2.828493   2.850632   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.650141   -2.495468    2.227481
      2          6           0       -4.232637   -3.057442    0.839931
      3          6           0       -2.842203   -2.645893    0.445901
      4          6           0       -2.381379   -1.661863   -0.410415
      5          7           0       -1.685188   -3.206551    1.007542
      6          6           0       -0.581368   -2.574977    0.507630
      7          7           0       -0.967999   -1.613530   -0.364882
      8          6           0       -2.832481    4.257250    2.023113
      9          6           0       -2.586128    4.388275    0.494429
     10          6           0       -1.505937    3.465860    0.001808
     11          6           0       -1.553011    2.164859   -0.463706
     12          7           0       -0.140198    3.791458    0.021754
     13          6           0        0.592791    2.726498   -0.413625
     14          7           0       -0.242430    1.702823   -0.721430
     15          6           0        4.059429   -0.088388    3.442685
     16          6           0        4.823255   -0.451427    2.151850
     17          6           0        3.933933   -0.513282    0.938877
     18          6           0        2.576887   -0.293475    0.777524
     19          7           0        4.403370   -0.838594   -0.343158
     20          6           0        3.364271   -0.812038   -1.231943
     21          7           0        2.224084   -0.480317   -0.583103
     22          1           0       -5.673401   -2.807937    2.460838
     23          1           0       -4.618833   -1.399755    2.236018
     24          1           0       -3.999426   -2.864247    3.030374
     25          1           0       -4.931236   -2.698990    0.076124
     26          1           0       -4.312990   -4.152944    0.845592
     27          1           0       -2.961378   -1.000305   -1.034259
     28          1           0       -1.671801   -3.967814    1.677780
     29          1           0        0.435059   -2.812046    0.776527
     30          1           0       -3.140584    3.238928    2.287485
     31          1           0       -3.628741    4.943412    2.330575
     32          1           0       -1.934498    4.506185    2.602013
     33          1           0       -3.513303    4.161679   -0.043523
     34          1           0       -2.331261    5.427698    0.248228
     35          1           0       -2.419295    1.540609   -0.609276
     36          1           0        0.241004    4.684882    0.315145
     37          1           0        1.667562    2.714265   -0.494746
     38          1           0        3.585315    0.897998    3.366017
     39          1           0        3.288816   -0.833175    3.676932
     40          1           0        4.753838   -0.055366    4.287883
     41          1           0        5.323280   -1.421938    2.283661
     42          1           0        5.620664    0.285895    1.979055
     43          1           0        1.850542   -0.019506    1.525591
     44          1           0        5.365260   -1.063739   -0.574731
     45          1           0        3.452457   -1.032551   -2.283567
     46          8           0       -0.399135   -0.610081   -3.389477
     47          1           0       -0.752543   -1.473481   -3.686246
     48          1           0       -0.311781    0.012272   -4.138839
     49         42           0        0.275171   -0.234937   -1.360265
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1881805      0.1492635      0.1178758
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.8496343175 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51052.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000033    0.000148   -0.001017 Ang=  -0.12 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587062     A.U. after   13 cycles
            NFock= 13  Conv=0.65D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51052.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000006257   -0.000008228   -0.000011145
      3        6          -0.000019225   -0.000000326   -0.000008063
      4        6           0.000030210    0.000000133    0.000005913
      5        7           0.000009007    0.000011419    0.000022239
      6        6           0.000026768    0.000007090   -0.000003213
      7        7          -0.000029928   -0.000023559   -0.000008864
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004669    0.000005602   -0.000004272
     10        6          -0.000031283    0.000000283   -0.000032307
     11        6           0.000004965   -0.000004410    0.000003829
     12        7           0.000026693   -0.000015709    0.000048261
     13        6          -0.000000889    0.000009548   -0.000017068
     14        7           0.000007062   -0.000013605    0.000005007
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001882    0.000003291   -0.000001624
     17        6          -0.000021730    0.000011893    0.000004603
     18        6           0.000024406    0.000041513    0.000000833
     19        7           0.000005611   -0.000044982    0.000012125
     20        6           0.000001622    0.000058742   -0.000017863
     21        7          -0.000013882   -0.000112159    0.000015418
     22        1           0.000000342    0.000000315   -0.000003258
     23        1          -0.000000414    0.000001374   -0.000003562
     24        1           0.000000388    0.000000355   -0.000002346
     25        1          -0.000000791    0.000000842    0.000001819
     26        1           0.000004605    0.000001776    0.000000739
     27        1          -0.000003851    0.000006814   -0.000000772
     28        1          -0.000000495   -0.000002134   -0.000001223
     29        1          -0.000000651   -0.000010173   -0.000006772
     30        1          -0.000001578   -0.000000902    0.000000722
     31        1          -0.000004495    0.000002382    0.000003457
     32        1          -0.000006436    0.000000910   -0.000000056
     33        1          -0.000000889   -0.000004395    0.000005092
     34        1          -0.000007902   -0.000001896   -0.000005051
     35        1          -0.000005222   -0.000000353   -0.000005349
     36        1           0.000001830   -0.000002337    0.000001268
     37        1          -0.000001799    0.000004788   -0.000012991
     38        1           0.000003068   -0.000005025   -0.000001050
     39        1           0.000003336    0.000000400    0.000003025
     40        1           0.000006229   -0.000003000    0.000002254
     41        1          -0.000000453   -0.000002888    0.000001143
     42        1           0.000000472    0.000001214   -0.000003381
     43        1           0.000002598   -0.000009025    0.000005566
     44        1          -0.000002038   -0.000005462   -0.000001706
     45        1          -0.000002315    0.000010894   -0.000002204
     46        8           0.000038397   -0.000007144    0.000013707
     47        1           0.000000124   -0.000002215    0.000013501
     48        1          -0.000000955    0.000006490    0.000005905
     49       42          -0.000056113    0.000085406   -0.000023699
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000112159 RMS     0.000017848

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000046348 RMS     0.000009091
 Search for a local minimum.
 Step number  31 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
                                                     31
 DE= -4.43D-07 DEPred=-3.33D-07 R= 1.33D+00
 Trust test= 1.33D+00 RLast= 1.11D-02 DXMaxT set to 1.81D+00
 ITU=  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00058   0.00118   0.00229   0.00230   0.00233
     Eigenvalues ---    0.00278   0.00321   0.00378   0.00504   0.00728
     Eigenvalues ---    0.00775   0.01094   0.01296   0.01403   0.01437
     Eigenvalues ---    0.01478   0.01623   0.01810   0.01847   0.01883
     Eigenvalues ---    0.01910   0.01974   0.02043   0.02110   0.02207
     Eigenvalues ---    0.02243   0.02276   0.02570   0.02672   0.03177
     Eigenvalues ---    0.03880   0.04005   0.04055   0.04162   0.04380
     Eigenvalues ---    0.04706   0.04878   0.05313   0.05328   0.05348
     Eigenvalues ---    0.05368   0.05374   0.05410   0.05558   0.05561
     Eigenvalues ---    0.05576   0.09395   0.09426   0.09457   0.09891
     Eigenvalues ---    0.11682   0.12236   0.12860   0.12923   0.13026
     Eigenvalues ---    0.14399   0.14543   0.15136   0.15766   0.15924
     Eigenvalues ---    0.15978   0.15986   0.15990   0.15997   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16003   0.16003
     Eigenvalues ---    0.16012   0.16013   0.16024   0.16033   0.16072
     Eigenvalues ---    0.16094   0.16255   0.17641   0.19688   0.21035
     Eigenvalues ---    0.22058   0.22830   0.22942   0.23193   0.23269
     Eigenvalues ---    0.23869   0.24237   0.24508   0.24756   0.25057
     Eigenvalues ---    0.26108   0.27378   0.27531   0.28070   0.32057
     Eigenvalues ---    0.32190   0.32609   0.33719   0.33764   0.33775
     Eigenvalues ---    0.33792   0.33839   0.33936   0.34028   0.34044
     Eigenvalues ---    0.34090   0.34098   0.34144   0.34208   0.34249
     Eigenvalues ---    0.34287   0.34383   0.35769   0.36084   0.36199
     Eigenvalues ---    0.36331   0.36376   0.36403   0.38996   0.39367
     Eigenvalues ---    0.40267   0.42737   0.42995   0.43084   0.45269
     Eigenvalues ---    0.45408   0.45433   0.45570   0.45582   0.45607
     Eigenvalues ---    0.49489   0.49877   0.50465   0.53083   0.54181
     Eigenvalues ---    0.54427   0.54778   0.591521000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-8.41530517D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    0.97406    0.28842   -0.23476   -0.15489    0.12718
 Iteration  1 RMS(Cart)=  0.00291969 RMS(Int)=  0.00000357
 Iteration  2 RMS(Cart)=  0.00000584 RMS(Int)=  0.00000052
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000052
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00001   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00003   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00001   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00001   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00001   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93694   0.00001  -0.00002   0.00003   0.00000   2.93694
    R2        2.06936   0.00000   0.00000   0.00000   0.00000   2.06936
    R3        2.07150   0.00000   0.00000   0.00000   0.00000   2.07150
    R4        2.07359   0.00000   0.00001   0.00000   0.00001   2.07361
    R5        2.83959   0.00000  -0.00002   0.00000  -0.00001   2.83957
    R6        2.07003   0.00000   0.00000   0.00000   0.00000   2.07003
    R7        2.07579   0.00000   0.00001  -0.00001   0.00000   2.07579
    R8        2.61435   0.00000  -0.00001   0.00001   0.00000   2.61435
    R9        2.65132   0.00001  -0.00002   0.00001  -0.00001   2.65131
   R10        2.67385  -0.00002   0.00003  -0.00005  -0.00002   2.67383
   R11        2.03814   0.00001   0.00000   0.00002   0.00002   2.03816
   R12        2.58224   0.00000   0.00000   0.00003   0.00004   2.58227
   R13        1.91686   0.00000   0.00000   0.00000  -0.00001   1.91685
   R14        2.55996   0.00001  -0.00004  -0.00001  -0.00004   2.55992
   R15        2.03673   0.00000   0.00000   0.00000   0.00000   2.03673
   R16        3.98045   0.00000   0.00003   0.00009   0.00012   3.98057
   R17        2.93652   0.00000  -0.00001   0.00000   0.00000   2.93652
   R18        2.07164   0.00000  -0.00001   0.00000   0.00000   2.07164
   R19        2.06956   0.00001  -0.00001   0.00001   0.00001   2.06956
   R20        2.07308  -0.00001   0.00002  -0.00001   0.00001   2.07309
   R21        2.84109  -0.00001   0.00000  -0.00001  -0.00001   2.84108
   R22        2.07043   0.00000  -0.00001   0.00000  -0.00001   2.07042
   R23        2.07524   0.00000   0.00001  -0.00001   0.00000   2.07524
   R24        2.61269  -0.00001  -0.00001  -0.00001  -0.00002   2.61267
   R25        2.65347   0.00001   0.00000   0.00005   0.00005   2.65352
   R26        2.67082  -0.00001   0.00001  -0.00003  -0.00002   2.67080
   R27        2.03646   0.00000  -0.00001   0.00001  -0.00001   2.03645
   R28        2.57791   0.00000   0.00002   0.00002   0.00004   2.57795
   R29        1.91749   0.00000   0.00000   0.00000   0.00000   1.91749
   R30        2.56352   0.00000  -0.00002   0.00000  -0.00002   2.56350
   R31        2.03693   0.00000   0.00001   0.00001   0.00002   2.03695
   R32        3.97783  -0.00003   0.00016  -0.00017  -0.00002   3.97781
   R33        2.91623   0.00000   0.00000   0.00000   0.00000   2.91623
   R34        2.07321  -0.00001   0.00001  -0.00001  -0.00001   2.07321
   R35        2.07304   0.00000   0.00000  -0.00001  -0.00001   2.07303
   R36        2.06807   0.00001  -0.00001   0.00002   0.00001   2.06807
   R37        2.84466   0.00000   0.00000   0.00004   0.00004   2.84471
   R38        2.07809   0.00000   0.00000  -0.00001  -0.00001   2.07808
   R39        2.07815   0.00000   0.00000   0.00001   0.00001   2.07816
   R40        2.61570  -0.00002   0.00001   0.00000   0.00001   2.61571
   R41        2.65223   0.00000   0.00000  -0.00001  -0.00001   2.65223
   R42        2.67961   0.00002   0.00001   0.00007   0.00008   2.67968
   R43        2.03726   0.00000   0.00000   0.00000   0.00000   2.03726
   R44        2.58442   0.00000  -0.00002   0.00001  -0.00001   2.58441
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55711   0.00000   0.00000  -0.00001  -0.00001   2.55710
   R47        2.03733   0.00000   0.00000   0.00000   0.00000   2.03733
   R48        3.99196   0.00000  -0.00012  -0.00006  -0.00018   3.99178
   R49        1.85003   0.00000  -0.00001  -0.00002  -0.00003   1.85000
   R50        1.84817   0.00000   0.00001   0.00002   0.00003   1.84820
   R51        4.10254  -0.00005   0.00046   0.00003   0.00050   4.10304
    A1        1.91569   0.00000  -0.00001   0.00001   0.00000   1.91569
    A2        1.93983   0.00000   0.00004  -0.00005  -0.00001   1.93982
    A3        1.95242   0.00000   0.00002   0.00000   0.00002   1.95244
    A4        1.88625   0.00000   0.00000   0.00001   0.00001   1.88626
    A5        1.87791   0.00000  -0.00005   0.00001  -0.00004   1.87787
    A6        1.88946   0.00000  -0.00001   0.00002   0.00002   1.88947
    A7        1.96455   0.00001  -0.00005   0.00007   0.00001   1.96456
    A8        1.91015  -0.00001   0.00005  -0.00006  -0.00001   1.91014
    A9        1.91385   0.00000   0.00002   0.00000   0.00002   1.91387
   A10        1.89406   0.00000  -0.00003   0.00001  -0.00003   1.89403
   A11        1.92004  -0.00001   0.00004  -0.00004   0.00000   1.92003
   A12        1.85802   0.00000  -0.00001   0.00002   0.00001   1.85803
   A13        2.29874   0.00001   0.00000   0.00007   0.00007   2.29881
   A14        2.15156   0.00000  -0.00004  -0.00004  -0.00007   2.15149
   A15        1.83105   0.00000   0.00004  -0.00002   0.00002   1.83106
   A16        1.91464   0.00000  -0.00003   0.00003  -0.00001   1.91463
   A17        2.23342   0.00000  -0.00001  -0.00003  -0.00004   2.23338
   A18        2.13511   0.00000   0.00005   0.00000   0.00005   2.13516
   A19        1.91241   0.00000  -0.00003   0.00000  -0.00003   1.91238
   A20        2.18375   0.00000   0.00003   0.00000   0.00002   2.18378
   A21        2.18700   0.00000   0.00000   0.00001   0.00001   2.18701
   A22        1.91040  -0.00001   0.00002  -0.00001   0.00001   1.91042
   A23        2.17592   0.00000  -0.00003  -0.00004  -0.00007   2.17586
   A24        2.19685   0.00001   0.00001   0.00004   0.00005   2.19691
   A25        1.85623   0.00001   0.00000   0.00001   0.00001   1.85624
   A26        2.21017   0.00002  -0.00009   0.00013   0.00004   2.21021
   A27        2.21483  -0.00003   0.00007  -0.00017  -0.00010   2.21473
   A28        1.93919   0.00000   0.00002   0.00002   0.00004   1.93923
   A29        1.91625   0.00000  -0.00001   0.00001  -0.00001   1.91624
   A30        1.95004   0.00000   0.00001   0.00003   0.00004   1.95008
   A31        1.88593   0.00000   0.00002  -0.00002   0.00000   1.88593
   A32        1.88976   0.00000  -0.00002   0.00000  -0.00002   1.88973
   A33        1.88056   0.00000  -0.00002  -0.00004  -0.00005   1.88050
   A34        1.96547  -0.00003   0.00008  -0.00003   0.00005   1.96552
   A35        1.90861   0.00001  -0.00001   0.00001   0.00000   1.90860
   A36        1.91468   0.00001  -0.00001   0.00001   0.00000   1.91469
   A37        1.89678   0.00001  -0.00006  -0.00002  -0.00008   1.89670
   A38        1.91825   0.00001  -0.00002   0.00004   0.00002   1.91827
   A39        1.85676   0.00000   0.00002  -0.00001   0.00001   1.85677
   A40        2.29588   0.00000   0.00002   0.00003   0.00005   2.29592
   A41        2.15544   0.00000  -0.00001  -0.00004  -0.00005   2.15538
   A42        1.82978   0.00000  -0.00001   0.00000  -0.00001   1.82977
   A43        1.91500  -0.00001   0.00002   0.00001   0.00003   1.91503
   A44        2.23692   0.00000  -0.00004  -0.00002  -0.00006   2.23686
   A45        2.13107   0.00000   0.00003   0.00001   0.00004   2.13111
   A46        1.91459   0.00000   0.00000  -0.00002  -0.00002   1.91457
   A47        2.18179   0.00000   0.00001   0.00001   0.00002   2.18181
   A48        2.18681   0.00000  -0.00001   0.00000   0.00000   2.18680
   A49        1.90783  -0.00001   0.00000  -0.00001   0.00000   1.90783
   A50        2.17564   0.00000   0.00000   0.00001   0.00001   2.17565
   A51        2.19971   0.00000  -0.00001   0.00000  -0.00001   2.19970
   A52        1.85757   0.00001  -0.00001   0.00002   0.00001   1.85758
   A53        2.19481  -0.00002   0.00001  -0.00008  -0.00007   2.19474
   A54        2.22955   0.00001  -0.00001   0.00006   0.00005   2.22960
   A55        1.94653   0.00000  -0.00001  -0.00001  -0.00002   1.94651
   A56        1.94614   0.00000  -0.00002   0.00001  -0.00001   1.94613
   A57        1.91670   0.00000   0.00003   0.00001   0.00004   1.91674
   A58        1.89839   0.00000  -0.00001   0.00003   0.00002   1.89840
   A59        1.87660   0.00000  -0.00002  -0.00002  -0.00004   1.87656
   A60        1.87686   0.00000   0.00002  -0.00002   0.00000   1.87686
   A61        1.97280   0.00001  -0.00002   0.00009   0.00007   1.97287
   A62        1.90966   0.00000   0.00000  -0.00003  -0.00003   1.90963
   A63        1.90986   0.00000   0.00001  -0.00004  -0.00003   1.90983
   A64        1.90599   0.00000   0.00001   0.00000   0.00001   1.90600
   A65        1.90638   0.00000   0.00000   0.00000   0.00000   1.90638
   A66        1.85547   0.00000   0.00000  -0.00002  -0.00002   1.85544
   A67        2.30045   0.00000  -0.00001   0.00007   0.00006   2.30051
   A68        2.15073  -0.00001   0.00002  -0.00007  -0.00006   2.15068
   A69        1.83200   0.00001  -0.00001   0.00001   0.00000   1.83200
   A70        1.91225   0.00000   0.00000   0.00002   0.00001   1.91227
   A71        2.23955   0.00000   0.00002  -0.00003  -0.00001   2.23954
   A72        2.13138   0.00001  -0.00002   0.00002   0.00000   2.13137
   A73        1.91241   0.00000   0.00002  -0.00003  -0.00001   1.91240
   A74        2.18583   0.00000  -0.00002   0.00002   0.00000   2.18583
   A75        2.18494   0.00000   0.00000   0.00001   0.00001   2.18495
   A76        1.91065   0.00000  -0.00001   0.00006   0.00005   1.91070
   A77        2.17462   0.00000  -0.00001   0.00001   0.00000   2.17463
   A78        2.19788   0.00000   0.00001  -0.00007  -0.00006   2.19782
   A79        1.85746   0.00000   0.00001  -0.00006  -0.00005   1.85741
   A80        2.17396   0.00001  -0.00014   0.00012  -0.00002   2.17394
   A81        2.25164  -0.00002   0.00013  -0.00006   0.00007   2.25171
   A82        1.94034   0.00001  -0.00002   0.00004   0.00002   1.94035
   A83        2.15060  -0.00001   0.00023   0.00001   0.00024   2.15084
   A84        2.18766   0.00000  -0.00016  -0.00004  -0.00020   2.18746
   A85        1.89015   0.00001  -0.00070  -0.00032  -0.00102   1.88913
   A86        1.86986  -0.00003   0.00028  -0.00043  -0.00014   1.86972
   A87        1.71660   0.00002   0.00101   0.00037   0.00139   1.71799
   A88        1.79480   0.00002   0.00052   0.00062   0.00113   1.79593
   A89        1.94590   0.00000  -0.00022   0.00072   0.00051   1.94641
   A90        2.22731  -0.00001  -0.00095  -0.00105  -0.00201   2.22530
    D1        3.12493   0.00000  -0.00017   0.00002  -0.00014   3.12479
    D2        1.01727   0.00000  -0.00012   0.00001  -0.00011   1.01716
    D3       -1.01482   0.00000  -0.00014   0.00001  -0.00013  -1.01494
    D4        1.03929   0.00000  -0.00018   0.00003  -0.00015   1.03914
    D5       -1.06837   0.00000  -0.00014   0.00002  -0.00012  -1.06849
    D6       -3.10046   0.00000  -0.00016   0.00002  -0.00013  -3.10059
    D7       -1.07503   0.00000  -0.00022   0.00004  -0.00018  -1.07521
    D8        3.10050   0.00000  -0.00017   0.00002  -0.00015   3.10035
    D9        1.06841   0.00000  -0.00019   0.00003  -0.00016   1.06825
   D10       -1.75996   0.00000  -0.00175  -0.00079  -0.00254  -1.76250
   D11        1.30626   0.00000  -0.00184  -0.00051  -0.00236   1.30391
   D12        0.35690   0.00000  -0.00175  -0.00081  -0.00256   0.35435
   D13       -2.86005   0.00000  -0.00184  -0.00053  -0.00238  -2.86243
   D14        2.38325   0.00000  -0.00176  -0.00081  -0.00257   2.38069
   D15       -0.83370   0.00000  -0.00186  -0.00053  -0.00238  -0.83609
   D16        3.06783   0.00001   0.00005   0.00029   0.00033   3.06816
   D17       -0.06687   0.00001  -0.00034   0.00016  -0.00018  -0.06705
   D18       -0.00858   0.00001   0.00013   0.00005   0.00018  -0.00840
   D19        3.13991   0.00000  -0.00025  -0.00008  -0.00033   3.13958
   D20       -3.07893  -0.00001  -0.00006  -0.00027  -0.00034  -3.07927
   D21        0.06847   0.00000  -0.00010  -0.00011  -0.00021   0.06826
   D22        0.00446  -0.00001  -0.00014  -0.00006  -0.00020   0.00426
   D23       -3.13132   0.00000  -0.00018   0.00011  -0.00007  -3.13139
   D24        0.00963   0.00000  -0.00008  -0.00002  -0.00010   0.00953
   D25       -3.06831   0.00000   0.00024   0.00055   0.00080  -3.06752
   D26       -3.13839   0.00000   0.00028   0.00010   0.00038  -3.13802
   D27        0.06684   0.00000   0.00060   0.00067   0.00127   0.06812
   D28        0.00147   0.00001   0.00010   0.00004   0.00014   0.00161
   D29        3.13963   0.00001  -0.00001   0.00012   0.00011   3.13973
   D30        3.13724   0.00000   0.00014  -0.00013   0.00001   3.13725
   D31       -0.00779   0.00000   0.00003  -0.00005  -0.00002  -0.00781
   D32       -0.00667   0.00000  -0.00001  -0.00001  -0.00002  -0.00670
   D33        3.07105   0.00000  -0.00034  -0.00058  -0.00092   3.07014
   D34        3.13841   0.00000   0.00010  -0.00009   0.00001   3.13842
   D35       -0.06705  -0.00001  -0.00023  -0.00066  -0.00088  -0.06794
   D36        1.03075   0.00000  -0.00016  -0.00007  -0.00023   1.03052
   D37        2.95569   0.00001   0.00025   0.00029   0.00053   2.95622
   D38       -0.99406  -0.00001  -0.00014  -0.00093  -0.00108  -0.99514
   D39       -2.03445   0.00000   0.00023   0.00061   0.00084  -2.03361
   D40       -0.10951   0.00001   0.00064   0.00097   0.00161  -0.10790
   D41        2.22392  -0.00001   0.00024  -0.00025  -0.00001   2.22392
   D42       -1.05143   0.00000   0.00000   0.00038   0.00038  -1.05104
   D43        1.05922   0.00000  -0.00003   0.00035   0.00031   1.05953
   D44        3.08937   0.00000  -0.00002   0.00035   0.00033   3.08969
   D45       -3.13663   0.00000  -0.00004   0.00039   0.00036  -3.13627
   D46       -1.02598   0.00000  -0.00007   0.00036   0.00029  -1.02569
   D47        1.00417   0.00000  -0.00006   0.00036   0.00030   1.00447
   D48        1.06118   0.00000  -0.00001   0.00042   0.00041   1.06158
   D49       -3.11136   0.00000  -0.00004   0.00038   0.00033  -3.11103
   D50       -1.08121   0.00000  -0.00003   0.00038   0.00035  -1.08086
   D51        1.55847   0.00000   0.00199   0.00211   0.00410   1.56257
   D52       -1.50263   0.00001   0.00201   0.00248   0.00450  -1.49813
   D53       -0.55893   0.00001   0.00199   0.00213   0.00413  -0.55480
   D54        2.66316   0.00002   0.00202   0.00250   0.00452   2.66768
   D55       -2.58433   0.00000   0.00202   0.00213   0.00415  -2.58018
   D56        0.63776   0.00001   0.00204   0.00250   0.00455   0.64230
   D57       -3.07058   0.00000  -0.00022   0.00032   0.00010  -3.07048
   D58        0.04989   0.00001  -0.00013   0.00040   0.00027   0.05016
   D59        0.00159   0.00000  -0.00024  -0.00001  -0.00025   0.00135
   D60        3.12206   0.00000  -0.00015   0.00008  -0.00008   3.12199
   D61        3.07878   0.00000   0.00022  -0.00014   0.00008   3.07887
   D62       -0.06389  -0.00001   0.00014  -0.00032  -0.00018  -0.06407
   D63       -0.00051   0.00001   0.00024   0.00015   0.00039  -0.00012
   D64        3.14000   0.00000   0.00016  -0.00003   0.00012   3.14013
   D65       -0.00210   0.00000   0.00016  -0.00014   0.00002  -0.00208
   D66        3.08912   0.00000   0.00001  -0.00025  -0.00024   3.08888
   D67       -3.12409  -0.00001   0.00008  -0.00021  -0.00014  -3.12423
   D68       -0.03287   0.00000  -0.00007  -0.00033  -0.00040  -0.03327
   D69       -0.00080  -0.00002  -0.00015  -0.00024  -0.00039  -0.00120
   D70        3.14136  -0.00001   0.00004  -0.00032  -0.00028   3.14108
   D71       -3.14131  -0.00001  -0.00007  -0.00006  -0.00013  -3.14144
   D72        0.00085   0.00000   0.00012  -0.00013  -0.00002   0.00084
   D73        0.00175   0.00001   0.00000   0.00023   0.00023   0.00198
   D74       -3.08815   0.00001   0.00015   0.00035   0.00050  -3.08765
   D75       -3.14043   0.00001  -0.00019   0.00031   0.00012  -3.14031
   D76        0.05286   0.00001  -0.00004   0.00043   0.00039   0.05325
   D77       -0.67208  -0.00002   0.00097   0.00002   0.00099  -0.67109
   D78       -2.64743   0.00001   0.00069   0.00035   0.00104  -2.64639
   D79        1.19782   0.00001   0.00170   0.00064   0.00234   1.20016
   D80        2.40841  -0.00002   0.00079  -0.00012   0.00067   2.40908
   D81        0.43306   0.00001   0.00051   0.00021   0.00072   0.43377
   D82       -2.00488   0.00001   0.00152   0.00050   0.00202  -2.00286
   D83       -1.06035   0.00000  -0.00006  -0.00022  -0.00027  -1.06063
   D84        3.09480   0.00000  -0.00006  -0.00025  -0.00031   3.09448
   D85        1.06833   0.00000  -0.00006  -0.00019  -0.00025   1.06809
   D86        1.06575   0.00000  -0.00009  -0.00018  -0.00027   1.06548
   D87       -1.06229   0.00000  -0.00009  -0.00022  -0.00031  -1.06259
   D88       -3.08875   0.00000  -0.00009  -0.00015  -0.00024  -3.08899
   D89       -3.13885   0.00000  -0.00005  -0.00019  -0.00024  -3.13910
   D90        1.01630   0.00000  -0.00005  -0.00023  -0.00028   1.01601
   D91       -1.01017   0.00000  -0.00006  -0.00016  -0.00022  -1.01038
   D92        0.01200  -0.00001   0.00042   0.00030   0.00072   0.01272
   D93       -3.12919  -0.00001   0.00030   0.00028   0.00057  -3.12862
   D94        2.14210   0.00000   0.00042   0.00032   0.00073   2.14283
   D95       -0.99909   0.00000   0.00029   0.00030   0.00059  -0.99850
   D96       -2.11864   0.00000   0.00042   0.00029   0.00071  -2.11793
   D97        1.02336   0.00000   0.00029   0.00027   0.00057   1.02392
   D98        3.14070   0.00000   0.00025  -0.00030  -0.00006   3.14064
   D99        0.00131  -0.00001   0.00023  -0.00052  -0.00030   0.00102
   D100      -0.00124   0.00000   0.00036  -0.00029   0.00007  -0.00117
   D101      -3.14063  -0.00001   0.00033  -0.00051  -0.00017  -3.14080
   D102      -3.14128   0.00002  -0.00007   0.00058   0.00051  -3.14077
   D103       0.00539   0.00000  -0.00011   0.00001  -0.00011   0.00529
   D104       0.00062   0.00002  -0.00017   0.00056   0.00040   0.00102
   D105      -3.13589   0.00000  -0.00021  -0.00001  -0.00022  -3.13611
   D106       0.00142  -0.00001  -0.00042  -0.00009  -0.00051   0.00091
   D107      -3.12456   0.00000  -0.00068   0.00016  -0.00052  -3.12508
   D108       3.14097  -0.00001  -0.00040   0.00011  -0.00028   3.14068
   D109       0.01499   0.00001  -0.00066   0.00037  -0.00030   0.01469
   D110       0.00025  -0.00003  -0.00009  -0.00065  -0.00074  -0.00048
   D111      -3.13231  -0.00001  -0.00007  -0.00059  -0.00066  -3.13297
   D112       3.13677  -0.00001  -0.00005  -0.00007  -0.00012   3.13665
   D113       0.00420   0.00000  -0.00003  -0.00002  -0.00004   0.00416
   D114      -0.00101   0.00002   0.00031   0.00045   0.00075  -0.00025
   D115       3.12404   0.00001   0.00058   0.00018   0.00076   3.12480
   D116       3.13141   0.00001   0.00028   0.00039   0.00067   3.13208
   D117      -0.02673   0.00000   0.00056   0.00012   0.00068  -0.02605
   D118      -1.05599  -0.00002  -0.00029  -0.00043  -0.00071  -1.05670
   D119       0.93419  -0.00002  -0.00073  -0.00068  -0.00141   0.93278
   D120      -3.07073   0.00000  -0.00136   0.00021  -0.00116  -3.07188
   D121       2.10488   0.00000  -0.00061  -0.00012  -0.00073   2.10415
   D122      -2.18812   0.00000  -0.00106  -0.00037  -0.00142  -2.18955
   D123       0.09014   0.00002  -0.00169   0.00052  -0.00117   0.08897
   D124      -0.49937   0.00002  -0.00105   0.00150   0.00045  -0.49892
   D125      -2.48044   0.00000  -0.00069   0.00143   0.00074  -2.47969
   D126       1.58246  -0.00002  -0.00024   0.00063   0.00038   1.58285
   D127       2.75418   0.00002  -0.00163   0.00142  -0.00021   2.75397
   D128       0.77311   0.00000  -0.00127   0.00135   0.00008   0.77320
   D129      -1.44717  -0.00002  -0.00083   0.00055  -0.00028  -1.44745
         Item               Value     Threshold  Converged?
 Maximum Force            0.000046     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.015953     0.001800     NO 
 RMS     Displacement     0.002919     0.001200     NO 
 Predicted change in Energy=-2.982033D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.251459   -3.154543    1.612515
      3          6           0       -2.007634   -2.648720    0.938006
      4          6           0       -1.803659   -1.622247    0.033187
      5          7           0       -0.725166   -3.145180    1.215942
      6          6           0        0.203590   -2.436330    0.507271
      7          7           0       -0.420005   -1.485670   -0.229244
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.154656    4.380222    1.160050
     10          6           0       -1.157601    3.538897    0.412809
     11          6           0       -1.229923    2.246840   -0.073857
     12          7           0        0.157653    3.951080    0.144597
     13          6           0        0.837575    2.944172   -0.475780
     14          7           0        0.016357    1.875098   -0.627107
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.706926   -0.010693    0.997937
     17          6           0        4.577454   -0.105246    0.007257
     18          6           0        3.207959    0.032956    0.153268
     19          7           0        4.771009   -0.377071   -1.355994
     20          6           0        3.562112   -0.398052   -1.995119
     21          7           0        2.575614   -0.150303   -1.102661
     22          1           0       -4.311580   -3.028694    3.516644
     23          1           0       -3.413824   -1.553006    3.114124
     24          1           0       -2.552860   -2.991742    3.704238
     25          1           0       -4.120324   -2.825141    1.032435
     26          1           0       -3.266345   -4.252815    1.598802
     27          1           0       -2.543737   -0.987724   -0.428252
     28          1           0       -0.521013   -3.916001    1.842895
     29          1           0        1.266182   -2.613630    0.540394
     30          1           0       -2.225011    3.167917    2.995520
     31          1           0       -2.794039    4.835522    3.197334
     32          1           0       -1.058544    4.506823    3.073963
     33          1           0       -3.162888    4.101912    0.833868
     34          1           0       -2.024365    5.438011    0.895314
     35          1           0       -2.069043    1.571206   -0.047073
     36          1           0        0.541300    4.861240    0.377018
     37          1           0        1.866867    3.002653   -0.790466
     38          1           0        4.692168    1.235738    2.496020
     39          1           0        4.569889   -0.516127    2.808392
     40          1           0        6.086963    0.339782    3.109144
     41          1           0        6.278100   -0.950317    0.986100
     42          1           0        6.403493    0.778176    0.678795
     43          1           0        2.649655    0.247349    1.050249
     44          1           0        5.669560   -0.537655   -1.799125
     45          1           0        3.429179   -0.592511   -3.047178
     46          8           0       -0.585191   -0.390709   -3.273359
     47          1           0       -0.944796   -1.268703   -3.514630
     48          1           0       -0.699490    0.250495   -4.002963
     49         42           0        0.492827   -0.012801   -1.426924
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554163   0.000000
     3  C    2.542701   1.502637   0.000000
     4  C    3.578878   2.634072   1.383456   0.000000
     5  N    3.282806   2.557247   1.403013   2.209385   0.000000
     6  C    4.417549   3.697939   2.262776   2.217326   1.366481
     7  N    4.589275   3.767538   2.288171   1.414928   2.221634
     8  C    6.996060   7.539991   7.080241   6.416514   7.617452
     9  C    7.387815   7.627606   7.033985   6.117405   7.660172
    10  C    7.094283   7.115172   6.267774   5.215257   6.746029
    11  C    6.206634   6.008776   5.059171   3.912858   5.567067
    12  N    8.042797   8.016652   6.991090   5.909410   7.230772
    13  C    7.855657   7.633839   6.432298   5.299750   6.510322
    14  N    6.762788   6.402485   5.197216   3.997482   5.399063
    15  C    9.117421   9.184102   7.946781   7.668925   6.974204
    16  C    9.691362   9.513893   8.153356   7.741882   7.158515
    17  C    8.903401   8.553767   7.120319   6.559006   6.230561
    18  C    7.693266   7.349396   5.916892   5.279245   5.167135
    19  N    9.555443   8.993686   7.508184   6.834219   6.669724
    20  C    8.889820   8.187674   6.685117   5.865507   6.019831
    21  N    7.695359   7.095943   5.604692   4.757604   5.023978
    22  H    1.095057   2.182980   3.478782   4.516884   4.262531
    23  H    1.096192   2.201388   2.813086   3.477011   3.656090
    24  H    1.097305   2.211300   2.840242   3.989165   3.091217
    25  H    2.179162   1.095412   2.122146   2.795066   3.415143
    26  H    2.184165   1.098459   2.143391   3.392712   2.798398
    27  H    3.967627   3.059527   2.216523   1.078545   3.265760
    28  H    3.365346   2.843981   2.152874   3.190852   1.014354
    29  H    5.296776   4.674517   3.298060   3.265582   2.168957
    30  H    5.930985   6.552846   6.173645   5.647887   6.728419
    31  H    7.507869   8.158555   7.857282   7.259164   8.479255
    32  H    7.523434   8.101928   7.527609   6.882370   7.881405
    33  H    7.116075   7.298649   6.849562   5.937557   7.655639
    34  H    8.484667   8.709312   8.086862   7.116124   8.686880
    35  H    5.411570   5.146362   4.333812   3.205465   5.064139
    36  H    8.892914   8.953448   7.950552   6.903090   8.149263
    37  H    8.628645   8.359583   7.066639   5.961615   6.967076
    38  H    8.980448   9.119010   7.899606   7.511950   7.083682
    39  H    8.239211   8.340554   7.163107   7.038990   6.122534
    40  H    9.931353  10.082476   8.897611   8.693272   7.882530
    41  H   10.030443   9.801199   8.458149   8.165437   7.342750
    42  H   10.643519  10.466910   9.086136   8.575324   8.154693
    43  H    6.992449   6.834629   5.485450   4.935768   4.788123
    44  H   10.497150   9.903129   8.419488   7.770631   7.535405
    45  H    9.388251   8.538599   7.047597   6.158863   6.476796
    46  O    7.296772   6.214461   4.985735   3.732907   5.268826
    47  H    7.161562   5.929984   4.781217   3.667376   5.093890
    48  H    8.106745   7.045596   5.876211   4.584414   6.226414
    49  Mo   6.500101   5.755728   4.335120   3.161659   4.275517
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354651   0.000000
     8  C    7.350196   6.606945   0.000000
     9  C    7.242432   6.272786   1.553938   0.000000
    10  C    6.129037   5.118842   2.543984   1.503435   0.000000
    11  C    4.932012   3.822531   3.494564   2.632295   1.382565
    12  N    6.397863   5.480119   3.384646   2.561655   1.404181
    13  C    5.506190   4.611485   4.472508   3.700220   2.263628
    14  N    4.462094   3.412253   4.557641   3.766015   2.286444
    15  C    6.026989   6.488522   8.270319   8.539637   7.448003
    16  C    6.034167   6.420344   8.989382   9.006158   7.750077
    17  C    4.981431   5.190000   8.350638   8.171270   6.806989
    18  C    3.904986   3.951539   7.178342   6.976387   5.605095
    19  N    5.345430   5.426342   9.162733   8.770812   7.322014
    20  C    4.657918   4.489819   8.644169   8.091256   6.601012
    21  N    3.666647   3.394082   7.404310   6.929717   5.462942
    22  H    5.458386   5.617558   7.627290   8.068327   7.919257
    23  H    4.545506   4.488385   5.936057   6.372371   6.189921
    24  H    4.257592   4.721186   7.287492   7.808797   7.445099
    25  H    4.373009   4.132600   7.520488   7.469766   7.047173
    26  H    4.065896   4.370412   8.619575   8.715371   8.158686
    27  H    3.243681   2.190386   6.085921   5.611500   4.808227
    28  H    2.120936   3.195383   8.310769   8.483065   7.617473
    29  H    1.077791   2.169761   7.885354   7.810254   6.613969
    30  H    6.595230   5.942476   1.096265   2.200815   2.819111
    31  H    8.312764   7.571984   1.095166   2.183263   3.480338
    32  H    7.509212   6.872327   1.097031   2.209197   2.833450
    33  H    7.361280   6.314641   2.177982   1.095620   2.124960
    34  H    8.192656   7.195552   2.184352   1.098171   2.142598
    35  H    4.640312   3.478074   3.808647   3.058602   2.216760
    36  H    7.306540   6.447862   3.538298   2.848280   2.153169
    37  H    5.833793   5.068510   5.380763   4.677056   3.298913
    38  H    6.130786   6.400581   7.367658   7.651901   6.622998
    39  H    5.295932   5.921679   8.130435   8.480022   7.415266
    40  H    7.006470   7.537754   9.015503   9.383411   8.365899
    41  H    6.271936   6.828490   9.942035   9.977789   8.704674
    42  H    6.985790   7.246355   9.340733   9.297755   8.053724
    43  H    3.671538   3.750102   6.361124   6.338304   5.073048
    44  H    6.229065   6.359721  10.114549   9.703637   8.253547
    45  H    5.141809   4.853319   9.277122   8.579514   7.076623
    46  O    4.370344   3.239269   7.679548   6.699263   5.418237
    47  H    4.342561   3.334103   8.357157   7.431470   6.211528
    48  H    5.326987   4.163332   7.900461   6.769701   5.524716
    49  Mo   3.114203   2.106429   6.426658   5.744584   4.327017
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208512   0.000000
    13  C    2.218640   1.364194   0.000000
    14  N    1.413326   2.219278   1.356547   0.000000
    15  C    7.200962   6.665036   5.902486   6.250758   0.000000
    16  C    7.373268   6.871555   5.883337   6.211244   1.543204
    17  C    6.266141   6.000608   4.849636   5.012763   2.542781
    18  C    4.964642   4.965495   3.806521   3.766802   3.056835
    19  N    6.673828   6.501364   5.222771   5.311334   3.874790
    20  C    5.800888   5.923147   4.571865   4.428436   4.781203
    21  N    4.613767   4.921741   3.604100   3.298212   4.441957
    22  H    7.086576   8.947737   8.839026   7.742667  10.153337
    23  H    5.419546   7.201980   7.154469   6.124937   8.858655
    24  H    6.592943   8.259583   8.012657   7.003396   8.534112
    25  H    5.941657   8.062662   7.755028   6.477535   9.948500
    26  H    7.013581   9.007907   8.540649   7.299461   9.662941
    27  H    3.509145   5.658396   5.186071   3.845695   8.377657
    28  H    6.492850   8.076867   7.367768   6.318743   7.140644
    29  H    5.498365   6.669402   5.666170   4.803520   5.258015
    30  H    3.355541   3.797130   4.634590   4.451801   8.011429
    31  H    4.455157   4.337502   5.500690   5.593638   9.255711
    32  H    3.878875   3.220120   4.317155   4.666831   7.601365
    33  H    2.828711   3.394677   4.365689   4.147378   9.357315
    34  H    3.428411   2.745130   4.036067   4.379116   9.030979
    35  H    1.077645   3.264768   3.243032   2.185791   7.813961
    36  H    3.189923   1.014689   2.119007   3.193880   6.868872
    37  H    3.267245   2.166857   1.077909   2.173121   5.395366
    38  H    6.534353   5.784817   5.158317   5.659145   1.097093
    39  H    7.041248   6.820526   6.057196   6.185084   1.097002
    40  H    8.203974   7.548956   6.869542   7.291710   1.094378
    41  H    8.228957   7.886172   6.848610   7.056546   2.172300
    42  H    7.809770   7.025896   6.083094   6.610910   2.172479
    43  H    4.506962   4.554988   3.589604   3.520987   2.925848
    44  H    7.637593   7.369391   6.101019   6.257292   4.335426
    45  H    6.213678   6.444730   5.082975   4.857283   5.835305
    46  O    4.196327   5.575426   4.579536   3.535307   8.174172
    47  H    4.927399   6.469271   5.491791   4.375510   8.711320
    48  H    4.438989   5.624169   4.696752   3.814207   8.750603
    49  Mo   3.147163   4.277192   3.125254   2.104969   6.116560
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505355   0.000000
    18  C    2.638221   1.384174   0.000000
    19  N    2.559524   1.403498   2.211136   0.000000
    20  C    3.702520   2.264103   2.219630   1.367609   0.000000
    21  N    3.773211   2.289391   1.418028   2.221567   1.353158
    22  H   10.762095   9.993862   8.788029  10.642703   9.964679
    23  H    9.489208   8.695353   7.424954   9.399802   8.723644
    24  H    9.188840   8.534688   7.412503   9.278012   8.752301
    25  H   10.222386   9.170615   7.914884   9.526461   8.606781
    26  H    9.943653   9.014462   7.897722   9.399536   8.625734
    27  H    8.429831   7.188866   5.870430   7.398589   6.331206
    28  H    7.399501   6.624635   5.688087   7.124775   6.616512
    29  H    5.167672   4.188168   3.305265   4.569715   4.075402
    30  H    8.775507   8.118919   6.886475   8.969220   8.432876
    31  H   10.029435   9.430095   8.267706  10.253481   9.734090
    32  H    8.395798   7.901921   6.837324   8.801173   8.432310
    33  H    9.778243   8.848523   7.589948   9.370352   8.571958
    34  H    9.458952   8.666047   7.559264   9.222835   8.580382
    35  H    8.003758   6.854879   5.500281   7.231554   6.275568
    36  H    7.127760   6.410401   5.520277   6.952242   6.512486
    37  H    5.198528   4.200319   3.392383   4.491815   3.986206
    38  H    2.197175   2.829371   3.022921   4.176767   4.910868
    39  H    2.196830   2.831119   3.034143   4.171557   4.909508
    40  H    2.173581   3.478271   4.137633   4.709890   5.742192
    41  H    1.099670   2.136463   3.329595   2.843472   4.070535
    42  H    1.099714   2.136777   3.323097   2.853062   4.075141
    43  H    3.068587   2.220037   1.078073   3.268034   3.243976
    44  H    2.846514   2.154690   3.193261   1.014665   2.121141
    45  H    4.678632   3.299324   3.268487   2.169569   1.078107
    46  O    7.614402   6.123466   5.129255   5.689056   4.339824
    47  H    8.135801   6.652260   5.691499   6.174557   4.835201
    48  H    8.131383   6.637361   5.708742   6.109554   4.755345
    49  Mo   5.750373   4.330081   3.141821   4.294248   3.145119
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.778187   0.000000
    23  H    7.458031   1.773596   0.000000
    24  H    7.581642   1.769083   1.777485   0.000000
    25  H    7.519906   2.499861   2.539862   3.102133   0.000000
    26  H    7.632627   2.503818   3.099503   2.555822   1.757358
    27  H    5.231047   4.780485   3.691209   4.592781   2.827603
    28  H    5.696129   4.237587   3.945646   2.906415   3.847319
    29  H    3.237626   6.335754   5.445316   4.973727   5.413067
    30  H    7.131036   6.559217   4.869749   6.208958   6.585033
    31  H    8.495975   8.015659   6.419062   7.847368   8.070414
    32  H    7.234648   8.219625   6.501576   7.671943   8.203660
    33  H    7.400127   7.704695   6.102511   7.676659   6.995726
    34  H    7.508726   9.153569   7.465122   8.901129   8.525933
    35  H    5.064652   6.236035   4.643523   5.926795   4.970006
    36  H    5.607445   9.780529   8.017313   9.072681   9.013366
    37  H    3.246679   9.648914   7.992844   8.698800   8.551761
    38  H    4.399025  10.014716   8.594548   8.474774   9.812892
    39  H    4.405371   9.257165   8.056566   7.593732   9.165445
    40  H    5.505366  10.938116   9.687498   9.278994  10.886605
    41  H    4.325662  11.084432   9.941082   9.462639  10.566189
    42  H    4.322999  11.720002  10.380027  10.177516  11.129227
    43  H    2.190578   8.079255   6.653318   6.678438   7.434591
    44  H    3.194934  11.579543  10.376840  10.194004  10.444719
    45  H    2.169163  10.437342   9.258018   9.333955   8.866955
    46  O    3.841928   8.182242   7.081811   7.702204   6.079761
    47  H    4.411542   7.991972   7.079358   7.593865   5.760407
    48  H    4.393028   8.963524   7.827717   8.564346   6.820329
    49  Mo   2.112358   7.524414   6.185085   6.669267   5.936234
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.910490   0.000000
    28  H    2.776666   4.221887   0.000000
    29  H    4.934669   4.254095   2.566466   0.000000
    30  H    7.622497   5.393807   7.376588   7.186262   0.000000
    31  H    9.239927   6.864235   9.142774   8.890140   1.773536
    32  H    9.153237   6.682915   8.529270   7.907224   1.777489
    33  H    8.390310   5.280216   8.502033   8.049925   2.534700
    34  H    9.795383   6.581158   9.521320   8.705320   3.099105
    35  H    6.169413   2.630352   6.006481   5.383465   3.439649
    36  H    9.952734   6.661553   8.961990   7.511712   4.168498
    37  H    9.203276   5.958836   7.778454   5.802986   5.577138
    38  H    9.709127   8.115015   7.358277   5.511759   7.199318
    39  H    8.765416   7.829555   6.197468   4.523032   7.731615
    40  H   10.528887   9.421487   7.961183   6.209754   8.780671
    41  H   10.118218   8.934573   7.467083   5.299489   9.659220
    42  H   10.939061   9.186777   8.446255   6.157554   9.248198
    43  H    7.453284   5.539196   5.292911   3.218563   6.006344
    44  H   10.256643   8.339070   7.937300   5.401181   9.952092
    45  H    8.933813   6.533812   7.110726   4.651253   9.089824
    46  O    6.770702   3.505276   6.213523   4.786823   7.392677
    47  H    6.359380   3.487305   5.990898   4.810455   7.981516
    48  H    7.632059   4.208680   7.180920   5.719193   7.734166
    49  Mo   6.423715   3.341937   5.191779   3.351527   6.087825
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770651   0.000000
    33  H    2.502041   3.100039   0.000000
    34  H    2.500938   2.558600   1.756465   0.000000
    35  H    4.659137   4.402252   2.894309   3.980235   0.000000
    36  H    4.367990   3.155730   3.808714   2.680287   4.221145
    37  H    6.402031   5.074876   5.398635   4.890246   4.253594
    38  H    8.336281   6.641138   8.525234   8.082894   7.231448
    39  H    9.111469   7.548498   9.220676   9.088224   7.522370
    40  H    9.954479   8.271865  10.241594   9.832936   8.831678
    41  H   10.984954   9.379014  10.708896  10.476159   8.780679
    42  H   10.363382   8.678804  10.128520   9.632743   8.540471
    43  H    7.436069   5.999107   6.977832   6.986662   5.022233
    44  H   11.201256   9.719112  10.318448  10.107674   8.209930
    45  H   10.353064   9.143919   8.975270   9.036127   6.626669
    46  O    8.605950   8.031089   6.610407   7.309107   4.057074
    47  H    9.259143   8.762374   7.257608   8.098956   4.620927
    48  H    8.789419   8.266083   6.655574   7.256634   4.389649
    49  Mo   7.462807   6.564430   5.950318   6.437421   3.313041
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564076   0.000000
    38  H    5.904586   4.680311   0.000000
    39  H    7.145430   5.713135   1.783692   0.000000
    40  H    7.659143   6.333013   1.767516   1.767638   0.000000
    41  H    8.188776   6.183942   3.094168   2.535203   2.491627
    42  H    7.150369   5.261939   2.537775   3.093947   2.489774
    43  H    5.117264   3.404804   2.690544   2.713164   4.007827
    44  H    7.757751   5.292603   4.748525   4.736977   5.003521
    45  H    7.057504   4.523138   5.971992   5.966134   6.770029
    46  O    6.494398   4.867469   7.986338   7.973599   9.262160
    47  H    7.411451   5.794049   8.612520   8.423700   9.793224
    48  H    6.479410   4.947798   8.501615   8.645728   9.830869
    49  Mo   5.197386   3.374319   5.880714   5.900311   7.210727
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760070   0.000000
    43  H    3.821535   3.809338   0.000000
    44  H    2.880640   2.900027   4.225516   0.000000
    45  H    4.950930   4.960666   4.254636   2.565142   0.000000
    46  O    8.096970   8.113416   5.437365   6.427820   4.025798
    47  H    8.516347   8.704705   6.004716   6.872197   4.450551
    48  H    8.661378   8.523478   6.062321   6.785490   4.320891
    49  Mo   6.338060   6.324213   3.294840   5.216567   3.403447
                   46         47         48         49
    46  O    0.000000
    47  H    0.978979   0.000000
    48  H    0.978023   1.614499   0.000000
    49  Mo   2.171235   2.828881   2.850776   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.646144   -2.502536    2.227157
      2          6           0       -4.227680   -3.062712    0.839168
      3          6           0       -2.837726   -2.649009    0.445725
      4          6           0       -2.378017   -1.665341   -0.411606
      5          7           0       -1.680153   -3.206788    1.009067
      6          6           0       -0.577076   -2.574054    0.508930
      7          7           0       -0.964763   -1.614541   -0.365206
      8          6           0       -2.839837    4.253243    2.023294
      9          6           0       -2.597882    4.380723    0.493611
     10          6           0       -1.515040    3.461448    0.000962
     11          6           0       -1.558290    2.160323   -0.464537
     12          7           0       -0.150207    3.790901    0.021305
     13          6           0        0.585870    2.728144   -0.414314
     14          7           0       -0.246373    1.702078   -0.722173
     15          6           0        4.059161   -0.080817    3.443837
     16          6           0        4.823729   -0.443759    2.153415
     17          6           0        3.934857   -0.507380    0.940174
     18          6           0        2.577745   -0.288533    0.778034
     19          7           0        4.405036   -0.833595   -0.341357
     20          6           0        3.366390   -0.807983   -1.230689
     21          7           0        2.225596   -0.476933   -0.582590
     22          1           0       -5.669086   -2.816424    2.459999
     23          1           0       -4.616117   -1.406797    2.236727
     24          1           0       -3.995202   -2.871325    3.029869
     25          1           0       -4.926605   -2.704451    0.075572
     26          1           0       -4.306615   -4.158322    0.843802
     27          1           0       -2.958758   -1.005912   -1.037029
     28          1           0       -1.665904   -3.967048    1.680420
     29          1           0        0.439559   -2.809037    0.778876
     30          1           0       -3.142578    3.234338    2.291580
     31          1           0       -3.638480    4.936685    2.330647
     32          1           0       -1.941604    4.508105    2.599229
     33          1           0       -3.525414    4.148518   -0.041318
     34          1           0       -2.348104    5.420487    0.243650
     35          1           0       -2.422790    1.533649   -0.610272
     36          1           0        0.228414    4.685358    0.314884
     37          1           0        1.660682    2.719034   -0.495465
     38          1           0        3.584182    0.905101    3.366542
     39          1           0        3.289159   -0.826200    3.678178
     40          1           0        4.753245   -0.046731    4.289266
     41          1           0        5.324841   -1.413598    2.285979
     42          1           0        5.620352    0.294371    1.980424
     43          1           0        1.850897   -0.014448    1.525570
     44          1           0        5.367191   -1.058204   -0.572341
     45          1           0        3.455267   -1.028741   -2.282203
     46          8           0       -0.392104   -0.611325   -3.391504
     47          1           0       -0.743399   -1.475307   -3.689037
     48          1           0       -0.304345    0.011262   -4.140646
     49         42           0        0.276756   -0.234337   -1.360551
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1882229      0.1492116      0.1178929
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.8418382506 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51050.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000090    0.000170   -0.000901 Ang=   0.11 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587065     A.U. after   14 cycles
            NFock= 14  Conv=0.42D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51050.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003462    0.000001874   -0.000003433
      3        6          -0.000023387    0.000008346    0.000003565
      4        6           0.000015270   -0.000022211   -0.000007259
      5        7           0.000019779    0.000008509   -0.000003238
      6        6           0.000025948   -0.000009719    0.000020927
      7        7          -0.000023024    0.000005850   -0.000009740
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004647    0.000002708   -0.000006733
     10        6          -0.000006100   -0.000007661    0.000012116
     11        6          -0.000021452    0.000003736   -0.000008667
     12        7           0.000017433   -0.000010854   -0.000002702
     13        6          -0.000002273    0.000021386    0.000027847
     14        7           0.000029138   -0.000011826   -0.000011707
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000002715   -0.000000590   -0.000000671
     17        6          -0.000023689    0.000003516    0.000021493
     18        6           0.000029028   -0.000005467   -0.000000100
     19        7           0.000004668    0.000022813   -0.000003989
     20        6          -0.000010405   -0.000018121   -0.000028203
     21        7           0.000014303   -0.000008724    0.000060277
     22        1           0.000000801    0.000000470   -0.000003780
     23        1           0.000000240    0.000001966   -0.000001416
     24        1          -0.000001161    0.000002478   -0.000001985
     25        1           0.000000650   -0.000001026   -0.000001111
     26        1           0.000004657   -0.000000401    0.000002800
     27        1           0.000000538    0.000006226    0.000002405
     28        1          -0.000001167   -0.000003477   -0.000002581
     29        1          -0.000000339   -0.000006879   -0.000010458
     30        1          -0.000001498   -0.000001545   -0.000000709
     31        1          -0.000001901    0.000001893    0.000001535
     32        1          -0.000004153    0.000002005    0.000000623
     33        1           0.000003314   -0.000007226    0.000001652
     34        1          -0.000008766    0.000001045   -0.000005540
     35        1          -0.000001786    0.000000621   -0.000005043
     36        1           0.000001308    0.000000108   -0.000002082
     37        1          -0.000004764    0.000003772   -0.000005599
     38        1          -0.000001235   -0.000004595   -0.000000259
     39        1           0.000000607   -0.000001181    0.000004876
     40        1           0.000006630   -0.000004371   -0.000003724
     41        1          -0.000000352   -0.000009139   -0.000001832
     42        1          -0.000002376    0.000000622   -0.000007038
     43        1          -0.000000810   -0.000008417    0.000004384
     44        1          -0.000001715   -0.000001175   -0.000003954
     45        1           0.000001877   -0.000006320   -0.000000688
     46        8           0.000043440    0.000016126    0.000010799
     47        1           0.000002043   -0.000005178    0.000017016
     48        1          -0.000003517   -0.000006862    0.000015963
     49       42          -0.000078758    0.000039387   -0.000060269
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000078758 RMS     0.000014372

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000058777 RMS     0.000009141
 Search for a local minimum.
 Step number  32 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
                                                     31   32
 DE= -3.34D-08 DEPred=-2.98D-07 R= 1.12D-01
 Trust test= 1.12D-01 RLast= 1.41D-02 DXMaxT set to 1.81D+00
 ITU=  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00048   0.00121   0.00229   0.00231   0.00233
     Eigenvalues ---    0.00286   0.00322   0.00361   0.00506   0.00687
     Eigenvalues ---    0.00767   0.01053   0.01303   0.01382   0.01438
     Eigenvalues ---    0.01476   0.01565   0.01787   0.01856   0.01864
     Eigenvalues ---    0.01895   0.01952   0.02030   0.02063   0.02207
     Eigenvalues ---    0.02256   0.02322   0.02548   0.02651   0.03811
     Eigenvalues ---    0.03993   0.04055   0.04066   0.04143   0.04390
     Eigenvalues ---    0.04685   0.04919   0.05310   0.05328   0.05348
     Eigenvalues ---    0.05367   0.05370   0.05418   0.05557   0.05562
     Eigenvalues ---    0.05576   0.09404   0.09412   0.09456   0.10097
     Eigenvalues ---    0.11527   0.12194   0.12857   0.12925   0.13067
     Eigenvalues ---    0.14329   0.14553   0.15033   0.15771   0.15920
     Eigenvalues ---    0.15978   0.15986   0.15993   0.15996   0.15997
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16004
     Eigenvalues ---    0.16011   0.16014   0.16030   0.16037   0.16072
     Eigenvalues ---    0.16102   0.16274   0.17681   0.19508   0.20804
     Eigenvalues ---    0.22201   0.22868   0.22907   0.23177   0.23287
     Eigenvalues ---    0.23858   0.24234   0.24608   0.24908   0.25412
     Eigenvalues ---    0.26002   0.27372   0.27511   0.28089   0.32086
     Eigenvalues ---    0.32151   0.33025   0.33719   0.33765   0.33781
     Eigenvalues ---    0.33830   0.33855   0.33941   0.34034   0.34054
     Eigenvalues ---    0.34096   0.34117   0.34161   0.34219   0.34251
     Eigenvalues ---    0.34276   0.34398   0.35762   0.36077   0.36201
     Eigenvalues ---    0.36339   0.36389   0.36400   0.39134   0.39465
     Eigenvalues ---    0.40321   0.42740   0.43016   0.43090   0.45297
     Eigenvalues ---    0.45399   0.45436   0.45568   0.45579   0.45604
     Eigenvalues ---    0.49565   0.49961   0.50727   0.53094   0.54289
     Eigenvalues ---    0.54506   0.54846   0.595371000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-5.37340425D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.27593   -0.01519   -0.29416   -0.06970    0.10311
 Iteration  1 RMS(Cart)=  0.00224869 RMS(Int)=  0.00000225
 Iteration  2 RMS(Cart)=  0.00000365 RMS(Int)=  0.00000026
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000026
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00001   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00002   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00001   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00002   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00002   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93694   0.00000   0.00001   0.00001   0.00002   2.93696
    R2        2.06936   0.00000   0.00000   0.00000  -0.00001   2.06935
    R3        2.07150   0.00000   0.00000   0.00000   0.00000   2.07150
    R4        2.07361   0.00000   0.00000   0.00000   0.00000   2.07361
    R5        2.83957   0.00000   0.00000  -0.00002  -0.00002   2.83955
    R6        2.07003   0.00000   0.00000   0.00000   0.00000   2.07002
    R7        2.07579   0.00000  -0.00001   0.00001   0.00000   2.07579
    R8        2.61435   0.00000   0.00001  -0.00002  -0.00001   2.61434
    R9        2.65131   0.00002   0.00000   0.00003   0.00003   2.65134
   R10        2.67383  -0.00001  -0.00003  -0.00002  -0.00005   2.67377
   R11        2.03816   0.00000   0.00001   0.00000   0.00001   2.03817
   R12        2.58227  -0.00001   0.00002  -0.00001   0.00001   2.58229
   R13        1.91685   0.00000   0.00000   0.00000   0.00000   1.91685
   R14        2.55992   0.00002  -0.00001   0.00001   0.00000   2.55992
   R15        2.03673   0.00000   0.00000   0.00000   0.00000   2.03673
   R16        3.98057   0.00000   0.00005   0.00003   0.00008   3.98065
   R17        2.93652   0.00000   0.00000   0.00000   0.00000   2.93651
   R18        2.07164   0.00000   0.00000   0.00000   0.00000   2.07164
   R19        2.06956   0.00000   0.00001   0.00000   0.00001   2.06957
   R20        2.07309   0.00000  -0.00001   0.00001   0.00000   2.07309
   R21        2.84108  -0.00002   0.00000  -0.00006  -0.00005   2.84103
   R22        2.07042   0.00000   0.00000  -0.00001  -0.00001   2.07041
   R23        2.07524   0.00000  -0.00001   0.00001   0.00001   2.07525
   R24        2.61267  -0.00001  -0.00001  -0.00003  -0.00004   2.61263
   R25        2.65352   0.00001   0.00002   0.00003   0.00005   2.65357
   R26        2.67080   0.00000  -0.00002   0.00002   0.00000   2.67080
   R27        2.03645   0.00000   0.00001   0.00000   0.00000   2.03646
   R28        2.57795  -0.00002   0.00003  -0.00002   0.00001   2.57797
   R29        1.91749   0.00000   0.00000   0.00000   0.00000   1.91748
   R30        2.56350   0.00001  -0.00001   0.00001   0.00000   2.56350
   R31        2.03695   0.00000   0.00001   0.00000   0.00001   2.03696
   R32        3.97781  -0.00002  -0.00009  -0.00003  -0.00011   3.97770
   R33        2.91623   0.00000   0.00001  -0.00002  -0.00001   2.91622
   R34        2.07321   0.00000  -0.00001   0.00000  -0.00001   2.07320
   R35        2.07303   0.00000  -0.00001   0.00001   0.00000   2.07303
   R36        2.06807   0.00000   0.00001   0.00000   0.00001   2.06809
   R37        2.84471  -0.00002   0.00005  -0.00007  -0.00002   2.84469
   R38        2.07808   0.00001  -0.00001   0.00002   0.00000   2.07808
   R39        2.07816   0.00000   0.00001   0.00000   0.00000   2.07816
   R40        2.61571  -0.00003   0.00001  -0.00003  -0.00002   2.61569
   R41        2.65223   0.00001  -0.00001   0.00002   0.00001   2.65224
   R42        2.67968   0.00000   0.00005   0.00001   0.00005   2.67974
   R43        2.03726   0.00000   0.00000   0.00001   0.00001   2.03727
   R44        2.58441  -0.00001   0.00001  -0.00004  -0.00002   2.58438
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55710   0.00001  -0.00001   0.00003   0.00001   2.55711
   R47        2.03733   0.00000   0.00000   0.00001   0.00000   2.03733
   R48        3.99178   0.00000  -0.00008  -0.00002  -0.00009   3.99168
   R49        1.85000   0.00000  -0.00001  -0.00001  -0.00002   1.84998
   R50        1.84820  -0.00002   0.00001   0.00001   0.00002   1.84822
   R51        4.10304  -0.00006   0.00013   0.00006   0.00019   4.10323
    A1        1.91569   0.00000   0.00001  -0.00003  -0.00002   1.91567
    A2        1.93982   0.00000  -0.00002   0.00000  -0.00002   1.93980
    A3        1.95244   0.00000  -0.00001   0.00003   0.00002   1.95246
    A4        1.88626   0.00000   0.00001   0.00001   0.00001   1.88627
    A5        1.87787   0.00000   0.00000  -0.00001  -0.00001   1.87787
    A6        1.88947   0.00000   0.00002   0.00000   0.00002   1.88949
    A7        1.96456   0.00002   0.00002   0.00003   0.00005   1.96461
    A8        1.91014  -0.00001  -0.00002  -0.00002  -0.00004   1.91010
    A9        1.91387   0.00000   0.00000   0.00003   0.00003   1.91390
   A10        1.89403   0.00000   0.00001  -0.00005  -0.00003   1.89400
   A11        1.92003  -0.00001  -0.00002   0.00001  -0.00002   1.92002
   A12        1.85803   0.00000   0.00001   0.00000   0.00001   1.85804
   A13        2.29881   0.00000   0.00004   0.00001   0.00006   2.29887
   A14        2.15149   0.00001  -0.00004   0.00000  -0.00004   2.15145
   A15        1.83106   0.00000   0.00000  -0.00001  -0.00001   1.83106
   A16        1.91463   0.00000   0.00000   0.00000   0.00001   1.91464
   A17        2.23338   0.00000  -0.00002   0.00000  -0.00002   2.23335
   A18        2.13516   0.00000   0.00001   0.00000   0.00002   2.13518
   A19        1.91238   0.00000  -0.00001   0.00001  -0.00001   1.91237
   A20        2.18378   0.00000   0.00000   0.00000   0.00000   2.18378
   A21        2.18701   0.00000   0.00001   0.00000   0.00001   2.18702
   A22        1.91042  -0.00001   0.00000  -0.00002  -0.00002   1.91040
   A23        2.17586   0.00001  -0.00003   0.00000  -0.00003   2.17583
   A24        2.19691   0.00000   0.00003   0.00002   0.00004   2.19695
   A25        1.85624   0.00001   0.00001   0.00002   0.00003   1.85626
   A26        2.21021   0.00002   0.00007   0.00006   0.00012   2.21034
   A27        2.21473  -0.00003  -0.00009  -0.00011  -0.00021   2.21452
   A28        1.93923   0.00000   0.00001   0.00001   0.00002   1.93925
   A29        1.91624   0.00000   0.00001  -0.00002  -0.00001   1.91623
   A30        1.95008   0.00000   0.00001   0.00003   0.00004   1.95012
   A31        1.88593   0.00000  -0.00001   0.00001   0.00000   1.88594
   A32        1.88973   0.00000  -0.00001   0.00001   0.00000   1.88973
   A33        1.88050   0.00000  -0.00002  -0.00004  -0.00006   1.88044
   A34        1.96552  -0.00002  -0.00001  -0.00006  -0.00006   1.96546
   A35        1.90860   0.00001   0.00000   0.00002   0.00002   1.90862
   A36        1.91469   0.00001   0.00000   0.00004   0.00004   1.91473
   A37        1.89670   0.00000   0.00001  -0.00011  -0.00010   1.89660
   A38        1.91827   0.00001   0.00001   0.00008   0.00009   1.91836
   A39        1.85677   0.00000   0.00000   0.00002   0.00002   1.85679
   A40        2.29592  -0.00001   0.00003  -0.00003   0.00000   2.29593
   A41        2.15538   0.00000  -0.00003   0.00000  -0.00003   2.15535
   A42        1.82977   0.00001  -0.00002   0.00002   0.00000   1.82977
   A43        1.91503  -0.00001   0.00002  -0.00001   0.00001   1.91504
   A44        2.23686   0.00000  -0.00002  -0.00001  -0.00003   2.23682
   A45        2.13111   0.00000   0.00001   0.00002   0.00003   2.13114
   A46        1.91457   0.00000   0.00000  -0.00002  -0.00002   1.91455
   A47        2.18181   0.00000   0.00000   0.00003   0.00003   2.18184
   A48        2.18680   0.00000   0.00000  -0.00001  -0.00001   2.18679
   A49        1.90783   0.00000  -0.00001   0.00001   0.00000   1.90783
   A50        2.17565   0.00000   0.00001  -0.00001   0.00000   2.17565
   A51        2.19970   0.00000   0.00000   0.00000   0.00000   2.19970
   A52        1.85758   0.00000   0.00001   0.00000   0.00001   1.85759
   A53        2.19474  -0.00002  -0.00003  -0.00010  -0.00013   2.19461
   A54        2.22960   0.00002   0.00001   0.00008   0.00009   2.22969
   A55        1.94651   0.00000  -0.00002   0.00003   0.00001   1.94652
   A56        1.94613   0.00001   0.00000   0.00002   0.00002   1.94615
   A57        1.91674  -0.00001   0.00003  -0.00006  -0.00003   1.91670
   A58        1.89840   0.00000   0.00002   0.00000   0.00002   1.89842
   A59        1.87656   0.00001  -0.00002   0.00003   0.00000   1.87656
   A60        1.87686   0.00000  -0.00001  -0.00001  -0.00002   1.87685
   A61        1.97287  -0.00001   0.00007  -0.00003   0.00004   1.97291
   A62        1.90963   0.00001  -0.00004   0.00005   0.00002   1.90965
   A63        1.90983   0.00000  -0.00003   0.00002  -0.00002   1.90981
   A64        1.90600   0.00000   0.00002   0.00000   0.00002   1.90601
   A65        1.90638   0.00000   0.00000  -0.00007  -0.00007   1.90631
   A66        1.85544   0.00000  -0.00002   0.00003   0.00001   1.85545
   A67        2.30051   0.00000   0.00004   0.00001   0.00005   2.30056
   A68        2.15068  -0.00001  -0.00003  -0.00005  -0.00008   2.15060
   A69        1.83200   0.00001  -0.00001   0.00003   0.00002   1.83203
   A70        1.91227  -0.00001   0.00003  -0.00005  -0.00003   1.91224
   A71        2.23954   0.00000  -0.00003   0.00002   0.00000   2.23954
   A72        2.13137   0.00001   0.00000   0.00003   0.00003   2.13140
   A73        1.91240   0.00000  -0.00001   0.00001   0.00000   1.91239
   A74        2.18583   0.00000   0.00000   0.00001   0.00001   2.18584
   A75        2.18495   0.00000   0.00001  -0.00002  -0.00001   2.18494
   A76        1.91070  -0.00001   0.00005  -0.00004   0.00000   1.91071
   A77        2.17463   0.00000   0.00000   0.00002   0.00002   2.17465
   A78        2.19782   0.00001  -0.00005   0.00003  -0.00002   2.19780
   A79        1.85741   0.00001  -0.00006   0.00005   0.00000   1.85741
   A80        2.17394   0.00003  -0.00002   0.00023   0.00021   2.17415
   A81        2.25171  -0.00005   0.00007  -0.00028  -0.00021   2.25150
   A82        1.94035   0.00001   0.00001   0.00007   0.00008   1.94044
   A83        2.15084  -0.00002   0.00013  -0.00009   0.00004   2.15088
   A84        2.18746   0.00001  -0.00013   0.00007  -0.00006   2.18740
   A85        1.88913   0.00001  -0.00023  -0.00026  -0.00049   1.88865
   A86        1.86972  -0.00003  -0.00026  -0.00018  -0.00044   1.86928
   A87        1.71799   0.00001   0.00073   0.00040   0.00113   1.71912
   A88        1.79593   0.00000   0.00048   0.00028   0.00075   1.79669
   A89        1.94641   0.00001   0.00027   0.00030   0.00056   1.94697
   A90        2.22530   0.00000  -0.00099  -0.00058  -0.00157   2.22373
    D1        3.12479   0.00000   0.00001  -0.00008  -0.00007   3.12472
    D2        1.01716   0.00000  -0.00001  -0.00002  -0.00003   1.01713
    D3       -1.01494   0.00000  -0.00001  -0.00003  -0.00004  -1.01498
    D4        1.03914   0.00000   0.00001  -0.00007  -0.00006   1.03908
    D5       -1.06849   0.00000  -0.00001  -0.00001  -0.00001  -1.06851
    D6       -3.10059   0.00000  -0.00001  -0.00002  -0.00002  -3.10061
    D7       -1.07521   0.00000   0.00001  -0.00009  -0.00008  -1.07529
    D8        3.10035   0.00000   0.00000  -0.00003  -0.00003   3.10031
    D9        1.06825   0.00000   0.00000  -0.00004  -0.00004   1.06820
   D10       -1.76250   0.00000  -0.00039  -0.00086  -0.00125  -1.76375
   D11        1.30391   0.00001  -0.00024  -0.00072  -0.00095   1.30295
   D12        0.35435   0.00000  -0.00039  -0.00091  -0.00129   0.35305
   D13       -2.86243   0.00001  -0.00024  -0.00076  -0.00100  -2.86343
   D14        2.38069   0.00000  -0.00038  -0.00092  -0.00131   2.37938
   D15       -0.83609   0.00000  -0.00023  -0.00078  -0.00102  -0.83710
   D16        3.06816   0.00000   0.00021   0.00002   0.00023   3.06839
   D17       -0.06705   0.00001   0.00001   0.00007   0.00008  -0.06696
   D18       -0.00840   0.00000   0.00009  -0.00011  -0.00002  -0.00842
   D19        3.13958   0.00000  -0.00012  -0.00005  -0.00017   3.13941
   D20       -3.07927   0.00000  -0.00019  -0.00006  -0.00025  -3.07952
   D21        0.06826   0.00000  -0.00009   0.00003  -0.00006   0.06820
   D22        0.00426   0.00000  -0.00008   0.00006  -0.00002   0.00424
   D23       -3.13139   0.00000   0.00003   0.00015   0.00017  -3.13122
   D24        0.00953   0.00000  -0.00007   0.00012   0.00005   0.00959
   D25       -3.06752   0.00001   0.00023   0.00071   0.00094  -3.06658
   D26       -3.13802   0.00000   0.00012   0.00007   0.00019  -3.13783
   D27        0.06812   0.00000   0.00042   0.00066   0.00108   0.06919
   D28        0.00161   0.00000   0.00004   0.00002   0.00006   0.00167
   D29        3.13973   0.00001   0.00007   0.00013   0.00021   3.13994
   D30        3.13725   0.00000  -0.00007  -0.00007  -0.00014   3.13711
   D31       -0.00781   0.00000  -0.00003   0.00004   0.00001  -0.00780
   D32       -0.00670   0.00000   0.00002  -0.00008  -0.00007  -0.00676
   D33        3.07014   0.00000  -0.00027  -0.00067  -0.00094   3.06920
   D34        3.13842  -0.00001  -0.00002  -0.00020  -0.00022   3.13820
   D35       -0.06794  -0.00001  -0.00031  -0.00078  -0.00109  -0.06902
   D36        1.03052   0.00001  -0.00002   0.00005   0.00003   1.03055
   D37        2.95622   0.00000   0.00031   0.00017   0.00047   2.95670
   D38       -0.99514  -0.00001  -0.00056  -0.00037  -0.00093  -0.99606
   D39       -2.03361   0.00001   0.00033   0.00075   0.00108  -2.03253
   D40       -0.10790   0.00000   0.00065   0.00087   0.00152  -0.10638
   D41        2.22392  -0.00001  -0.00021   0.00033   0.00012   2.22404
   D42       -1.05104   0.00000   0.00019   0.00028   0.00047  -1.05058
   D43        1.05953   0.00000   0.00019   0.00012   0.00031   1.05985
   D44        3.08969   0.00000   0.00019   0.00018   0.00037   3.09007
   D45       -3.13627   0.00000   0.00019   0.00026   0.00046  -3.13581
   D46       -1.02569   0.00000   0.00019   0.00011   0.00030  -1.02539
   D47        1.00447   0.00000   0.00019   0.00017   0.00036   1.00483
   D48        1.06158   0.00000   0.00020   0.00031   0.00051   1.06209
   D49       -3.11103   0.00000   0.00020   0.00015   0.00035  -3.11067
   D50       -1.08086   0.00000   0.00019   0.00022   0.00041  -1.08045
   D51        1.56257   0.00001   0.00103   0.00291   0.00393   1.56650
   D52       -1.49813   0.00001   0.00131   0.00308   0.00439  -1.49374
   D53       -0.55480   0.00001   0.00103   0.00299   0.00402  -0.55078
   D54        2.66768   0.00001   0.00131   0.00316   0.00447   2.67216
   D55       -2.58018   0.00001   0.00103   0.00298   0.00401  -2.57618
   D56        0.64230   0.00001   0.00131   0.00315   0.00446   0.64676
   D57       -3.07048   0.00001   0.00011   0.00019   0.00029  -3.07019
   D58        0.05016   0.00000   0.00023   0.00025   0.00047   0.05064
   D59        0.00135   0.00001  -0.00014   0.00004  -0.00010   0.00125
   D60        3.12199   0.00000  -0.00002   0.00010   0.00008   3.12207
   D61        3.07887  -0.00001  -0.00014  -0.00017  -0.00031   3.07856
   D62       -0.06407   0.00000  -0.00018  -0.00018  -0.00036  -0.06443
   D63       -0.00012   0.00000   0.00007  -0.00003   0.00004  -0.00008
   D64        3.14013   0.00000   0.00004  -0.00005  -0.00001   3.14012
   D65       -0.00208   0.00000   0.00015  -0.00003   0.00012  -0.00196
   D66        3.08888   0.00000  -0.00008  -0.00041  -0.00049   3.08839
   D67       -3.12423   0.00000   0.00004  -0.00009  -0.00005  -3.12428
   D68       -0.03327   0.00000  -0.00019  -0.00046  -0.00066  -0.03393
   D69       -0.00120   0.00000   0.00002   0.00001   0.00003  -0.00116
   D70        3.14108   0.00000  -0.00011  -0.00008  -0.00019   3.14089
   D71       -3.14144   0.00000   0.00005   0.00003   0.00008  -3.14136
   D72        0.00084   0.00000  -0.00008  -0.00007  -0.00014   0.00069
   D73        0.00198   0.00000  -0.00010   0.00001  -0.00009   0.00188
   D74       -3.08765   0.00000   0.00014   0.00040   0.00054  -3.08711
   D75       -3.14031   0.00000   0.00003   0.00011   0.00014  -3.14017
   D76        0.05325   0.00001   0.00027   0.00050   0.00078   0.05402
   D77       -0.67109  -0.00002   0.00029  -0.00034  -0.00005  -0.67113
   D78       -2.64639   0.00001   0.00045  -0.00016   0.00029  -2.64610
   D79        1.20016   0.00001   0.00115   0.00014   0.00129   1.20145
   D80        2.40908  -0.00002   0.00001  -0.00080  -0.00079   2.40829
   D81        0.43377   0.00001   0.00017  -0.00062  -0.00046   0.43332
   D82       -2.00286   0.00000   0.00086  -0.00032   0.00054  -2.00232
   D83       -1.06063   0.00000  -0.00013   0.00018   0.00005  -1.06058
   D84        3.09448   0.00000  -0.00017   0.00016  -0.00001   3.09447
   D85        1.06809   0.00000  -0.00011   0.00008  -0.00002   1.06806
   D86        1.06548   0.00000  -0.00013   0.00021   0.00009   1.06557
   D87       -1.06259   0.00000  -0.00017   0.00019   0.00003  -1.06257
   D88       -3.08899   0.00000  -0.00010   0.00011   0.00001  -3.08898
   D89       -3.13910   0.00000  -0.00011   0.00017   0.00006  -3.13904
   D90        1.01601   0.00000  -0.00016   0.00015  -0.00001   1.01601
   D91       -1.01038   0.00000  -0.00009   0.00007  -0.00002  -1.01040
   D92        0.01272  -0.00001   0.00046  -0.00037   0.00009   0.01280
   D93       -3.12862  -0.00001   0.00019  -0.00046  -0.00027  -3.12889
   D94        2.14283   0.00000   0.00047  -0.00032   0.00015   2.14298
   D95       -0.99850   0.00000   0.00020  -0.00041  -0.00021  -0.99871
   D96       -2.11793   0.00000   0.00045  -0.00033   0.00013  -2.11780
   D97        1.02392   0.00000   0.00019  -0.00041  -0.00023   1.02370
   D98        3.14064   0.00000  -0.00007  -0.00005  -0.00012   3.14052
   D99        0.00102   0.00000  -0.00032  -0.00016  -0.00048   0.00054
   D100      -0.00117   0.00000   0.00016   0.00002   0.00019  -0.00099
   D101      -3.14080   0.00000  -0.00009  -0.00009  -0.00017  -3.14097
   D102      -3.14077   0.00000   0.00008  -0.00003   0.00005  -3.14072
   D103       0.00529   0.00000   0.00001   0.00004   0.00005   0.00534
   D104       0.00102   0.00000  -0.00013  -0.00010  -0.00023   0.00079
   D105      -3.13611   0.00000  -0.00020  -0.00003  -0.00022  -3.13633
   D106       0.00091   0.00001  -0.00014   0.00006  -0.00008   0.00083
   D107      -3.12508   0.00001  -0.00018   0.00011  -0.00007  -3.12514
   D108       3.14068   0.00001   0.00009   0.00016   0.00025   3.14094
   D109       0.01469   0.00001   0.00005   0.00022   0.00026   0.01496
   D110      -0.00048   0.00001   0.00004   0.00014   0.00019  -0.00030
   D111      -3.13297   0.00000  -0.00017   0.00002  -0.00015  -3.13312
   D112       3.13665   0.00000   0.00011   0.00007   0.00018   3.13683
   D113       0.00416   0.00000  -0.00010  -0.00005  -0.00015   0.00401
   D114      -0.00025  -0.00001   0.00006  -0.00012  -0.00007  -0.00032
   D115       3.12480  -0.00001   0.00010  -0.00017  -0.00008   3.12473
   D116       3.13208   0.00000   0.00027   0.00000   0.00027   3.13236
   D117      -0.02605   0.00000   0.00031  -0.00005   0.00026  -0.02578
   D118      -1.05670  -0.00001  -0.00053  -0.00006  -0.00059  -1.05729
   D119       0.93278   0.00000  -0.00068  -0.00030  -0.00097   0.93181
   D120      -3.07188   0.00001  -0.00062  -0.00005  -0.00068  -3.07256
   D121       2.10415  -0.00001  -0.00058   0.00000  -0.00058   2.10357
   D122      -2.18955   0.00000  -0.00073  -0.00023  -0.00096  -2.19051
   D123       0.08897   0.00001  -0.00067   0.00001  -0.00066   0.08831
   D124      -0.49892   0.00002   0.00000   0.00073   0.00073  -0.49819
   D125      -2.47969   0.00000  -0.00019   0.00072   0.00053  -2.47916
   D126       1.58285  -0.00001  -0.00025   0.00052   0.00027   1.58311
   D127       2.75397   0.00001  -0.00010   0.00014   0.00005   2.75401
   D128       0.77320  -0.00001  -0.00028   0.00013  -0.00016   0.77304
   D129      -1.44745  -0.00002  -0.00035  -0.00007  -0.00042  -1.44787
         Item               Value     Threshold  Converged?
 Maximum Force            0.000059     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.012661     0.001800     NO 
 RMS     Displacement     0.002248     0.001200     NO 
 Predicted change in Energy=-1.648334D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.251106   -3.154747    1.612606
      3          6           0       -2.007314   -2.648784    0.938164
      4          6           0       -1.803564   -1.623272    0.032213
      5          7           0       -0.724657   -3.144188    1.217193
      6          6           0        0.203965   -2.435657    0.508017
      7          7           0       -0.419910   -1.486203   -0.229814
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.158049    4.376948    1.159934
     10          6           0       -1.160277    3.536692    0.412501
     11          6           0       -1.231679    2.244918   -0.074994
     12          7           0        0.154999    3.949645    0.145444
     13          6           0        0.835774    2.943421   -0.475123
     14          7           0        0.015105    1.874110   -0.627727
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.706764   -0.011884    0.998130
     17          6           0        4.577272   -0.106640    0.007505
     18          6           0        3.207842    0.032315    0.153311
     19          7           0        4.770865   -0.379182   -1.355603
     20          6           0        3.562025   -0.400138   -1.994809
     21          7           0        2.575534   -0.151447   -1.102596
     22          1           0       -4.311601   -3.028790    3.516511
     23          1           0       -3.414022   -1.553005    3.113930
     24          1           0       -2.552931   -2.991505    3.704463
     25          1           0       -4.119948   -2.825580    1.032362
     26          1           0       -3.265769   -4.253025    1.599026
     27          1           0       -2.543853   -0.989815   -0.430368
     28          1           0       -0.520322   -3.914241    1.845029
     29          1           0        1.266627   -2.612449    0.541633
     30          1           0       -2.221323    3.167954    2.997861
     31          1           0       -2.794991    4.834233    3.197534
     32          1           0       -1.058775    4.510535    3.071589
     33          1           0       -3.166133    4.095296    0.836196
     34          1           0       -2.031065    5.434555    0.892860
     35          1           0       -2.070554    1.568938   -0.049246
     36          1           0        0.538096    4.859829    0.378665
     37          1           0        1.865206    3.002605   -0.789234
     38          1           0        4.692539    1.235980    2.495379
     39          1           0        4.569626   -0.515622    2.809002
     40          1           0        6.087037    0.339925    3.109047
     41          1           0        6.277592   -0.951728    0.986916
     42          1           0        6.403603    0.776516    0.678417
     43          1           0        2.649545    0.247253    1.050168
     44          1           0        5.669400   -0.540236   -1.798592
     45          1           0        3.429113   -0.594944   -3.046810
     46          8           0       -0.581632   -0.391656   -3.276056
     47          1           0       -0.940869   -1.269651   -3.517814
     48          1           0       -0.694910    0.249604   -4.005787
     49         42           0        0.492948   -0.013361   -1.427578
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554175   0.000000
     3  C    2.542741   1.502627   0.000000
     4  C    3.579453   2.634091   1.383451   0.000000
     5  N    3.282359   2.557226   1.403029   2.209389   0.000000
     6  C    4.417452   3.697934   2.262787   2.217325   1.366487
     7  N    4.589612   3.767521   2.288148   1.414900   2.221624
     8  C    6.996060   7.540121   7.080265   6.417854   7.616340
     9  C    7.384166   7.624049   7.030848   6.115558   7.656722
    10  C    7.091636   7.112466   6.265294   5.213796   6.743253
    11  C    6.205087   6.006868   5.057313   3.911705   5.565005
    12  N    8.040141   8.014143   6.988796   5.908146   7.228064
    13  C    7.853858   7.632094   6.430653   5.298885   6.508293
    14  N    6.761838   6.401299   5.196034   3.996843   5.397619
    15  C    9.117421   9.183844   7.946484   7.669397   6.973065
    16  C    9.690844   9.513075   8.152536   7.741743   7.156990
    17  C    8.902756   8.552825   7.119368   6.558647   6.229005
    18  C    7.692926   7.348803   5.916260   5.279187   5.165904
    19  N    9.554637   8.992555   7.507075   6.833514   6.668231
    20  C    8.889048   8.186579   6.684032   5.864676   6.018506
    21  N    7.694891   7.095200   5.603918   4.757159   5.022866
    22  H    1.095055   2.182972   3.478795   4.517307   4.262200
    23  H    1.096192   2.201384   2.813097   3.477857   3.655429
    24  H    1.097307   2.211326   2.840346   3.989866   3.090697
    25  H    2.179139   1.095410   2.122110   2.794902   3.415212
    26  H    2.184199   1.098460   2.143370   3.392425   2.798672
    27  H    3.968597   3.059555   2.216513   1.078553   3.265770
    28  H    3.364490   2.843946   2.152889   3.190854   1.014353
    29  H    5.296581   4.674503   3.298067   3.265585   2.168949
    30  H    5.931712   6.554078   6.174350   5.650260   6.727104
    31  H    7.506512   8.157441   7.856254   7.259583   8.477219
    32  H    7.526893   8.105029   7.530410   6.885935   7.883223
    33  H    7.108965   7.291993   6.843674   5.933380   7.649581
    34  H    8.480933   8.705323   8.083501   7.113747   8.683705
    35  H    5.410690   5.144770   4.332223   3.204391   5.062496
    36  H    8.889809   8.950647   7.948045   6.901738   8.146285
    37  H    8.627051   8.358138   7.065304   5.960989   6.965358
    38  H    8.980929   9.119170   7.899642   7.512780   7.082772
    39  H    8.239069   8.340276   7.162860   7.039531   6.121492
    40  H    9.931466  10.082310   8.897394   8.693827   7.881455
    41  H   10.029545   9.800043   8.457070   8.165017   7.341076
    42  H   10.643171  10.466181   9.085355   8.575206   8.153177
    43  H    6.992337   6.834297   5.485062   4.936119   4.786963
    44  H   10.496247   9.901887   8.418299   7.769814   7.533890
    45  H    9.387430   8.537451   7.046490   6.157820   6.475660
    46  O    7.300192   6.217699   4.988672   3.735591   5.271259
    47  H    7.165647   5.933969   4.784878   3.670420   5.097149
    48  H    8.110410   7.049119   5.879261   4.587180   6.228822
    49  Mo   6.500399   5.755777   4.335147   3.161767   4.275448
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354650   0.000000
     8  C    7.349480   6.607680   0.000000
     9  C    7.239869   6.271289   1.553936   0.000000
    10  C    6.126927   5.117634   2.543909   1.503408   0.000000
    11  C    4.930392   3.821544   3.496137   2.632254   1.382545
    12  N    6.395775   5.479030   3.382388   2.561633   1.404208
    13  C    5.504565   4.610693   4.471093   3.700187   2.263640
    14  N    4.460905   3.411638   4.558034   3.765970   2.286434
    15  C    6.026136   6.488819   8.270319   8.541016   7.449417
    16  C    6.032884   6.420093   8.989765   9.007958   7.751877
    17  C    4.980026   5.189542   8.351135   8.172833   6.808624
    18  C    3.903842   3.951362   7.178614   6.977243   5.606095
    19  N    5.344039   5.425592   9.163510   8.772602   7.323846
    20  C    4.656613   4.488937   8.645057   8.092725   6.602568
    21  N    3.665519   3.393525   7.404900   6.930528   5.463898
    22  H    5.458312   5.617809   7.627373   8.064502   7.916519
    23  H    4.545293   4.488852   5.936088   6.368667   6.187253
    24  H    4.257547   4.721678   7.287294   7.805425   7.442705
    25  H    4.373008   4.132469   7.520810   7.466039   7.044316
    26  H    4.065978   4.370226   8.619670   8.711847   8.156018
    27  H    3.243690   2.190378   6.088804   5.610709   4.807700
    28  H    2.120944   3.195376   8.308955   8.479111   7.614334
    29  H    1.077792   2.169785   7.884180   7.807840   6.611995
    30  H    6.594073   5.943412   1.096266   2.200829   2.818843
    31  H    8.311350   7.572029   1.095170   2.183259   3.480275
    32  H    7.511059   6.875192   1.097033   2.209225   2.833624
    33  H    7.356535   6.311200   2.177989   1.095613   2.124856
    34  H    8.190464   7.193963   2.184383   1.098174   2.142639
    35  H    4.639048   3.477228   3.811795   3.058544   2.216725
    36  H    7.304279   6.446715   3.534613   2.848290   2.153209
    37  H    5.832434   5.067949   5.378768   4.677035   3.298934
    38  H    6.130076   6.401101   7.367917   7.653734   6.624735
    39  H    5.295288   5.922154   8.129935   8.480465   7.415946
    40  H    7.005694   7.538109   9.015503   9.384990   8.367451
    41  H    6.270593   6.828077   9.942200   9.979217   8.706191
    42  H    6.984455   7.246041   9.341524   9.300369   8.056151
    43  H    3.670531   3.750303   6.361122   6.338721   5.073635
    44  H    6.227684   6.358901  10.115402   9.705696   8.255590
    45  H    5.140681   4.852297   9.278113   8.580954   7.078117
    46  O    4.371991   3.240953   7.682890   6.700946   5.419612
    47  H    4.344828   3.336051   8.360664   7.432828   6.212604
    48  H    5.328511   4.164928   7.904086   6.772032   5.526552
    49  Mo   3.114090   2.106469   6.427495   5.744373   4.326883
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208520   0.000000
    13  C    2.218643   1.364201   0.000000
    14  N    1.413324   2.219281   1.356544   0.000000
    15  C    7.202408   6.665972   5.903163   6.251853   0.000000
    16  C    7.374737   6.873345   5.884797   6.212516   1.543199
    17  C    6.267420   6.002414   4.851248   5.014006   2.542803
    18  C    4.965590   4.966426   3.807385   3.767731   3.056932
    19  N    6.675058   6.503700   5.224929   5.312662   3.874783
    20  C    5.801863   5.925295   4.573978   4.429645   4.781243
    21  N    4.614478   4.922962   3.605371   3.299118   4.442064
    22  H    7.084971   8.945007   8.837189   7.741674  10.153374
    23  H    5.418125   7.199234   7.152616   6.124053   8.858834
    24  H    6.591671   8.257061   8.010968   7.002634   8.534119
    25  H    5.939552   8.060115   7.753262   6.476237   9.948294
    26  H    7.011642   9.005462   8.538946   7.298243   9.662514
    27  H    3.508787   5.658058   5.185965   3.845684   8.378805
    28  H    6.490590   8.073744   7.365435   6.317136   7.138877
    29  H    5.496888   6.667365   5.664550   4.802387   5.256583
    30  H    3.357652   3.793972   4.632265   4.452026   8.008176
    31  H    4.456224   4.335918   5.499640   5.593889   9.255918
    32  H    3.881224   3.217167   4.315591   4.667858   7.603421
    33  H    2.827769   3.395331   4.365963   4.146929   9.357127
    34  H    3.427761   2.746355   4.036817   4.379015   9.034806
    35  H    1.077647   3.264775   3.243042   2.185806   7.815689
    36  H    3.189933   1.014687   2.119005   3.193879   6.869623
    37  H    3.267251   2.166868   1.077914   2.173122   5.395640
    38  H    6.536141   5.785796   5.158864   5.660334   1.097089
    39  H    7.042241   6.820710   6.057401   6.185918   1.097000
    40  H    8.205530   7.549973   6.870242   7.292843   1.094384
    41  H    8.230149   7.887818   6.850046   7.057703   2.172309
    42  H    7.811618   7.028362   6.084970   6.612385   2.172463
    43  H    4.507832   4.555105   3.589652   3.521685   2.925984
    44  H    7.638899   7.372037   6.103391   6.258677   4.335377
    45  H    6.214458   6.446983   5.085175   4.858357   5.835343
    46  O    4.197723   5.576395   4.580066   3.536019   8.173604
    47  H    4.928466   6.470041   5.492213   4.376039   8.710882
    48  H    4.440780   5.625421   4.697364   3.815026   8.749583
    49  Mo   3.147006   4.277151   3.125262   2.104909   6.116907
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505347   0.000000
    18  C    2.638235   1.384163   0.000000
    19  N    2.559467   1.403503   2.211152   0.000000
    20  C    3.702477   2.264096   2.219658   1.367596   0.000000
    21  N    3.773211   2.289385   1.418056   2.221566   1.353165
    22  H   10.761580   9.993205   8.787690  10.641856   9.963857
    23  H    9.488962   8.694978   7.424795   9.399307   8.723162
    24  H    9.188304   8.534035   7.412197   9.277203   8.751547
    25  H   10.221660   9.169766   7.914341   9.525429   8.605768
    26  H    9.942570   9.013254   7.896953   9.398084   8.624336
    27  H    8.430281   7.189030   5.870896   7.398246   6.330635
    28  H    7.397447   6.622673   5.686512   7.123016   6.615046
    29  H    5.165864   4.186257   3.303617   4.568006   4.073907
    30  H    8.772961   8.117025   6.884731   8.968028   8.432387
    31  H   10.030058   9.430736   8.267994  10.254411   9.735026
    32  H    8.397858   7.903920   6.839212   8.803071   8.434150
    33  H    9.778724   8.848917   7.589579   9.371280   8.572726
    34  H    9.463021   8.669419   7.561566   9.226125   8.582828
    35  H    8.005165   6.855974   5.501246   7.232342   6.276020
    36  H    7.129687   6.412372   5.521161   6.954944   6.514965
    37  H    5.199940   4.202083   3.393183   4.494454   3.988893
    38  H    2.197173   2.829388   3.022982   4.176715   4.910879
    39  H    2.196837   2.831204   3.034367   4.171696   4.909705
    40  H    2.173556   3.478272   4.137724   4.709832   5.742188
    41  H    1.099672   2.136471   3.329655   2.843489   4.070534
    42  H    1.099716   2.136720   3.323020   2.852842   4.074951
    43  H    3.068623   2.220028   1.078076   3.268051   3.244014
    44  H    2.846438   2.154701   3.193276   1.014664   2.121122
    45  H    4.678588   3.299325   3.268515   2.169570   1.078109
    46  O    7.612937   6.121870   5.128394   5.686609   4.337229
    47  H    8.134295   6.650590   5.690701   6.171872   4.832355
    48  H    8.129513   6.635459   5.707607   6.106844   4.752650
    49  Mo   5.750473   4.330112   3.141965   4.294134   3.144929
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.777692   0.000000
    23  H    7.457764   1.773601   0.000000
    24  H    7.581220   1.769078   1.777496   0.000000
    25  H    7.519210   2.499804   2.539823   3.102128   0.000000
    26  H    7.631679   2.503850   3.099519   2.555863   1.757364
    27  H    5.230954   4.781234   3.692752   4.593873   2.827311
    28  H    5.694861   4.236941   3.944496   2.905242   3.847456
    29  H    3.236241   6.335602   5.444961   4.973549   5.413079
    30  H    7.130358   6.560327   4.870673   6.208719   6.587140
    31  H    8.496509   8.014298   6.417709   7.845874   8.069462
    32  H    7.236443   8.223153   6.505036   7.675522   8.206571
    33  H    7.400033   7.697323   6.095312   7.669793   6.989046
    34  H    7.510394   9.149459   7.461348   8.898087   8.521310
    35  H    5.065117   6.235063   4.642964   5.926269   4.968066
    36  H    5.608759   9.777317   8.014072   9.069665   9.010561
    37  H    3.248201   9.647285   7.991153   8.697276   8.550323
    38  H    4.399101  10.015264   8.595196   8.475279   9.813084
    39  H    4.405636   9.257040   8.056537   7.593594   9.165209
    40  H    5.505455  10.938278   9.687793   9.279115  10.886486
    41  H    4.325707  11.083503   9.940478   9.461706  10.565142
    42  H    4.322874  11.719673  10.379988  10.177153  11.128589
    43  H    2.190624   8.079161   6.653336   6.678367   7.434289
    44  H    3.194929  11.578584  10.376278  10.193089  10.443584
    45  H    2.169159  10.436447   9.257488   9.333169   8.865873
    46  O    3.840485   8.185725   7.085413   7.705380   6.083266
    47  H    4.410074   7.996132   7.083558   7.597684   5.764682
    48  H    4.391488   8.967345   7.831560   8.567671   6.824264
    49  Mo   2.112308   7.524660   6.185484   6.669675   5.936218
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.910005   0.000000
    28  H    2.777188   4.221892   0.000000
    29  H    4.934793   4.254113   2.566455   0.000000
    30  H    7.623552   5.398502   7.374273   7.184142   0.000000
    31  H    9.238783   6.866169   9.139977   8.888398   1.773542
    32  H    9.156377   6.687526   8.530605   7.908544   1.777492
    33  H    8.383692   5.277288   8.495336   8.045494   2.534843
    34  H    9.791444   6.579241   9.517823   8.703586   3.099147
    35  H    6.167706   2.629921   6.004727   5.382371   3.444481
    36  H    9.950014   6.661177   8.958503   7.509477   4.163775
    37  H    9.201895   5.958860   7.776429   5.801581   5.573971
    38  H    9.709135   8.116621   7.356742   5.510391   7.196284
    39  H    8.765025   7.830707   6.195759   4.521886   7.727961
    40  H   10.528549   9.422734   7.959451   6.208420   8.777183
    41  H   10.116767   8.934653   7.464882   5.297739   9.656461
    42  H   10.938033   9.187290   8.444224   6.155674   9.245980
    43  H    7.452831   5.540190   5.291304   3.216981   6.004111
    44  H   10.255041   8.338566   7.935524   5.399550   9.950887
    45  H    8.932346   6.532841   7.109561   4.650118   9.089822
    46  O    6.773565   3.507997   6.215937   4.787769   7.397394
    47  H    6.362997   3.490013   5.994231   4.811991   7.986609
    48  H    7.635241   4.211695   7.183323   5.719965   7.739366
    49  Mo   6.423631   3.342163   5.191680   3.351362   6.088722
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770618   0.000000
    33  H    2.501938   3.100059   0.000000
    34  H    2.501099   2.558520   1.756476   0.000000
    35  H    4.661388   4.406393   2.892539   3.978960   0.000000
    36  H    4.365335   3.150213   3.809877   2.682405   4.221152
    37  H    6.400517   5.072423   5.399109   4.891293   4.253610
    38  H    8.336879   6.643218   8.525685   8.087209   7.233631
    39  H    9.110954   7.550503   9.219246   9.090948   7.523761
    40  H    9.954750   8.273936  10.241573   9.837190   8.833549
    41  H   10.985260   9.381069  10.708833  10.479849   8.781739
    42  H   10.364611   8.680856  10.130106   9.637787   8.542176
    43  H    7.436029   6.001112   6.976770   6.988630   5.023435
    44  H   11.202327   9.720972  10.319734  10.111341   8.210708
    45  H   10.354094   9.145592   8.976266   9.038218   6.626772
    46  O    8.609079   8.034409   6.612336   7.309271   4.058709
    47  H    9.262347   8.766110   7.258916   8.098701   4.622201
    48  H    8.793008   8.269049   6.658910   7.257118   4.391725
    49  Mo   7.463335   6.566276   5.949337   6.436992   3.312856
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564076   0.000000
    38  H    5.905264   4.680113   0.000000
    39  H    7.145295   5.713065   1.783698   0.000000
    40  H    7.659977   6.333270   1.767520   1.767631   0.000000
    41  H    8.190603   6.185516   3.094175   2.535218   2.491610
    42  H    7.153144   5.263698   2.537754   3.093943   2.489736
    43  H    5.117126   3.404490   2.690733   2.713336   4.007982
    44  H    7.760891   5.295510   4.748409   4.737092   5.003402
    45  H    7.060198   4.526015   5.971966   5.966372   6.770015
    46  O    6.495295   4.867474   7.985959   7.973629   9.261527
    47  H    7.412180   5.794082   8.612315   8.423938   9.792726
    48  H    6.480578   4.947668   8.500747   8.645361   9.829741
    49  Mo   5.197358   3.374408   5.881072   5.900863   7.211075
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760079   0.000000
    43  H    3.821555   3.809367   0.000000
    44  H    2.880674   2.899736   4.225530   0.000000
    45  H    4.950967   4.960424   4.254674   2.565137   0.000000
    46  O    8.095404   8.111473   5.437363   6.424981   4.022431
    47  H    8.514684   8.702668   6.004875   6.869020   4.446776
    48  H    8.659449   8.521050   6.062018   6.782330   4.317460
    49  Mo   6.338172   6.324157   3.295156   5.216407   3.403118
                   46         47         48         49
    46  O    0.000000
    47  H    0.978966   0.000000
    48  H    0.978035   1.614543   0.000000
    49  Mo   2.171336   2.828990   2.850845   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.643012   -2.507418    2.227018
      2          6           0       -4.223429   -3.067309    0.839239
      3          6           0       -2.833991   -2.651753    0.445967
      4          6           0       -2.375450   -1.668509   -0.412467
      5          7           0       -1.675773   -3.207024    1.010497
      6          6           0       -0.573471   -2.573264    0.509932
      7          7           0       -0.962322   -1.615465   -0.365563
      8          6           0       -2.845005    4.250578    2.023262
      9          6           0       -2.606555    4.375259    0.492801
     10          6           0       -1.521736    3.458336    0.000200
     11          6           0       -1.562249    2.157361   -0.465905
     12          7           0       -0.157496    3.790273    0.021773
     13          6           0        0.580840    2.729051   -0.413788
     14          7           0       -0.249313    1.701650   -0.722830
     15          6           0        4.059202   -0.074976    3.444419
     16          6           0        4.824053   -0.438159    2.154239
     17          6           0        3.935321   -0.503082    0.940976
     18          6           0        2.578107   -0.285166    0.778521
     19          7           0        4.405972   -0.829440   -0.340350
     20          6           0        3.367445   -0.805093   -1.229838
     21          7           0        2.226306   -0.474512   -0.582093
     22          1           0       -5.665583   -2.822663    2.459642
     23          1           0       -4.614485   -1.411637    2.236350
     24          1           0       -3.991788   -2.875153    3.029988
     25          1           0       -4.922686   -2.710154    0.075431
     26          1           0       -4.300829   -4.163028    0.844053
     27          1           0       -2.956969   -1.010889   -1.039084
     28          1           0       -1.660613   -3.966477    1.682743
     29          1           0        0.443420   -2.806473    0.780454
     30          1           0       -3.143433    3.231214    2.294625
     31          1           0       -3.645564    4.931809    2.330553
     32          1           0       -1.946617    4.510189    2.596833
     33          1           0       -3.534347    4.138643   -0.039724
     34          1           0       -2.360755    5.415251    0.239848
     35          1           0       -2.425521    1.529230   -0.612659
     36          1           0        0.219290    4.685277    0.316036
     37          1           0        1.655722    2.721975   -0.494270
     38          1           0        3.583533    0.910557    3.366528
     39          1           0        3.289740   -0.820766    3.679227
     40          1           0        4.753273   -0.039894    4.289824
     41          1           0        5.325861   -1.407560    2.287388
     42          1           0        5.620144    0.300449    1.980823
     43          1           0        1.850924   -0.011431    1.525863
     44          1           0        5.368347   -1.053330   -0.571108
     45          1           0        3.456669   -1.026093   -2.281274
     46          8           0       -0.386828   -0.612234   -3.393122
     47          1           0       -0.736570   -1.476688   -3.691073
     48          1           0       -0.298746    0.010450   -4.142161
     49         42           0        0.277623   -0.233772   -1.360890
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1882429      0.1491860      0.1179106
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.8560781490 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51050.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000073    0.000099   -0.000679 Ang=   0.08 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587070     A.U. after   13 cycles
            NFock= 13  Conv=0.86D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51050.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002113    0.000010379    0.000003822
      3        6          -0.000014102   -0.000002844    0.000001600
      4        6           0.000000279   -0.000021645   -0.000002601
      5        7           0.000018356    0.000006298   -0.000014306
      6        6           0.000012509   -0.000020857    0.000027662
      7        7          -0.000007883    0.000030587   -0.000013923
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001192    0.000000799   -0.000009908
     10        6           0.000012664   -0.000006257    0.000030039
     11        6          -0.000037256    0.000013701   -0.000024376
     12        7           0.000014251   -0.000016089   -0.000009979
     13        6          -0.000017701    0.000036030    0.000014649
     14        7           0.000044387   -0.000018060    0.000009315
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001146    0.000001740   -0.000000453
     17        6          -0.000008049    0.000032099    0.000011594
     18        6           0.000021499   -0.000042879   -0.000013104
     19        7           0.000005119   -0.000000229    0.000001400
     20        6          -0.000017857    0.000012167   -0.000028656
     21        7           0.000012325    0.000012440    0.000076899
     22        1           0.000000545    0.000000820   -0.000002293
     23        1           0.000000615    0.000001679    0.000000460
     24        1          -0.000001386    0.000002902   -0.000001553
     25        1          -0.000000091   -0.000003956   -0.000003681
     26        1           0.000003478   -0.000000526    0.000006077
     27        1           0.000002963    0.000005117    0.000005339
     28        1          -0.000001641   -0.000002435   -0.000001099
     29        1          -0.000000341   -0.000001061   -0.000009189
     30        1          -0.000000390   -0.000000438   -0.000001526
     31        1           0.000000980    0.000001029    0.000000454
     32        1          -0.000001089    0.000001998    0.000001417
     33        1           0.000004052   -0.000007407    0.000000762
     34        1          -0.000007968    0.000001734   -0.000004714
     35        1           0.000001714    0.000000732   -0.000002619
     36        1           0.000001021    0.000000136    0.000000180
     37        1          -0.000004286    0.000000990   -0.000000995
     38        1          -0.000002521   -0.000003259   -0.000000502
     39        1          -0.000002140   -0.000001606    0.000003769
     40        1           0.000002685   -0.000003465   -0.000004097
     41        1          -0.000001932   -0.000007617   -0.000001110
     42        1           0.000000904   -0.000001196   -0.000004480
     43        1          -0.000003261    0.000000013   -0.000002148
     44        1           0.000000047   -0.000005400   -0.000000885
     45        1           0.000004426   -0.000009207    0.000000857
     46        8           0.000035945    0.000033783    0.000004072
     47        1           0.000001228   -0.000004104    0.000010947
     48        1          -0.000004213   -0.000022357    0.000020943
     49       42          -0.000063075   -0.000009973   -0.000068787
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000076899 RMS     0.000015748

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000048202 RMS     0.000007810
 Search for a local minimum.
 Step number  33 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
                                                     31   32   33
 DE= -5.21D-08 DEPred=-1.65D-07 R= 3.16D-01
 Trust test= 3.16D-01 RLast= 1.19D-02 DXMaxT set to 1.81D+00
 ITU=  0  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00041   0.00120   0.00226   0.00231   0.00233
     Eigenvalues ---    0.00263   0.00299   0.00338   0.00525   0.00540
     Eigenvalues ---    0.00763   0.01081   0.01290   0.01425   0.01438
     Eigenvalues ---    0.01481   0.01546   0.01761   0.01852   0.01885
     Eigenvalues ---    0.01896   0.01941   0.02020   0.02099   0.02221
     Eigenvalues ---    0.02252   0.02359   0.02522   0.02901   0.03840
     Eigenvalues ---    0.04011   0.04057   0.04137   0.04331   0.04422
     Eigenvalues ---    0.04714   0.05074   0.05311   0.05328   0.05348
     Eigenvalues ---    0.05366   0.05378   0.05432   0.05557   0.05565
     Eigenvalues ---    0.05575   0.09359   0.09411   0.09468   0.09794
     Eigenvalues ---    0.11524   0.12063   0.12840   0.12924   0.13014
     Eigenvalues ---    0.14497   0.14610   0.15042   0.15778   0.15916
     Eigenvalues ---    0.15980   0.15986   0.15991   0.15996   0.15997
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16013   0.16023   0.16039   0.16043   0.16075
     Eigenvalues ---    0.16231   0.16320   0.17696   0.19112   0.20513
     Eigenvalues ---    0.22264   0.22883   0.22971   0.23130   0.23319
     Eigenvalues ---    0.23873   0.24342   0.24636   0.24877   0.25019
     Eigenvalues ---    0.26232   0.27385   0.27550   0.28107   0.32074
     Eigenvalues ---    0.32134   0.32882   0.33719   0.33765   0.33776
     Eigenvalues ---    0.33829   0.33844   0.33926   0.34032   0.34055
     Eigenvalues ---    0.34094   0.34108   0.34130   0.34210   0.34259
     Eigenvalues ---    0.34293   0.34390   0.35769   0.36092   0.36202
     Eigenvalues ---    0.36342   0.36390   0.36408   0.39053   0.40190
     Eigenvalues ---    0.40635   0.42760   0.43020   0.43076   0.45280
     Eigenvalues ---    0.45396   0.45435   0.45572   0.45588   0.45726
     Eigenvalues ---    0.49569   0.49957   0.50653   0.53102   0.54296
     Eigenvalues ---    0.54539   0.54893   0.598671000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-4.20180142D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    2.19816   -1.03266   -0.36231    0.15618    0.04062
 Iteration  1 RMS(Cart)=  0.00386291 RMS(Int)=  0.00000739
 Iteration  2 RMS(Cart)=  0.00001196 RMS(Int)=  0.00000047
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000047
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00001   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00001   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00001   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93696   0.00000   0.00003  -0.00001   0.00002   2.93698
    R2        2.06935   0.00000  -0.00001   0.00000  -0.00001   2.06935
    R3        2.07150   0.00000   0.00000   0.00000   0.00000   2.07150
    R4        2.07361   0.00000   0.00000   0.00000   0.00000   2.07361
    R5        2.83955   0.00000  -0.00003   0.00001  -0.00001   2.83954
    R6        2.07002   0.00000   0.00000   0.00000   0.00000   2.07002
    R7        2.07579   0.00000   0.00000   0.00000   0.00000   2.07579
    R8        2.61434   0.00000  -0.00001   0.00000  -0.00001   2.61434
    R9        2.65134   0.00001   0.00004   0.00001   0.00005   2.65139
   R10        2.67377   0.00000  -0.00007   0.00000  -0.00007   2.67371
   R11        2.03817   0.00000   0.00002   0.00000   0.00002   2.03819
   R12        2.58229  -0.00001   0.00000   0.00000   0.00001   2.58229
   R13        1.91685   0.00000   0.00000   0.00000   0.00000   1.91685
   R14        2.55992   0.00002   0.00001   0.00003   0.00003   2.55995
   R15        2.03673   0.00000   0.00000   0.00000   0.00000   2.03673
   R16        3.98065   0.00000   0.00008   0.00003   0.00011   3.98076
   R17        2.93651   0.00000  -0.00001   0.00001   0.00001   2.93652
   R18        2.07164   0.00000   0.00000  -0.00001   0.00000   2.07164
   R19        2.06957   0.00000   0.00001   0.00000   0.00001   2.06958
   R20        2.07309   0.00000   0.00000   0.00001   0.00001   2.07310
   R21        2.84103  -0.00001  -0.00007  -0.00002  -0.00009   2.84094
   R22        2.07041   0.00000  -0.00001  -0.00001  -0.00002   2.07039
   R23        2.07525   0.00000   0.00001   0.00000   0.00001   2.07526
   R24        2.61263   0.00000  -0.00005  -0.00002  -0.00006   2.61257
   R25        2.65357   0.00000   0.00006   0.00001   0.00007   2.65364
   R26        2.67080   0.00001   0.00000   0.00004   0.00004   2.67083
   R27        2.03646   0.00000   0.00001  -0.00001   0.00000   2.03646
   R28        2.57797  -0.00002   0.00001  -0.00002  -0.00001   2.57795
   R29        1.91748   0.00000   0.00000   0.00000  -0.00001   1.91747
   R30        2.56350   0.00001   0.00000   0.00000   0.00000   2.56350
   R31        2.03696   0.00000   0.00001   0.00000   0.00001   2.03697
   R32        3.97770   0.00000  -0.00017   0.00002  -0.00014   3.97756
   R33        2.91622   0.00000  -0.00001  -0.00001  -0.00002   2.91620
   R34        2.07320   0.00000  -0.00001  -0.00001  -0.00002   2.07318
   R35        2.07303   0.00000   0.00000   0.00000   0.00000   2.07303
   R36        2.06809   0.00000   0.00001   0.00000   0.00002   2.06810
   R37        2.84469  -0.00002  -0.00003   0.00003   0.00000   2.84469
   R38        2.07808   0.00001   0.00001   0.00000   0.00001   2.07809
   R39        2.07816   0.00000   0.00000   0.00000   0.00001   2.07817
   R40        2.61569  -0.00002  -0.00003   0.00002  -0.00001   2.61568
   R41        2.65224   0.00000   0.00002  -0.00002  -0.00001   2.65223
   R42        2.67974  -0.00002   0.00006  -0.00004   0.00002   2.67975
   R43        2.03727   0.00000   0.00001  -0.00001  -0.00001   2.03726
   R44        2.58438   0.00000  -0.00003   0.00003   0.00000   2.58438
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55711   0.00001   0.00002   0.00000   0.00003   2.55714
   R47        2.03733   0.00000   0.00000  -0.00001   0.00000   2.03733
   R48        3.99168   0.00001  -0.00009   0.00004  -0.00005   3.99164
   R49        1.84998   0.00000  -0.00003  -0.00001  -0.00003   1.84994
   R50        1.84822  -0.00003   0.00002  -0.00003  -0.00001   1.84821
   R51        4.10323  -0.00005   0.00016  -0.00013   0.00002   4.10325
    A1        1.91567   0.00000  -0.00003   0.00000  -0.00003   1.91565
    A2        1.93980   0.00000  -0.00003   0.00000  -0.00003   1.93978
    A3        1.95246   0.00000   0.00002   0.00002   0.00004   1.95251
    A4        1.88627   0.00000   0.00001   0.00000   0.00001   1.88628
    A5        1.87787   0.00000   0.00000  -0.00001  -0.00001   1.87786
    A6        1.88949   0.00000   0.00002  -0.00001   0.00001   1.88950
    A7        1.96461   0.00001   0.00005   0.00005   0.00010   1.96471
    A8        1.91010   0.00000  -0.00006  -0.00001  -0.00007   1.91003
    A9        1.91390   0.00000   0.00004  -0.00001   0.00003   1.91393
   A10        1.89400   0.00000  -0.00004  -0.00003  -0.00007   1.89393
   A11        1.92002   0.00000  -0.00002   0.00001  -0.00001   1.92001
   A12        1.85804   0.00000   0.00002  -0.00001   0.00001   1.85805
   A13        2.29887  -0.00001   0.00007  -0.00002   0.00005   2.29892
   A14        2.15145   0.00001  -0.00004   0.00004  -0.00001   2.15145
   A15        1.83106   0.00000  -0.00001  -0.00002  -0.00003   1.83103
   A16        1.91464   0.00001   0.00001   0.00004   0.00005   1.91469
   A17        2.23335   0.00000  -0.00002  -0.00003  -0.00005   2.23331
   A18        2.13518   0.00000   0.00001  -0.00001   0.00000   2.13517
   A19        1.91237   0.00000   0.00000  -0.00001  -0.00001   1.91236
   A20        2.18378   0.00000   0.00000  -0.00001  -0.00001   2.18377
   A21        2.18702   0.00000   0.00001   0.00001   0.00002   2.18704
   A22        1.91040   0.00000  -0.00003   0.00003   0.00000   1.91040
   A23        2.17583   0.00001  -0.00002   0.00001  -0.00002   2.17581
   A24        2.19695   0.00000   0.00005  -0.00004   0.00002   2.19697
   A25        1.85626   0.00000   0.00004  -0.00005  -0.00001   1.85625
   A26        2.21034   0.00002   0.00017   0.00009   0.00026   2.21059
   A27        2.21452  -0.00002  -0.00027  -0.00006  -0.00033   2.21419
   A28        1.93925   0.00000   0.00002   0.00000   0.00002   1.93927
   A29        1.91623   0.00000  -0.00001   0.00002   0.00001   1.91624
   A30        1.95012   0.00000   0.00005   0.00003   0.00008   1.95019
   A31        1.88594   0.00000   0.00000   0.00001   0.00002   1.88595
   A32        1.88973   0.00000   0.00000  -0.00001   0.00000   1.88973
   A33        1.88044   0.00000  -0.00007  -0.00005  -0.00012   1.88032
   A34        1.96546  -0.00001  -0.00010   0.00001  -0.00009   1.96537
   A35        1.90862   0.00001   0.00002   0.00001   0.00004   1.90866
   A36        1.91473   0.00000   0.00006   0.00001   0.00006   1.91479
   A37        1.89660   0.00000  -0.00012  -0.00010  -0.00022   1.89638
   A38        1.91836   0.00001   0.00011   0.00007   0.00018   1.91854
   A39        1.85679   0.00000   0.00003   0.00000   0.00003   1.85682
   A40        2.29593  -0.00001  -0.00001  -0.00001  -0.00002   2.29591
   A41        2.15535   0.00000  -0.00003   0.00003  -0.00001   2.15535
   A42        1.82977   0.00001   0.00001  -0.00001   0.00000   1.82977
   A43        1.91504  -0.00001   0.00001   0.00002   0.00003   1.91506
   A44        2.23682   0.00000  -0.00003  -0.00002  -0.00005   2.23677
   A45        2.13114   0.00000   0.00003   0.00000   0.00003   2.13116
   A46        1.91455   0.00000  -0.00002  -0.00001  -0.00003   1.91452
   A47        2.18184   0.00000   0.00004   0.00001   0.00005   2.18189
   A48        2.18679   0.00000  -0.00002   0.00000  -0.00002   2.18678
   A49        1.90783   0.00001   0.00000   0.00004   0.00003   1.90787
   A50        2.17565   0.00000   0.00000   0.00000   0.00000   2.17565
   A51        2.19970   0.00000   0.00000  -0.00003  -0.00003   2.19967
   A52        1.85759  -0.00001   0.00001  -0.00004  -0.00003   1.85755
   A53        2.19461  -0.00001  -0.00016  -0.00007  -0.00022   2.19439
   A54        2.22969   0.00002   0.00011   0.00010   0.00021   2.22990
   A55        1.94652   0.00000   0.00002  -0.00002   0.00000   1.94652
   A56        1.94615   0.00000   0.00003   0.00000   0.00003   1.94617
   A57        1.91670  -0.00001  -0.00005   0.00002  -0.00003   1.91667
   A58        1.89842   0.00000   0.00002  -0.00001   0.00001   1.89843
   A59        1.87656   0.00000   0.00001   0.00001   0.00003   1.87659
   A60        1.87685   0.00000  -0.00002  -0.00001  -0.00003   1.87682
   A61        1.97291  -0.00001   0.00004   0.00002   0.00006   1.97297
   A62        1.90965   0.00001   0.00003  -0.00003   0.00000   1.90965
   A63        1.90981   0.00000  -0.00001  -0.00001  -0.00002   1.90979
   A64        1.90601   0.00000   0.00002   0.00000   0.00002   1.90603
   A65        1.90631   0.00000  -0.00009   0.00003  -0.00006   1.90625
   A66        1.85545   0.00000   0.00002  -0.00002   0.00000   1.85545
   A67        2.30056   0.00000   0.00006   0.00005   0.00010   2.30066
   A68        2.15060   0.00000  -0.00009  -0.00002  -0.00011   2.15049
   A69        1.83203   0.00000   0.00003  -0.00003   0.00000   1.83203
   A70        1.91224   0.00000  -0.00004   0.00007   0.00004   1.91228
   A71        2.23954   0.00000  -0.00001   0.00001   0.00000   2.23954
   A72        2.13140  -0.00001   0.00005  -0.00008  -0.00004   2.13137
   A73        1.91239   0.00000   0.00000  -0.00002  -0.00002   1.91237
   A74        2.18584   0.00000   0.00002  -0.00001   0.00001   2.18585
   A75        2.18494   0.00000  -0.00002   0.00003   0.00001   2.18495
   A76        1.91071  -0.00001   0.00000   0.00005   0.00004   1.91075
   A77        2.17465   0.00000   0.00003  -0.00004  -0.00001   2.17463
   A78        2.19780   0.00001  -0.00002  -0.00001  -0.00003   2.19776
   A79        1.85741   0.00001   0.00001  -0.00007  -0.00006   1.85735
   A80        2.17415   0.00004   0.00031   0.00031   0.00062   2.17477
   A81        2.25150  -0.00004  -0.00032  -0.00024  -0.00056   2.25094
   A82        1.94044   0.00000   0.00012  -0.00002   0.00010   1.94053
   A83        2.15088  -0.00002   0.00000  -0.00006  -0.00006   2.15081
   A84        2.18740   0.00002  -0.00004   0.00009   0.00005   2.18745
   A85        1.88865   0.00001  -0.00042  -0.00048  -0.00090   1.88774
   A86        1.86928  -0.00001  -0.00057   0.00000  -0.00056   1.86872
   A87        1.71912   0.00001   0.00126   0.00022   0.00148   1.72060
   A88        1.79669  -0.00001   0.00075   0.00017   0.00092   1.79761
   A89        1.94697   0.00001   0.00067   0.00042   0.00109   1.94807
   A90        2.22373   0.00000  -0.00172  -0.00044  -0.00216   2.22157
    D1        3.12472   0.00000  -0.00005  -0.00010  -0.00015   3.12457
    D2        1.01713   0.00000   0.00000  -0.00008  -0.00008   1.01705
    D3       -1.01498   0.00000  -0.00001  -0.00006  -0.00007  -1.01505
    D4        1.03908   0.00000  -0.00003  -0.00010  -0.00013   1.03895
    D5       -1.06851   0.00000   0.00002  -0.00008  -0.00006  -1.06857
    D6       -3.10061   0.00000   0.00001  -0.00006  -0.00005  -3.10066
    D7       -1.07529   0.00000  -0.00005  -0.00010  -0.00015  -1.07544
    D8        3.10031   0.00000   0.00000  -0.00008  -0.00008   3.10023
    D9        1.06820   0.00000  -0.00001  -0.00006  -0.00007   1.06813
   D10       -1.76375   0.00001  -0.00121  -0.00031  -0.00152  -1.76527
   D11        1.30295   0.00001  -0.00088  -0.00032  -0.00120   1.30175
   D12        0.35305   0.00001  -0.00127  -0.00032  -0.00159   0.35146
   D13       -2.86343   0.00001  -0.00095  -0.00032  -0.00127  -2.86470
   D14        2.37938   0.00001  -0.00129  -0.00034  -0.00163   2.37775
   D15       -0.83710   0.00001  -0.00096  -0.00034  -0.00130  -0.83841
   D16        3.06839   0.00000   0.00026   0.00001   0.00027   3.06866
   D17       -0.06696   0.00000   0.00014   0.00009   0.00024  -0.06673
   D18       -0.00842  -0.00001  -0.00002   0.00001  -0.00001  -0.00843
   D19        3.13941   0.00000  -0.00014   0.00010  -0.00004   3.13937
   D20       -3.07952   0.00000  -0.00029  -0.00001  -0.00030  -3.07982
   D21        0.06820   0.00000  -0.00003   0.00003   0.00000   0.06820
   D22        0.00424   0.00000  -0.00003  -0.00001  -0.00004   0.00420
   D23       -3.13122   0.00000   0.00023   0.00002   0.00025  -3.13097
   D24        0.00959   0.00001   0.00007  -0.00001   0.00006   0.00964
   D25       -3.06658   0.00001   0.00114   0.00032   0.00146  -3.06512
   D26       -3.13783   0.00000   0.00018  -0.00009   0.00009  -3.13774
   D27        0.06919   0.00000   0.00125   0.00025   0.00150   0.07069
   D28        0.00167   0.00000   0.00008   0.00001   0.00008   0.00175
   D29        3.13994   0.00000   0.00027   0.00013   0.00040   3.14034
   D30        3.13711   0.00000  -0.00018  -0.00003  -0.00021   3.13690
   D31       -0.00780   0.00000   0.00001   0.00009   0.00010  -0.00770
   D32       -0.00676   0.00000  -0.00009   0.00000  -0.00009  -0.00685
   D33        3.06920   0.00000  -0.00114  -0.00033  -0.00147   3.06773
   D34        3.13820  -0.00001  -0.00028  -0.00012  -0.00040   3.13780
   D35       -0.06902   0.00000  -0.00134  -0.00045  -0.00178  -0.07081
   D36        1.03055   0.00001   0.00000  -0.00031  -0.00031   1.03024
   D37        2.95670  -0.00001   0.00041  -0.00034   0.00007   2.95677
   D38       -0.99606  -0.00001  -0.00115  -0.00072  -0.00187  -0.99793
   D39       -2.03253   0.00001   0.00127   0.00009   0.00136  -2.03118
   D40       -0.10638  -0.00001   0.00168   0.00006   0.00174  -0.10465
   D41        2.22404  -0.00001   0.00012  -0.00032  -0.00020   2.22384
   D42       -1.05058   0.00000   0.00056   0.00022   0.00078  -1.04979
   D43        1.05985   0.00000   0.00037   0.00011   0.00047   1.06032
   D44        3.09007   0.00000   0.00044   0.00012   0.00056   3.09063
   D45       -3.13581   0.00000   0.00055   0.00019   0.00075  -3.13507
   D46       -1.02539   0.00000   0.00036   0.00008   0.00044  -1.02496
   D47        1.00483   0.00000   0.00043   0.00009   0.00053   1.00535
   D48        1.06209   0.00000   0.00062   0.00023   0.00084   1.06294
   D49       -3.11067   0.00000   0.00042   0.00011   0.00053  -3.11014
   D50       -1.08045   0.00000   0.00050   0.00013   0.00062  -1.07983
   D51        1.56650   0.00001   0.00446   0.00328   0.00774   1.57424
   D52       -1.49374   0.00000   0.00508   0.00310   0.00818  -1.48556
   D53       -0.55078   0.00001   0.00458   0.00333   0.00790  -0.54288
   D54        2.67216   0.00000   0.00519   0.00315   0.00835   2.68050
   D55       -2.57618   0.00001   0.00455   0.00334   0.00789  -2.56828
   D56        0.64676   0.00000   0.00517   0.00317   0.00834   0.65510
   D57       -3.07019   0.00000   0.00040   0.00001   0.00042  -3.06977
   D58        0.05064   0.00000   0.00064  -0.00008   0.00056   0.05120
   D59        0.00125   0.00001  -0.00013   0.00016   0.00003   0.00128
   D60        3.12207   0.00000   0.00011   0.00007   0.00018   3.12225
   D61        3.07856   0.00000  -0.00033  -0.00004  -0.00037   3.07819
   D62       -0.06443   0.00000  -0.00050   0.00009  -0.00041  -0.06483
   D63       -0.00008   0.00000   0.00014  -0.00017  -0.00003  -0.00011
   D64        3.14012   0.00000  -0.00002  -0.00004  -0.00006   3.14006
   D65       -0.00196  -0.00001   0.00008  -0.00010  -0.00003  -0.00199
   D66        3.08839   0.00000  -0.00062  -0.00032  -0.00094   3.08745
   D67       -3.12428   0.00000  -0.00015  -0.00002  -0.00016  -3.12444
   D68       -0.03393   0.00000  -0.00084  -0.00024  -0.00107  -0.03500
   D69       -0.00116   0.00000  -0.00010   0.00011   0.00001  -0.00115
   D70        3.14089   0.00000  -0.00033   0.00009  -0.00025   3.14064
   D71       -3.14136   0.00000   0.00006  -0.00002   0.00005  -3.14131
   D72        0.00069   0.00000  -0.00017  -0.00004  -0.00021   0.00048
   D73        0.00188   0.00001   0.00002  -0.00001   0.00001   0.00189
   D74       -3.08711   0.00000   0.00074   0.00022   0.00096  -3.08615
   D75       -3.14017   0.00000   0.00025   0.00002   0.00027  -3.13990
   D76        0.05402   0.00000   0.00097   0.00025   0.00122   0.05525
   D77       -0.67113  -0.00001  -0.00045   0.00001  -0.00044  -0.67157
   D78       -2.64610   0.00000   0.00001   0.00012   0.00013  -2.64597
   D79        1.20145   0.00000   0.00112   0.00022   0.00134   1.20279
   D80        2.40829  -0.00001  -0.00129  -0.00026  -0.00155   2.40673
   D81        0.43332   0.00001  -0.00084  -0.00015  -0.00099   0.43233
   D82       -2.00232   0.00000   0.00028  -0.00005   0.00023  -2.00209
   D83       -1.06058   0.00000   0.00009  -0.00003   0.00006  -1.06052
   D84        3.09447   0.00000   0.00002  -0.00002  -0.00001   3.09446
   D85        1.06806   0.00000  -0.00001   0.00002   0.00001   1.06807
   D86        1.06557   0.00000   0.00015  -0.00006   0.00009   1.06566
   D87       -1.06257   0.00000   0.00008  -0.00005   0.00002  -1.06255
   D88       -3.08898   0.00000   0.00005  -0.00001   0.00004  -3.08894
   D89       -3.13904   0.00000   0.00010  -0.00005   0.00004  -3.13899
   D90        1.01601   0.00000   0.00003  -0.00005  -0.00002   1.01599
   D91       -1.01040   0.00000   0.00000  -0.00001  -0.00001  -1.01041
   D92        0.01280  -0.00001  -0.00008  -0.00047  -0.00054   0.01226
   D93       -3.12889   0.00000  -0.00042  -0.00035  -0.00077  -3.12966
   D94        2.14298  -0.00001   0.00000  -0.00049  -0.00049   2.14249
   D95       -0.99871   0.00000  -0.00034  -0.00038  -0.00072  -0.99943
   D96       -2.11780  -0.00001  -0.00002  -0.00049  -0.00051  -2.11831
   D97        1.02370   0.00000  -0.00036  -0.00038  -0.00074   1.02296
   D98        3.14052   0.00000  -0.00017  -0.00002  -0.00019   3.14033
   D99        0.00054   0.00000  -0.00063   0.00016  -0.00047   0.00007
   D100      -0.00099  -0.00001   0.00012  -0.00012   0.00000  -0.00098
   D101      -3.14097   0.00000  -0.00034   0.00007  -0.00027  -3.14124
   D102      -3.14072   0.00000   0.00021   0.00004   0.00026  -3.14047
   D103       0.00534   0.00000   0.00007   0.00006   0.00013   0.00547
   D104       0.00079   0.00001  -0.00005   0.00013   0.00008   0.00088
   D105      -3.13633   0.00001  -0.00019   0.00015  -0.00005  -3.13638
   D106       0.00083   0.00001  -0.00016   0.00007  -0.00009   0.00075
   D107      -3.12514   0.00001   0.00010   0.00016   0.00026  -3.12488
   D108       3.14094   0.00000   0.00027  -0.00011   0.00017   3.14110
   D109       0.01496   0.00000   0.00053  -0.00002   0.00052   0.01547
   D110      -0.00030   0.00000  -0.00005  -0.00009  -0.00014  -0.00044
   D111      -3.13312   0.00000  -0.00027   0.00003  -0.00024  -3.13336
   D112       3.13683   0.00000   0.00010  -0.00011  -0.00001   3.13682
   D113       0.00401   0.00000  -0.00012   0.00001  -0.00011   0.00390
   D114      -0.00032   0.00000   0.00012   0.00002   0.00014  -0.00018
   D115       3.12473   0.00000  -0.00014  -0.00007  -0.00021   3.12451
   D116       3.13236  -0.00001   0.00035  -0.00011   0.00024   3.13260
   D117      -0.02578  -0.00001   0.00008  -0.00020  -0.00011  -0.02590
   D118      -1.05729   0.00000  -0.00074   0.00045  -0.00029  -1.05759
   D119       0.93181   0.00000  -0.00110  -0.00002  -0.00112   0.93069
   D120      -3.07256   0.00001  -0.00079   0.00044  -0.00035  -3.07291
   D121       2.10357   0.00000  -0.00043   0.00055   0.00013   2.10370
   D122      -2.19051   0.00000  -0.00079   0.00009  -0.00070  -2.19121
   D123       0.08831   0.00001  -0.00047   0.00054   0.00007   0.08838
   D124      -0.49819   0.00001   0.00112   0.00013   0.00125  -0.49694
   D125      -2.47916   0.00000   0.00074   0.00042   0.00116  -2.47800
   D126       1.58311   0.00000   0.00051   0.00008   0.00059   1.58370
   D127       2.75401   0.00001   0.00022  -0.00002   0.00020   2.75422
   D128       0.77304  -0.00001  -0.00015   0.00027   0.00012   0.77316
   D129      -1.44787  -0.00001  -0.00039  -0.00007  -0.00045  -1.44832
         Item               Value     Threshold  Converged?
 Maximum Force            0.000048     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.023479     0.001800     NO 
 RMS     Displacement     0.003862     0.001200     NO 
 Predicted change in Energy=-2.162523D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.250763   -3.155297    1.612819
      3          6           0       -2.007036   -2.649382    0.938238
      4          6           0       -1.803605   -1.625256    0.030655
      5          7           0       -0.724120   -3.143440    1.218598
      6          6           0        0.204274   -2.435479    0.508546
      7          7           0       -0.419986   -1.487640   -0.231068
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.164073    4.370691    1.159707
     10          6           0       -1.164940    3.532278    0.412122
     11          6           0       -1.234864    2.241145   -0.077190
     12          7           0        0.150458    3.946445    0.147358
     13          6           0        0.832677    2.941464   -0.473622
     14          7           0        0.012907    1.871826   -0.628746
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.706534   -0.013419    0.998379
     17          6           0        4.576999   -0.108497    0.007838
     18          6           0        3.207583    0.030708    0.153476
     19          7           0        4.770677   -0.381487   -1.355164
     20          6           0        3.561887   -0.402349   -1.994469
     21          7           0        2.575312   -0.153344   -1.102416
     22          1           0       -4.311654   -3.028728    3.516444
     23          1           0       -3.414157   -1.552991    3.113473
     24          1           0       -2.553040   -2.991160    3.704796
     25          1           0       -4.119590   -2.826475    1.032356
     26          1           0       -3.265241   -4.253583    1.599633
     27          1           0       -2.544177   -0.993117   -0.433293
     28          1           0       -0.519524   -3.912434    1.847645
     29          1           0        1.267013   -2.611719    0.542598
     30          1           0       -2.214684    3.168123    3.002258
     31          1           0       -2.796701    4.832015    3.197755
     32          1           0       -1.059242    4.517274    3.067275
     33          1           0       -3.171812    4.082871    0.840391
     34          1           0       -2.043151    5.427894    0.888234
     35          1           0       -2.073416    1.564686   -0.053572
     36          1           0        0.532685    4.856563    0.382243
     37          1           0        1.862427    3.001776   -0.786488
     38          1           0        4.692991    1.236274    2.494534
     39          1           0        4.569302   -0.514975    2.809808
     40          1           0        6.087133    0.340125    3.108921
     41          1           0        6.276933   -0.953538    0.987993
     42          1           0        6.403724    0.774376    0.677925
     43          1           0        2.649220    0.245781    1.050257
     44          1           0        5.669228   -0.542776   -1.798037
     45          1           0        3.429051   -0.597227   -3.046465
     46          8           0       -0.576294   -0.394185   -3.280236
     47          1           0       -0.934946   -1.272288   -3.522401
     48          1           0       -0.688086    0.246859   -4.010382
     49         42           0        0.493013   -0.014857   -1.428900
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554184   0.000000
     3  C    2.542830   1.502619   0.000000
     4  C    3.580193   2.634109   1.383447   0.000000
     5  N    3.281886   2.557240   1.403057   2.209384   0.000000
     6  C    4.417404   3.697950   2.262804   2.217300   1.366491
     7  N    4.590103   3.767532   2.288154   1.414864   2.221643
     8  C    6.996060   7.540573   7.080827   6.420304   7.615437
     9  C    7.377274   7.617526   7.025321   6.111962   7.651085
    10  C    7.086468   7.107460   6.260898   5.210908   6.738689
    11  C    6.202124   6.003463   5.054167   3.909496   5.561805
    12  N    8.034820   8.009409   6.984641   5.905577   7.223497
    13  C    7.850121   7.628775   6.427665   5.297094   6.504865
    14  N    6.759764   6.399072   5.193932   3.995511   5.395255
    15  C    9.117421   9.183715   7.946437   7.670416   6.971993
    16  C    9.690157   9.512208   8.151753   7.741880   7.155336
    17  C    8.901866   8.551772   7.118375   6.558444   6.227253
    18  C    7.692082   7.347826   5.915318   5.279140   5.164106
    19  N    9.553726   8.991465   7.506027   6.832909   6.666740
    20  C    8.888187   8.185563   6.683025   5.863884   6.017244
    21  N    7.694005   7.094178   5.602891   4.756605   5.021357
    22  H    1.095051   2.182957   3.478838   4.517827   4.261884
    23  H    1.096193   2.201373   2.813131   3.478917   3.654637
    24  H    1.097307   2.211363   2.840559   3.990821   3.090197
    25  H    2.179097   1.095409   2.122052   2.794659   3.415314
    26  H    2.184227   1.098460   2.143358   3.392075   2.799090
    27  H    3.969736   3.059553   2.216491   1.078561   3.265768
    28  H    3.363533   2.843952   2.152908   3.190846   1.014353
    29  H    5.296464   4.674521   3.298082   3.265561   2.168943
    30  H    5.933127   6.556650   6.176299   5.654723   6.725998
    31  H    7.504171   8.155695   7.854953   7.260380   8.474700
    32  H    7.533163   8.110892   7.536052   6.892446   7.887741
    33  H    7.095686   7.279695   6.832972   5.925401   7.638966
    34  H    8.473857   8.697961   8.077512   7.109132   8.678522
    35  H    5.409184   5.142105   4.329719   3.202441   5.060184
    36  H    8.883578   8.945317   7.943458   6.898974   8.141197
    37  H    8.623587   8.355294   7.062791   5.959610   6.962347
    38  H    8.981516   9.119569   7.900047   7.514308   7.082019
    39  H    8.238897   8.340114   7.162869   7.040623   6.120547
    40  H    9.931618  10.082291   8.897448   8.694952   7.880464
    41  H   10.028380   9.798732   8.455916   8.164729   7.339182
    42  H   10.642705  10.465442   9.084644   8.575398   8.151550
    43  H    6.991422   6.833272   5.484090   4.936398   4.784828
    44  H   10.495330   9.900779   8.417245   7.769113   7.532492
    45  H    9.386662   8.536543   7.045583   6.156802   6.474781
    46  O    7.305099   6.222420   4.992841   3.739496   5.274444
    47  H    7.171383   5.939631   4.789892   3.674692   5.101248
    48  H    8.115707   7.054244   5.883594   4.591207   6.231986
    49  Mo   6.500748   5.755891   4.335241   3.161984   4.275358
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354669   0.000000
     8  C    7.349256   6.609457   0.000000
     9  C    7.235816   6.268664   1.553941   0.000000
    10  C    6.123575   5.115489   2.543800   1.503359   0.000000
    11  C    4.927983   3.819888   3.499260   2.632169   1.382512
    12  N    6.392364   5.477033   3.378236   2.561619   1.404246
    13  C    5.501914   4.609225   4.468585   3.700131   2.263642
    14  N    4.459028   3.410507   4.558954   3.765917   2.286444
    15  C    6.025629   6.489791   8.270319   8.543261   7.451590
    16  C    6.031681   6.420211   8.990240   9.010711   7.754535
    17  C    4.978582   5.189313   8.351770   8.175083   6.810914
    18  C    3.902310   3.951267   7.179301   6.978729   5.607749
    19  N    5.342690   5.424956   9.164330   8.774881   7.326145
    20  C    4.655348   4.488067   8.645961   8.094279   6.604230
    21  N    3.664036   3.392846   7.405786   6.931513   5.465082
    22  H    5.458296   5.618174   7.627323   8.057153   7.911095
    23  H    4.545049   4.489463   5.936074   6.361598   6.181928
    24  H    4.257649   4.722448   7.287007   7.799079   7.437995
    25  H    4.372991   4.132286   7.521550   7.459187   7.039062
    26  H    4.066141   4.370055   8.620066   8.705413   8.151139
    27  H    3.243679   2.190351   6.093153   5.608259   4.805852
    28  H    2.120959   3.195400   8.307065   8.472778   7.609272
    29  H    1.077791   2.169810   7.883446   7.804308   6.609093
    30  H    6.593203   5.945710   1.096265   2.200846   2.818400
    31  H    8.309884   7.572559   1.095176   2.183272   3.480189
    32  H    7.515607   6.880894   1.097040   2.209288   2.833942
    33  H    7.348263   6.304853   2.178011   1.095601   2.124642
    34  H    8.187046   7.191114   2.184438   1.098179   2.142731
    35  H    4.637367   3.475922   3.817879   3.058419   2.216668
    36  H    7.300526   6.444582   3.527706   2.848338   2.153266
    37  H    5.830123   5.066830   5.375151   4.676998   3.298947
    38  H    6.129804   6.402433   7.368236   7.656740   6.627476
    39  H    5.295056   5.923343   8.129307   8.481210   7.416919
    40  H    7.005281   7.539154   9.015498   9.387614   8.369894
    41  H    6.269227   6.827891   9.942403   9.981357   8.708367
    42  H    6.983197   7.246102   9.342526   9.304447   8.059860
    43  H    3.668838   3.750542   6.361777   6.339926   5.075047
    44  H    6.226425   6.358198  10.116216   9.708296   8.258130
    45  H    5.139694   4.851225   9.279046   8.582257   7.079505
    46  O    4.373904   3.243071   7.688676   6.703595   5.421911
    47  H    4.347340   3.338329   8.366588   7.434790   6.214275
    48  H    5.330286   4.166963   7.910528   6.776013   5.529910
    49  Mo   3.113917   2.106528   6.429352   5.744043   4.326700
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208526   0.000000
    13  C    2.218632   1.364194   0.000000
    14  N    1.413344   2.219302   1.356544   0.000000
    15  C    7.205001   6.667011   5.903844   6.253603   0.000000
    16  C    7.377189   6.875663   5.886646   6.214424   1.543186
    17  C    6.269433   6.004688   4.853247   5.015760   2.542837
    18  C    4.967351   4.967801   3.808666   3.769290   3.057110
    19  N    6.676671   6.506534   5.227520   5.314271   3.874768
    20  C    5.802830   5.927670   4.576314   4.430839   4.781290
    21  N    4.615420   4.924441   3.606937   3.300242   4.442237
    22  H    7.081836   8.939476   8.833343   7.739500  10.153396
    23  H    5.415267   7.193617   7.148634   6.121955   8.858927
    24  H    6.589236   8.251948   8.007389   7.000879   8.534136
    25  H    5.935783   8.055370   7.749970   6.473857   9.948237
    26  H    7.008257   9.000920   8.535808   7.296065   9.662259
    27  H    3.507358   5.656632   5.185141   3.845097   8.380607
    28  H    6.487159   8.068571   7.361565   6.314559   7.136957
    29  H    5.494890   6.664265   5.662083   4.800729   5.255543
    30  H    3.361895   3.788158   4.628123   4.452722   8.002373
    31  H    4.458386   4.333002   5.497779   5.594526   9.256327
    32  H    3.885777   3.211719   4.312828   4.669953   7.607199
    33  H    2.825894   3.396526   4.366391   4.146025   9.356448
    34  H    3.426476   2.748729   4.038239   4.378838   9.041513
    35  H    1.077648   3.264777   3.243044   2.185842   7.819036
    36  H    3.189940   1.014683   2.118986   3.193888   6.870071
    37  H    3.267243   2.166865   1.077919   2.173108   5.395313
    38  H    6.539342   5.786957   5.159423   5.662331   1.097079
    39  H    7.044097   6.820491   6.057248   6.187181   1.097001
    40  H    8.208338   7.551192   6.871018   7.294688   1.094393
    41  H    8.232114   7.889879   6.851809   7.059359   2.172299
    42  H    7.814706   7.031846   6.087602   6.614705   2.172438
    43  H    4.509847   4.555651   3.590090   3.523240   2.926245
    44  H    7.640551   7.375262   6.106245   6.260312   4.335298
    45  H    6.214906   6.449390   5.087535   4.859180   5.835381
    46  O    4.199784   5.578319   4.581357   3.537283   8.172943
    47  H    4.929872   6.471507   5.493200   4.376885   8.710296
    48  H    4.443663   5.628222   4.699179   3.816722   8.748361
    49  Mo   3.146780   4.277130   3.125341   2.104833   6.117763
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505344   0.000000
    18  C    2.638288   1.384156   0.000000
    19  N    2.559388   1.403499   2.211145   0.000000
    20  C    3.702421   2.264075   2.219626   1.367597   0.000000
    21  N    3.773257   2.289416   1.418065   2.221612   1.353179
    22  H   10.760893   9.992308   8.786844  10.640920   9.962965
    23  H    9.488462   8.694257   7.424091   9.398545   8.722398
    24  H    9.187611   8.533153   7.411365   9.276336   8.750765
    25  H   10.220917   9.168844   7.913494   9.524446   8.604832
    26  H    9.941491   9.012008   7.895820   9.396805   8.623181
    27  H    8.431116   7.189457   5.871564   7.398042   6.330109
    28  H    7.395091   6.620376   5.684180   7.121222   6.613657
    29  H    5.164131   4.184268   3.301461   4.566300   4.072404
    30  H    8.768320   8.113553   6.881854   8.965608   8.431152
    31  H   10.030976   9.431632   8.268713  10.255481   9.735985
    32  H    8.401383   7.907283   6.842901   8.805895   8.436751
    33  H    9.779038   8.848999   7.588713   9.371985   8.573000
    34  H    9.469827   8.674855   7.565692   9.230926   8.585928
    35  H    8.007786   6.857939   5.503173   7.233488   6.276380
    36  H    7.131974   6.414707   5.522344   6.958184   6.517743
    37  H    5.201376   4.204004   3.394146   4.497530   3.991923
    38  H    2.197152   2.829403   3.023305   4.176525   4.910767
    39  H    2.196845   2.831310   3.034492   4.171973   4.910056
    40  H    2.173530   3.478287   4.137898   4.709759   5.742188
    41  H    1.099676   2.136487   3.329574   2.843665   4.070671
    42  H    1.099721   2.136681   3.323161   2.852422   4.074606
    43  H    3.068720   2.220018   1.078073   3.268041   3.243977
    44  H    2.846323   2.154703   3.193271   1.014664   2.121130
    45  H    4.678517   3.299304   3.268482   2.169563   1.078108
    46  O    7.610878   6.119598   5.127245   5.682971   4.333336
    47  H    8.132125   6.648198   5.689501   6.168029   4.828341
    48  H    8.126905   6.632758   5.706196   6.102712   4.748436
    49  Mo   5.750868   4.330349   3.142433   4.293980   3.144520
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.776787   0.000000
    23  H    7.456974   1.773608   0.000000
    24  H    7.580401   1.769070   1.777503   0.000000
    25  H    7.518284   2.499698   2.539772   3.102118   0.000000
    26  H    7.630536   2.503880   3.099529   2.555905   1.757370
    27  H    5.230880   4.782062   3.694573   4.595219   2.826882
    28  H    5.693121   4.236280   3.943119   2.903952   3.847658
    29  H    3.234397   6.335549   5.444598   4.973557   5.413084
    30  H    7.129134   6.562213   4.872374   6.208448   6.591236
    31  H    8.497282   8.011737   6.415346   7.843375   8.067928
    32  H    7.239542   8.229343   6.511212   7.682087   8.212021
    33  H    7.399287   7.683446   6.081823   7.656998   6.976690
    34  H    7.512862   9.141556   7.454134   8.892327   8.512754
    35  H    5.065804   6.233312   4.641947   5.925462   4.964712
    36  H    5.610321   9.770806   8.007469   9.063543   9.005298
    37  H    3.250046   9.643728   7.987362   8.693864   8.547587
    38  H    4.399278  10.015896   8.595867   8.475901   9.813536
    39  H    4.405935   9.256871   8.056383   7.593435   9.165109
    40  H    5.505611  10.938465   9.688055   9.279284  10.886536
    41  H    4.325751  11.082313   9.939529   9.460515  10.563975
    42  H    4.322848  11.719219  10.379755  10.176680  11.127978
    43  H    2.190608   8.078258   6.652592   6.677415   7.433429
    44  H    3.194974  11.577636  10.375516  10.192224  10.442574
    45  H    2.169154  10.435635   9.256771   9.332516   8.865005
    46  O    3.838427   8.190763   7.090544   7.709895   6.088468
    47  H    4.407979   8.002036   7.089436   7.602968   5.770898
    48  H    4.389327   8.972894   7.837106   8.572443   6.830066
    49  Mo   2.112283   7.524937   6.185870   6.670206   5.936252
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.909394   0.000000
    28  H    2.777923   4.221885   0.000000
    29  H    4.935014   4.254104   2.566461   0.000000
    30  H    7.625795   5.406246   7.371634   7.181832   0.000000
    31  H    9.236970   6.868802   9.136395   8.886664   1.773555
    32  H    9.162333   6.695029   8.534563   7.912521   1.777493
    33  H    8.371478   5.270849   8.483755   8.037996   2.535060
    34  H    9.784201   6.574712   9.512288   8.701266   3.099207
    35  H    6.164884   2.628338   6.002337   5.381101   3.453848
    36  H    9.944900   6.659649   8.952645   7.506009   4.154918
    37  H    9.199282   5.958362   7.772944   5.799338   5.568223
    38  H    9.709420   8.119049   7.355132   5.509485   7.190674
    39  H    8.764804   7.832490   6.193919   4.521248   7.721705
    40  H   10.528390   9.424666   7.957575   6.207491   8.770924
    41  H   10.115211   8.934965   7.462299   5.295965   9.651576
    42  H   10.937038   9.188240   8.441907   6.153840   9.241726
    43  H    7.451640   5.541404   5.288432   3.214579   6.000663
    44  H   10.253730   8.338186   7.933867   5.398017   9.948350
    45  H    8.931333   6.531833   7.108738   4.649082   9.089370
    46  O    6.777796   3.512317   6.219041   4.788455   7.405680
    47  H    6.368173   3.494302   5.998362   4.813203   7.995383
    48  H    7.639893   4.216417   7.186418   5.720446   7.748639
    49  Mo   6.423650   3.342566   5.191540   3.351056   6.090825
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770551   0.000000
    33  H    2.501818   3.100108   0.000000
    34  H    2.501359   2.558422   1.756489   0.000000
    35  H    4.665802   4.414296   2.889100   3.976467   0.000000
    36  H    4.360335   3.139864   3.812060   2.686518   4.221155
    37  H    6.397769   5.067975   5.399914   4.893289   4.253617
    38  H    8.337827   6.646893   8.526104   8.094782   7.237746
    39  H    9.110368   7.554491   9.216488   9.095861   7.526596
    40  H    9.955273   8.277740  10.241213   9.844712   8.837164
    41  H   10.985741   9.384704  10.708221  10.486011   8.783772
    42  H   10.366378   8.684131  10.132296   9.646199   8.545266
    43  H    7.436622   6.005557   6.975079   6.992775   5.026056
    44  H   11.203494   9.723563  10.320945  10.116607   8.211765
    45  H   10.355044   9.147716   8.976768   9.040405   6.626343
    46  O    8.614392   8.040309   6.615158   7.309201   4.060778
    47  H    9.267640   8.772588   7.260527   8.097793   4.623561
    48  H    8.799270   8.274504   6.664374   7.257807   4.394559
    49  Mo   7.464605   6.570030   5.947436   6.436208   3.312558
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564055   0.000000
    38  H    5.905626   4.679123   0.000000
    39  H    7.144282   5.712097   1.783695   0.000000
    40  H    7.660605   6.332988   1.767536   1.767619   0.000000
    41  H    8.192715   6.187177   3.094158   2.535222   2.491571
    42  H    7.156869   5.265851   2.537720   3.093938   2.489687
    43  H    5.117155   3.404143   2.691470   2.713206   4.008272
    44  H    7.764699   5.298945   4.748076   4.737388   5.003239
    45  H    7.063200   4.529308   5.971762   5.966814   6.769993
    46  O    6.497225   4.868131   7.985720   7.973731   9.260766
    47  H    7.413703   5.794665   8.612204   8.424200   9.792033
    48  H    6.483425   4.948553   8.499933   8.644970   9.828365
    49  Mo   5.197359   3.374621   5.882047   5.901940   7.211935
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760086   0.000000
    43  H    3.821327   3.809769   0.000000
    44  H    2.880971   2.899097   4.225523   0.000000
    45  H    4.951185   4.959945   4.254636   2.565137   0.000000
    46  O    8.093045   8.108836   5.437524   6.420711   4.017295
    47  H    8.512136   8.699865   6.004996   6.864454   4.441474
    48  H    8.656569   8.517761   6.061986   6.777420   4.311894
    49  Mo   6.338472   6.324405   3.295964   5.216144   3.402351
                   46         47         48         49
    46  O    0.000000
    47  H    0.978948   0.000000
    48  H    0.978032   1.614581   0.000000
    49  Mo   2.171348   2.828948   2.850884   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.638470   -2.513052    2.227602
      2          6           0       -4.217544   -3.073110    0.840287
      3          6           0       -2.828803   -2.655350    0.446918
      4          6           0       -2.371864   -1.672949   -0.413326
      5          7           0       -1.669669   -3.207168    1.013023
      6          6           0       -0.568449   -2.572250    0.511536
      7          7           0       -0.958900   -1.616955   -0.366009
      8          6           0       -2.851835    4.247919    2.022501
      9          6           0       -2.619618    4.366720    0.490609
     10          6           0       -1.531737    3.453278   -0.001556
     11          6           0       -1.568133    2.152635   -0.468827
     12          7           0       -0.168372    3.788798    0.022324
     13          6           0        0.573364    2.729873   -0.413027
     14          7           0       -0.253614    1.700551   -0.724176
     15          6           0        4.059504   -0.065670    3.445359
     16          6           0        4.824733   -0.429368    2.155564
     17          6           0        3.936159   -0.496380    0.942302
     18          6           0        2.578663   -0.280545    0.779489
     19          7           0        4.407527   -0.822682   -0.338771
     20          6           0        3.369129   -0.800200   -1.228460
     21          7           0        2.227339   -0.471083   -0.581089
     22          1           0       -5.660566   -2.829904    2.460114
     23          1           0       -4.611821   -1.417216    2.236213
     24          1           0       -3.986871   -2.879146    3.031016
     25          1           0       -4.917279   -2.717659    0.076123
     26          1           0       -4.293003   -4.168961    0.845768
     27          1           0       -2.954477   -1.017795   -1.041522
     28          1           0       -1.653250   -3.965359    1.686661
     29          1           0        0.448818   -2.803122    0.782648
     30          1           0       -3.143060    3.228075    2.299813
     31          1           0       -3.655416    4.925753    2.329435
     32          1           0       -1.953060    4.515788    2.591664
     33          1           0       -3.547948    4.122388   -0.037450
     34          1           0       -2.380508    5.406843    0.231827
     35          1           0       -2.429576    1.522454   -0.617525
     36          1           0        0.205657    4.684536    0.317855
     37          1           0        1.648369    2.725741   -0.492134
     38          1           0        3.582825    0.919284    3.366465
     39          1           0        3.290821   -0.812015    3.680957
     40          1           0        4.753560   -0.029036    4.290723
     41          1           0        5.327546   -1.398116    2.289702
     42          1           0        5.620064    0.309896    1.981429
     43          1           0        1.850902   -0.007731    1.526602
     44          1           0        5.370279   -1.045234   -0.569256
     45          1           0        3.458905   -1.021364   -2.279814
     46          8           0       -0.378931   -0.614911   -3.395374
     47          1           0       -0.726531   -1.480171   -3.693430
     48          1           0       -0.290295    0.007444   -4.144616
     49         42           0        0.278967   -0.233467   -1.361553
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1882867      0.1491350      0.1179393
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.8845166148 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51055.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000225    0.000141   -0.000983 Ang=   0.12 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587065     A.U. after   14 cycles
            NFock= 14  Conv=0.49D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12993 LenP2D=   51055.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000009697    0.000019154    0.000008936
      3        6           0.000005489   -0.000010051   -0.000000410
      4        6          -0.000025772   -0.000009232    0.000000253
      5        7           0.000010072    0.000000980   -0.000031667
      6        6          -0.000002407   -0.000031841    0.000023692
      7        7           0.000011759    0.000045672    0.000003196
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001711   -0.000001725   -0.000007062
     10        6           0.000025384   -0.000006703    0.000034697
     11        6          -0.000045879    0.000017379   -0.000028775
     12        7           0.000009898   -0.000016977   -0.000013382
     13        6          -0.000025593    0.000039686   -0.000004659
     14        7           0.000041949   -0.000010678    0.000028208
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000000389   -0.000000197    0.000000595
     17        6           0.000006113    0.000035321    0.000004513
     18        6          -0.000002697   -0.000064561    0.000000513
     19        7          -0.000008101    0.000009068   -0.000007263
     20        6          -0.000011319    0.000000985   -0.000033974
     21        7           0.000032245    0.000055135    0.000070569
     22        1           0.000000076    0.000001005   -0.000000650
     23        1           0.000000437    0.000001004    0.000002974
     24        1          -0.000000483    0.000002163   -0.000001249
     25        1          -0.000000433   -0.000008787   -0.000006773
     26        1           0.000003318   -0.000000999    0.000008780
     27        1           0.000003579   -0.000000752    0.000005050
     28        1          -0.000000283   -0.000000473    0.000000363
     29        1           0.000001392    0.000006162   -0.000002435
     30        1           0.000001865    0.000000165   -0.000000518
     31        1           0.000004796   -0.000000760   -0.000003024
     32        1           0.000004063    0.000002361    0.000002041
     33        1           0.000004519   -0.000007407    0.000000536
     34        1          -0.000004445    0.000002894   -0.000005148
     35        1           0.000005781    0.000001497    0.000002824
     36        1           0.000001906    0.000000486    0.000002790
     37        1          -0.000001886   -0.000001888    0.000006122
     38        1          -0.000004949    0.000001293    0.000000800
     39        1          -0.000004576   -0.000001956    0.000001591
     40        1          -0.000002960   -0.000001736   -0.000006046
     41        1          -0.000003594   -0.000006229   -0.000001850
     42        1           0.000000470   -0.000004046   -0.000003837
     43        1          -0.000004823    0.000011219   -0.000003730
     44        1          -0.000000310   -0.000004209   -0.000000548
     45        1           0.000007333   -0.000013159   -0.000000077
     46        8           0.000020003    0.000041362   -0.000008996
     47        1          -0.000001894   -0.000004830    0.000001990
     48        1          -0.000005911   -0.000027934    0.000015180
     49       42          -0.000024963   -0.000065129   -0.000047940
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000070569 RMS     0.000017433

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000037500 RMS     0.000007393
 Search for a local minimum.
 Step number  34 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34
 DE=  4.92D-08 DEPred=-2.16D-07 R=-2.27D-01
 Trust test=-2.27D-01 RLast= 2.14D-02 DXMaxT set to 9.07D-01
 ITU= -1  0  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00031   0.00116   0.00207   0.00231   0.00232
     Eigenvalues ---    0.00242   0.00287   0.00338   0.00463   0.00540
     Eigenvalues ---    0.00767   0.01099   0.01291   0.01432   0.01441
     Eigenvalues ---    0.01483   0.01577   0.01777   0.01853   0.01881
     Eigenvalues ---    0.01920   0.01958   0.02031   0.02095   0.02225
     Eigenvalues ---    0.02256   0.02395   0.02537   0.03122   0.03916
     Eigenvalues ---    0.04020   0.04056   0.04142   0.04403   0.04446
     Eigenvalues ---    0.04938   0.05158   0.05326   0.05329   0.05346
     Eigenvalues ---    0.05371   0.05419   0.05455   0.05558   0.05573
     Eigenvalues ---    0.05599   0.08939   0.09413   0.09448   0.09528
     Eigenvalues ---    0.11768   0.12047   0.12834   0.12926   0.12974
     Eigenvalues ---    0.14526   0.14691   0.15194   0.15781   0.15917
     Eigenvalues ---    0.15981   0.15986   0.15989   0.15996   0.15998
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16004   0.16005
     Eigenvalues ---    0.16014   0.16027   0.16040   0.16050   0.16077
     Eigenvalues ---    0.16218   0.16637   0.17452   0.19299   0.20489
     Eigenvalues ---    0.22164   0.22897   0.23072   0.23112   0.23310
     Eigenvalues ---    0.23834   0.24395   0.24718   0.24953   0.25046
     Eigenvalues ---    0.26381   0.27399   0.27605   0.28106   0.32078
     Eigenvalues ---    0.32158   0.32737   0.33720   0.33764   0.33773
     Eigenvalues ---    0.33820   0.33838   0.33930   0.34029   0.34055
     Eigenvalues ---    0.34087   0.34097   0.34145   0.34208   0.34260
     Eigenvalues ---    0.34342   0.34390   0.35777   0.36112   0.36203
     Eigenvalues ---    0.36340   0.36393   0.36411   0.38997   0.40217
     Eigenvalues ---    0.41035   0.42767   0.42923   0.43104   0.45319
     Eigenvalues ---    0.45396   0.45436   0.45572   0.45589   0.45927
     Eigenvalues ---    0.49602   0.49935   0.50559   0.53110   0.54192
     Eigenvalues ---    0.54482   0.54937   0.595921000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-3.41818406D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.53044   -0.26011   -0.40719    0.03976    0.09710
 Iteration  1 RMS(Cart)=  0.00388408 RMS(Int)=  0.00000768
 Iteration  2 RMS(Cart)=  0.00001231 RMS(Int)=  0.00000050
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000050
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00001   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00000   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93698   0.00000   0.00002  -0.00001   0.00001   2.93699
    R2        2.06935   0.00000   0.00000   0.00000  -0.00001   2.06934
    R3        2.07150   0.00000   0.00000   0.00000   0.00001   2.07151
    R4        2.07361   0.00000   0.00000   0.00000   0.00000   2.07361
    R5        2.83954   0.00000  -0.00001   0.00000  -0.00001   2.83953
    R6        2.07002   0.00000   0.00000   0.00000   0.00000   2.07003
    R7        2.07579   0.00000   0.00000   0.00000   0.00000   2.07579
    R8        2.61434   0.00000  -0.00001  -0.00001  -0.00002   2.61432
    R9        2.65139   0.00000   0.00004   0.00001   0.00005   2.65144
   R10        2.67371   0.00002  -0.00005   0.00001  -0.00004   2.67367
   R11        2.03819  -0.00001   0.00001   0.00000   0.00001   2.03819
   R12        2.58229  -0.00002  -0.00001   0.00000  -0.00001   2.58229
   R13        1.91685   0.00000   0.00000   0.00000   0.00000   1.91685
   R14        2.55995   0.00002   0.00003   0.00002   0.00005   2.56000
   R15        2.03673   0.00000   0.00000   0.00000   0.00000   2.03673
   R16        3.98076  -0.00001   0.00005   0.00000   0.00005   3.98081
   R17        2.93652   0.00000   0.00000   0.00000   0.00000   2.93653
   R18        2.07164   0.00000   0.00000   0.00000   0.00000   2.07164
   R19        2.06958  -0.00001   0.00001   0.00000   0.00000   2.06959
   R20        2.07310   0.00001   0.00001   0.00001   0.00002   2.07312
   R21        2.84094   0.00000  -0.00006  -0.00002  -0.00009   2.84085
   R22        2.07039   0.00000  -0.00001  -0.00001  -0.00002   2.07036
   R23        2.07526   0.00000   0.00001   0.00001   0.00001   2.07527
   R24        2.61257   0.00000  -0.00004  -0.00002  -0.00006   2.61251
   R25        2.65364  -0.00001   0.00004   0.00002   0.00006   2.65370
   R26        2.67083   0.00002   0.00003   0.00003   0.00006   2.67089
   R27        2.03646  -0.00001   0.00000  -0.00001  -0.00001   2.03645
   R28        2.57795  -0.00002  -0.00001  -0.00002  -0.00004   2.57792
   R29        1.91747   0.00000   0.00000   0.00000  -0.00001   1.91747
   R30        2.56350   0.00001   0.00000   0.00000   0.00000   2.56350
   R31        2.03697   0.00000   0.00000   0.00001   0.00001   2.03698
   R32        3.97756   0.00003  -0.00010   0.00004  -0.00007   3.97749
   R33        2.91620   0.00000  -0.00002   0.00000  -0.00002   2.91618
   R34        2.07318   0.00000  -0.00001   0.00000  -0.00001   2.07317
   R35        2.07303   0.00000   0.00000   0.00000   0.00001   2.07304
   R36        2.06810  -0.00001   0.00001   0.00000   0.00001   2.06811
   R37        2.84469  -0.00002  -0.00002  -0.00001  -0.00003   2.84466
   R38        2.07809   0.00000   0.00001   0.00000   0.00001   2.07810
   R39        2.07817   0.00000   0.00000   0.00000   0.00000   2.07817
   R40        2.61568  -0.00001  -0.00002   0.00000  -0.00002   2.61566
   R41        2.65223   0.00001   0.00000   0.00001   0.00001   2.65224
   R42        2.67975  -0.00003   0.00000  -0.00003  -0.00002   2.67973
   R43        2.03726   0.00000   0.00000   0.00000   0.00000   2.03726
   R44        2.58438  -0.00001  -0.00001  -0.00001  -0.00001   2.58437
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55714   0.00001   0.00002   0.00002   0.00004   2.55718
   R47        2.03733   0.00000   0.00000   0.00000   0.00000   2.03733
   R48        3.99164   0.00001  -0.00001  -0.00002  -0.00003   3.99161
   R49        1.84994   0.00000  -0.00002   0.00000  -0.00002   1.84992
   R50        1.84821  -0.00003  -0.00001   0.00000  -0.00001   1.84820
   R51        4.10325  -0.00001  -0.00004   0.00001  -0.00003   4.10322
    A1        1.91565   0.00000  -0.00002   0.00000  -0.00002   1.91563
    A2        1.93978   0.00000  -0.00002   0.00000  -0.00001   1.93976
    A3        1.95251   0.00000   0.00002   0.00000   0.00002   1.95253
    A4        1.88628   0.00000   0.00001   0.00000   0.00001   1.88629
    A5        1.87786   0.00000   0.00000   0.00000   0.00000   1.87786
    A6        1.88950   0.00000   0.00001  -0.00001   0.00000   1.88950
    A7        1.96471  -0.00001   0.00006   0.00000   0.00006   1.96477
    A8        1.91003   0.00000  -0.00004   0.00000  -0.00004   1.90999
    A9        1.91393   0.00000   0.00002   0.00000   0.00002   1.91395
   A10        1.89393   0.00000  -0.00004   0.00000  -0.00005   1.89388
   A11        1.92001   0.00000  -0.00001   0.00000   0.00000   1.92000
   A12        1.85805   0.00000   0.00001   0.00000   0.00001   1.85806
   A13        2.29892  -0.00001   0.00003  -0.00004  -0.00001   2.29891
   A14        2.15145   0.00001   0.00000   0.00003   0.00004   2.15148
   A15        1.83103   0.00000  -0.00002   0.00000  -0.00002   1.83101
   A16        1.91469   0.00000   0.00003   0.00000   0.00003   1.91472
   A17        2.23331   0.00000  -0.00002  -0.00002  -0.00004   2.23327
   A18        2.13517   0.00000  -0.00001   0.00001   0.00001   2.13518
   A19        1.91236   0.00001   0.00000   0.00000   0.00000   1.91236
   A20        2.18377   0.00000  -0.00001   0.00000  -0.00001   2.18375
   A21        2.18704   0.00000   0.00001   0.00000   0.00001   2.18705
   A22        1.91040   0.00000  -0.00001   0.00000  -0.00001   1.91039
   A23        2.17581   0.00001   0.00000   0.00001   0.00001   2.17583
   A24        2.19697  -0.00001   0.00001  -0.00001   0.00000   2.19697
   A25        1.85625  -0.00001   0.00000   0.00000   0.00000   1.85625
   A26        2.21059   0.00001   0.00016   0.00003   0.00019   2.21078
   A27        2.21419   0.00000  -0.00022  -0.00003  -0.00025   2.21394
   A28        1.93927   0.00000   0.00001   0.00002   0.00003   1.93930
   A29        1.91624   0.00000   0.00000   0.00000   0.00000   1.91624
   A30        1.95019   0.00000   0.00004   0.00002   0.00006   1.95025
   A31        1.88595   0.00000   0.00001   0.00002   0.00003   1.88598
   A32        1.88973   0.00000   0.00000  -0.00001  -0.00001   1.88972
   A33        1.88032   0.00000  -0.00007  -0.00004  -0.00011   1.88021
   A34        1.96537   0.00001  -0.00008   0.00004  -0.00004   1.96533
   A35        1.90866   0.00000   0.00002   0.00001   0.00004   1.90869
   A36        1.91479   0.00000   0.00005   0.00001   0.00005   1.91484
   A37        1.89638  -0.00001  -0.00013  -0.00010  -0.00023   1.89615
   A38        1.91854   0.00000   0.00012   0.00004   0.00016   1.91870
   A39        1.85682   0.00000   0.00002   0.00000   0.00002   1.85684
   A40        2.29591  -0.00001  -0.00002  -0.00002  -0.00004   2.29587
   A41        2.15535   0.00000   0.00000   0.00002   0.00002   2.15536
   A42        1.82977   0.00001   0.00001   0.00001   0.00001   1.82978
   A43        1.91506  -0.00001   0.00001   0.00000   0.00001   1.91507
   A44        2.23677   0.00000  -0.00002  -0.00001  -0.00003   2.23674
   A45        2.13116   0.00000   0.00002   0.00001   0.00003   2.13119
   A46        1.91452   0.00000  -0.00002  -0.00001  -0.00003   1.91449
   A47        2.18189   0.00000   0.00003   0.00001   0.00005   2.18193
   A48        2.18678   0.00000  -0.00001   0.00000  -0.00002   2.18676
   A49        1.90787   0.00001   0.00002   0.00002   0.00004   1.90791
   A50        2.17565  -0.00001   0.00000   0.00000  -0.00001   2.17564
   A51        2.19967  -0.00001  -0.00002  -0.00002  -0.00003   2.19964
   A52        1.85755  -0.00001  -0.00002  -0.00002  -0.00003   1.85752
   A53        2.19439   0.00000  -0.00014  -0.00006  -0.00019   2.19419
   A54        2.22990   0.00001   0.00013   0.00007   0.00020   2.23010
   A55        1.94652   0.00000   0.00001   0.00000   0.00001   1.94652
   A56        1.94617   0.00000   0.00002   0.00000   0.00002   1.94620
   A57        1.91667   0.00000  -0.00004   0.00000  -0.00003   1.91664
   A58        1.89843   0.00000   0.00001  -0.00001   0.00000   1.89843
   A59        1.87659   0.00000   0.00002   0.00001   0.00004   1.87663
   A60        1.87682   0.00000  -0.00002  -0.00001  -0.00003   1.87679
   A61        1.97297  -0.00002   0.00002   0.00000   0.00002   1.97298
   A62        1.90965   0.00001   0.00001   0.00000   0.00001   1.90966
   A63        1.90979   0.00001  -0.00001   0.00002   0.00001   1.90980
   A64        1.90603   0.00000   0.00001  -0.00002  -0.00001   1.90603
   A65        1.90625   0.00000  -0.00005   0.00001  -0.00004   1.90621
   A66        1.85545   0.00000   0.00001   0.00000   0.00001   1.85546
   A67        2.30066  -0.00001   0.00005   0.00001   0.00006   2.30072
   A68        2.15049   0.00001  -0.00006  -0.00002  -0.00008   2.15041
   A69        1.83203   0.00000   0.00001   0.00001   0.00002   1.83205
   A70        1.91228  -0.00001   0.00001  -0.00002  -0.00001   1.91227
   A71        2.23954   0.00001   0.00000   0.00003   0.00003   2.23957
   A72        2.13137   0.00000  -0.00001  -0.00001  -0.00002   2.13135
   A73        1.91237   0.00000  -0.00001   0.00000  -0.00001   1.91237
   A74        2.18585   0.00000   0.00001   0.00000   0.00001   2.18586
   A75        2.18495   0.00000   0.00000  -0.00001  -0.00001   2.18495
   A76        1.91075  -0.00002   0.00001  -0.00003  -0.00002   1.91073
   A77        2.17463   0.00000   0.00000  -0.00002  -0.00002   2.17462
   A78        2.19776   0.00002  -0.00001   0.00004   0.00003   2.19780
   A79        1.85735   0.00002  -0.00002   0.00003   0.00002   1.85736
   A80        2.17477   0.00002   0.00041   0.00018   0.00059   2.17537
   A81        2.25094  -0.00004  -0.00040  -0.00021  -0.00061   2.25032
   A82        1.94053  -0.00001   0.00008  -0.00001   0.00007   1.94061
   A83        2.15081  -0.00001  -0.00008  -0.00006  -0.00014   2.15067
   A84        2.18745   0.00002   0.00006   0.00009   0.00015   2.18759
   A85        1.88774   0.00000  -0.00037  -0.00045  -0.00082   1.88692
   A86        1.86872   0.00001  -0.00037   0.00004  -0.00033   1.86839
   A87        1.72060   0.00000   0.00083   0.00030   0.00114   1.72174
   A88        1.79761  -0.00002   0.00040   0.00023   0.00063   1.79823
   A89        1.94807   0.00001   0.00059   0.00036   0.00096   1.94903
   A90        2.22157   0.00000  -0.00113  -0.00057  -0.00169   2.21988
    D1        3.12457   0.00000  -0.00006  -0.00003  -0.00010   3.12448
    D2        1.01705   0.00000  -0.00002  -0.00003  -0.00005   1.01700
    D3       -1.01505   0.00000  -0.00001  -0.00003  -0.00005  -1.01509
    D4        1.03895   0.00000  -0.00005  -0.00004  -0.00008   1.03887
    D5       -1.06857   0.00000   0.00000  -0.00004  -0.00004  -1.06860
    D6       -3.10066   0.00000   0.00000  -0.00004  -0.00003  -3.10070
    D7       -1.07544   0.00000  -0.00006  -0.00003  -0.00009  -1.07553
    D8        3.10023   0.00000  -0.00001  -0.00003  -0.00004   3.10019
    D9        1.06813   0.00000  -0.00001  -0.00003  -0.00004   1.06809
   D10       -1.76527   0.00001  -0.00064   0.00037  -0.00028  -1.76555
   D11        1.30175   0.00000  -0.00045   0.00030  -0.00014   1.30161
   D12        0.35146   0.00001  -0.00069   0.00037  -0.00032   0.35114
   D13       -2.86470   0.00001  -0.00049   0.00030  -0.00019  -2.86489
   D14        2.37775   0.00001  -0.00071   0.00037  -0.00034   2.37741
   D15       -0.83841   0.00001  -0.00051   0.00030  -0.00021  -0.83862
   D16        3.06866  -0.00001   0.00012  -0.00013  -0.00001   3.06865
   D17       -0.06673   0.00000   0.00018  -0.00008   0.00010  -0.06663
   D18       -0.00843  -0.00001  -0.00005  -0.00007  -0.00013  -0.00855
   D19        3.13937   0.00000   0.00001  -0.00002  -0.00002   3.13935
   D20       -3.07982   0.00001  -0.00014   0.00006  -0.00008  -3.07989
   D21        0.06820   0.00000   0.00004   0.00007   0.00011   0.06831
   D22        0.00420   0.00001   0.00001   0.00001   0.00003   0.00422
   D23       -3.13097   0.00000   0.00019   0.00002   0.00021  -3.13076
   D24        0.00964   0.00001   0.00007   0.00011   0.00018   0.00983
   D25       -3.06512   0.00000   0.00090   0.00025   0.00115  -3.06396
   D26       -3.13774   0.00000   0.00002   0.00006   0.00008  -3.13766
   D27        0.07069  -0.00001   0.00085   0.00020   0.00105   0.07174
   D28        0.00175   0.00000   0.00003   0.00006   0.00009   0.00184
   D29        3.14034   0.00000   0.00024   0.00005   0.00030   3.14063
   D30        3.13690   0.00000  -0.00015   0.00005  -0.00010   3.13680
   D31       -0.00770   0.00000   0.00006   0.00004   0.00011  -0.00759
   D32       -0.00685   0.00000  -0.00006  -0.00010  -0.00016  -0.00701
   D33        3.06773   0.00000  -0.00088  -0.00024  -0.00111   3.06662
   D34        3.13780   0.00000  -0.00028  -0.00009  -0.00037   3.13742
   D35       -0.07081   0.00000  -0.00109  -0.00023  -0.00132  -0.07213
   D36        1.03024   0.00001  -0.00016  -0.00006  -0.00022   1.03002
   D37        2.95677  -0.00001  -0.00004   0.00002  -0.00002   2.95675
   D38       -0.99793   0.00000  -0.00106  -0.00045  -0.00150  -0.99944
   D39       -2.03118   0.00001   0.00083   0.00010   0.00093  -2.03024
   D40       -0.10465  -0.00001   0.00095   0.00018   0.00113  -0.10352
   D41        2.22384  -0.00001  -0.00007  -0.00028  -0.00035   2.22349
   D42       -1.04979   0.00000   0.00046   0.00034   0.00080  -1.04899
   D43        1.06032   0.00000   0.00026   0.00025   0.00050   1.06082
   D44        3.09063   0.00000   0.00032   0.00026   0.00058   3.09121
   D45       -3.13507   0.00000   0.00044   0.00031   0.00075  -3.13432
   D46       -1.02496   0.00000   0.00024   0.00021   0.00045  -1.02450
   D47        1.00535   0.00000   0.00031   0.00023   0.00053   1.00589
   D48        1.06294   0.00000   0.00050   0.00035   0.00085   1.06379
   D49       -3.11014   0.00000   0.00030   0.00026   0.00056  -3.10958
   D50       -1.07983   0.00000   0.00036   0.00027   0.00064  -1.07919
   D51        1.57424   0.00001   0.00436   0.00305   0.00741   1.58165
   D52       -1.48556   0.00000   0.00466   0.00296   0.00762  -1.47794
   D53       -0.54288   0.00001   0.00447   0.00308   0.00755  -0.53533
   D54        2.68050   0.00000   0.00477   0.00299   0.00776   2.68826
   D55       -2.56828   0.00001   0.00446   0.00311   0.00757  -2.56071
   D56        0.65510   0.00000   0.00476   0.00302   0.00778   0.66288
   D57       -3.06977   0.00000   0.00029  -0.00012   0.00017  -3.06960
   D58        0.05120  -0.00001   0.00040  -0.00014   0.00026   0.05146
   D59        0.00128   0.00001   0.00003  -0.00004  -0.00001   0.00127
   D60        3.12225   0.00000   0.00014  -0.00006   0.00008   3.12233
   D61        3.07819   0.00000  -0.00027   0.00023  -0.00003   3.07815
   D62       -0.06483   0.00000  -0.00030   0.00014  -0.00015  -0.06499
   D63       -0.00011   0.00000  -0.00003   0.00016   0.00013   0.00002
   D64        3.14006   0.00000  -0.00006   0.00007   0.00001   3.14007
   D65       -0.00199  -0.00001  -0.00002  -0.00010  -0.00012  -0.00211
   D66        3.08745   0.00000  -0.00060  -0.00009  -0.00068   3.08677
   D67       -3.12444   0.00000  -0.00012  -0.00008  -0.00020  -3.12464
   D68       -0.03500   0.00000  -0.00070  -0.00007  -0.00077  -0.03577
   D69       -0.00115   0.00000   0.00002  -0.00023  -0.00021  -0.00136
   D70        3.14064   0.00000  -0.00017  -0.00005  -0.00022   3.14042
   D71       -3.14131   0.00000   0.00005  -0.00014  -0.00009  -3.14140
   D72        0.00048   0.00000  -0.00014   0.00004  -0.00010   0.00038
   D73        0.00189   0.00001   0.00000   0.00020   0.00020   0.00209
   D74       -3.08615   0.00000   0.00060   0.00019   0.00080  -3.08535
   D75       -3.13990   0.00000   0.00019   0.00002   0.00021  -3.13969
   D76        0.05525  -0.00001   0.00080   0.00001   0.00081   0.05605
   D77       -0.67157   0.00000  -0.00061   0.00050  -0.00010  -0.67167
   D78       -2.64597  -0.00001  -0.00023   0.00053   0.00030  -2.64567
   D79        1.20279   0.00000   0.00046   0.00080   0.00125   1.20404
   D80        2.40673   0.00000  -0.00132   0.00052  -0.00080   2.40593
   D81        0.43233   0.00000  -0.00094   0.00054  -0.00040   0.43193
   D82       -2.00209   0.00000  -0.00025   0.00081   0.00055  -2.00154
   D83       -1.06052   0.00000   0.00011  -0.00003   0.00007  -1.06045
   D84        3.09446   0.00000   0.00007   0.00000   0.00006   3.09453
   D85        1.06807   0.00000   0.00005  -0.00001   0.00004   1.06811
   D86        1.06566   0.00000   0.00013  -0.00005   0.00009   1.06575
   D87       -1.06255   0.00000   0.00010  -0.00002   0.00008  -1.06247
   D88       -3.08894   0.00000   0.00008  -0.00003   0.00005  -3.08889
   D89       -3.13899   0.00000   0.00010  -0.00005   0.00005  -3.13895
   D90        1.01599   0.00000   0.00006  -0.00002   0.00004   1.01603
   D91       -1.01041   0.00000   0.00004  -0.00003   0.00001  -1.01040
   D92        0.01226  -0.00001  -0.00049  -0.00053  -0.00101   0.01125
   D93       -3.12966   0.00000  -0.00063  -0.00042  -0.00105  -3.13070
   D94        2.14249  -0.00001  -0.00045  -0.00055  -0.00099   2.14150
   D95       -0.99943   0.00000  -0.00059  -0.00044  -0.00103  -1.00045
   D96       -2.11831  -0.00001  -0.00045  -0.00055  -0.00101  -2.11932
   D97        1.02296   0.00000  -0.00060  -0.00044  -0.00104   1.02192
   D98        3.14033   0.00000  -0.00013   0.00008  -0.00005   3.14028
   D99        0.00007   0.00001  -0.00033   0.00027  -0.00005   0.00002
   D100      -0.00098  -0.00001  -0.00001  -0.00001  -0.00002  -0.00101
   D101      -3.14124   0.00000  -0.00020   0.00018  -0.00003  -3.14127
   D102      -3.14047   0.00000   0.00011  -0.00013  -0.00002  -3.14048
   D103       0.00547   0.00000   0.00010  -0.00001   0.00009   0.00556
   D104       0.00088   0.00000   0.00000  -0.00005  -0.00004   0.00083
   D105      -3.13638   0.00001  -0.00001   0.00008   0.00007  -3.13631
   D106       0.00075   0.00001   0.00001   0.00007   0.00008   0.00082
   D107      -3.12488   0.00000   0.00029  -0.00003   0.00026  -3.12463
   D108       3.14110   0.00000   0.00019  -0.00011   0.00008   3.14118
   D109       0.01547  -0.00001   0.00047  -0.00021   0.00026   0.01573
   D110      -0.00044   0.00000   0.00000   0.00009   0.00009  -0.00035
   D111      -3.13336   0.00001  -0.00008   0.00011   0.00003  -3.13333
   D112       3.13682   0.00000   0.00001  -0.00003  -0.00002   3.13680
   D113       0.00390   0.00000  -0.00006  -0.00002  -0.00008   0.00382
   D114      -0.00018  -0.00001   0.00000  -0.00010  -0.00010  -0.00028
   D115       3.12451   0.00000  -0.00029   0.00001  -0.00028   3.12423
   D116       3.13260  -0.00001   0.00007  -0.00011  -0.00004   3.13256
   D117      -0.02590   0.00000  -0.00021   0.00000  -0.00021  -0.02611
   D118      -1.05759   0.00001  -0.00020   0.00055   0.00035  -1.05724
   D119       0.93069   0.00001  -0.00058   0.00016  -0.00042   0.93027
   D120      -3.07291   0.00000  -0.00024   0.00047   0.00023  -3.07268
   D121       2.10370   0.00000   0.00014   0.00042   0.00056   2.10426
   D122      -2.19121   0.00000  -0.00024   0.00003  -0.00021  -2.19142
   D123       0.08838   0.00000   0.00010   0.00034   0.00044   0.08882
   D124      -0.49694   0.00000   0.00080   0.00017   0.00096  -0.49598
   D125      -2.47800   0.00000   0.00060   0.00040   0.00100  -2.47700
   D126       1.58370   0.00001   0.00040   0.00018   0.00058   1.58428
   D127       2.75422   0.00000   0.00014  -0.00015  -0.00001   2.75421
   D128       0.77316  -0.00001  -0.00006   0.00008   0.00003   0.77319
   D129      -1.44832   0.00001  -0.00025  -0.00014  -0.00039  -1.44872
         Item               Value     Threshold  Converged?
 Maximum Force            0.000038     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.024381     0.001800     NO 
 RMS     Displacement     0.003883     0.001200     NO 
 Predicted change in Energy=-1.561880D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.249968   -3.156964    1.613466
      3          6           0       -2.006372   -2.651110    0.938609
      4          6           0       -1.803383   -1.628159    0.029618
      5          7           0       -0.723168   -3.143892    1.220019
      6          6           0        0.204928   -2.436296    0.509224
      7          7           0       -0.419799   -1.489847   -0.231818
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.170114    4.364028    1.159493
     10          6           0       -1.169649    3.527332    0.411856
     11          6           0       -1.238002    2.236620   -0.078697
     12          7           0        0.145641    3.942932    0.148625
     13          6           0        0.829213    2.939189   -0.472826
     14          7           0        0.010595    1.868899   -0.629526
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.706381   -0.014460    0.998551
     17          6           0        4.576807   -0.109771    0.008102
     18          6           0        3.207357    0.028938    0.153795
     19          7           0        4.770575   -0.382469   -1.354952
     20          6           0        3.561787   -0.403695   -1.994235
     21          7           0        2.575142   -0.155094   -1.102114
     22          1           0       -4.311603   -3.028720    3.516550
     23          1           0       -3.414780   -1.552961    3.112146
     24          1           0       -2.553083   -2.989941    3.705514
     25          1           0       -4.118811   -2.829330    1.032353
     26          1           0       -3.263793   -4.255272    1.601563
     27          1           0       -2.544285   -0.997211   -0.435435
     28          1           0       -0.518239   -3.911957    1.850092
     29          1           0        1.267761   -2.611913    0.543609
     30          1           0       -2.207975    3.168414    3.006896
     31          1           0       -2.798400    4.829888    3.197854
     32          1           0       -1.059753    4.524122    3.062818
     33          1           0       -3.177469    4.069969    0.844721
     34          1           0       -2.055297    5.420721    0.883393
     35          1           0       -2.076014    1.559451   -0.056479
     36          1           0        0.526888    4.853155    0.384678
     37          1           0        1.859119    3.000775   -0.784946
     38          1           0        4.693251    1.236446    2.493956
     39          1           0        4.569117   -0.514559    2.810374
     40          1           0        6.087205    0.340290    3.108820
     41          1           0        6.276478   -0.954775    0.988710
     42          1           0        6.403797    0.772919    0.677564
     43          1           0        2.648909    0.243646    1.050611
     44          1           0        5.669169   -0.543429   -1.797856
     45          1           0        3.429022   -0.598484   -3.046258
     46          8           0       -0.571932   -0.397788   -3.283392
     47          1           0       -0.929852   -1.276143   -3.525681
     48          1           0       -0.682850    0.242910   -4.013968
     49         42           0        0.493024   -0.017080   -1.429851
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554187   0.000000
     3  C    2.542879   1.502614   0.000000
     4  C    3.580345   2.634089   1.383437   0.000000
     5  N    3.281922   2.557281   1.403081   2.209381   0.000000
     6  C    4.417503   3.697975   2.262823   2.217301   1.366486
     7  N    4.590206   3.767520   2.288153   1.414844   2.221650
     8  C    6.996060   7.541981   7.082413   6.423381   7.615762
     9  C    7.369993   7.611668   7.020525   6.108798   7.646318
    10  C    7.080780   7.102915   6.257054   5.208341   6.734813
    11  C    6.198237   6.000181   5.051259   3.907417   5.558923
    12  N    8.029356   8.005276   6.981163   5.903382   7.219819
    13  C    7.846282   7.625970   6.425274   5.295629   6.502268
    14  N    6.757072   6.396997   5.192079   3.994296   5.393264
    15  C    9.117421   9.183546   7.946400   7.671260   6.971155
    16  C    9.689694   9.511553   8.151201   7.742055   7.154124
    17  C    8.901240   8.551080   7.117759   6.558414   6.226103
    18  C    7.691151   7.346948   5.914521   5.279101   5.162626
    19  N    9.553307   8.991019   7.505609   6.832694   6.666119
    20  C    8.887636   8.185108   6.682578   5.863475   6.016722
    21  N    7.693142   7.093483   5.602225   4.756283   5.020365
    22  H    1.095048   2.182944   3.478859   4.517901   4.261946
    23  H    1.096196   2.201370   2.813149   3.479113   3.654583
    24  H    1.097305   2.211382   2.840680   3.991079   3.090303
    25  H    2.179072   1.095411   2.122015   2.794547   3.415341
    26  H    2.184245   1.098459   2.143350   3.391980   2.799199
    27  H    3.969902   3.059496   2.216468   1.078566   3.265767
    28  H    3.363556   2.844002   2.152923   3.190839   1.014353
    29  H    5.296636   4.674564   3.298107   3.265561   2.168947
    30  H    5.934682   6.560320   6.179427   5.659946   6.726276
    31  H    7.501919   8.154998   7.854733   7.261828   8.473463
    32  H    7.539525   8.117681   7.542699   6.899554   7.893518
    33  H    7.081915   7.268066   6.822990   5.917869   7.629170
    34  H    8.466358   8.691198   8.072168   7.104865   8.674127
    35  H    5.406162   5.139207   4.327109   3.200406   5.057773
    36  H    8.877406   8.940725   7.939663   6.896642   8.137149
    37  H    8.620227   8.353017   7.060911   5.958562   6.960245
    38  H    8.981862   9.119871   7.900453   7.515663   7.081517
    39  H    8.238808   8.339843   7.162780   7.041411   6.119714
    40  H    9.931736  10.082146   8.897432   8.695842   7.879612
    41  H   10.027584   9.797608   8.454920   8.164403   7.337628
    42  H   10.642385  10.464944   9.084221   8.575711   8.150417
    43  H    6.990167   6.832108   5.483047   4.936495   4.782783
    44  H   10.495065   9.900439   8.416917   7.768870   7.532062
    45  H    9.386231   8.536261   7.045278   6.156241   6.474635
    46  O    7.308412   6.226086   4.996036   3.742502   5.276806
    47  H    7.175403   5.944010   4.793674   3.677923   5.104201
    48  H    8.119172   7.058134   5.886857   4.594245   6.234315
    49  Mo   6.500514   5.755922   4.335285   3.162137   4.275265
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354693   0.000000
     8  C    7.349992   6.611738   0.000000
     9  C    7.232433   6.266355   1.553943   0.000000
    10  C    6.120768   5.113578   2.543732   1.503313   0.000000
    11  C    4.925834   3.818306   3.502276   2.632073   1.382480
    12  N    6.389687   5.475358   3.374421   2.561620   1.404280
    13  C    5.500000   4.608088   4.466435   3.700080   2.263631
    14  N    4.457490   3.409484   4.559982   3.765866   2.286450
    15  C    6.025234   6.490538   8.270319   8.545333   7.453545
    16  C    6.030813   6.420331   8.990565   9.013115   7.756822
    17  C    4.977666   5.189243   8.352191   8.176889   6.812730
    18  C    3.901062   3.951160   7.180053   6.980088   5.609237
    19  N    5.342142   5.424730   9.164651   8.776379   7.327647
    20  C    4.654812   4.487635   8.646488   8.095176   6.605205
    21  N    3.663087   3.392441   7.406555   6.932155   5.465878
    22  H    5.458391   5.618232   7.627312   8.049498   7.905240
    23  H    4.545082   4.489542   5.936096   6.353960   6.175885
    24  H    4.257865   4.722686   7.285904   7.791647   7.432155
    25  H    4.372969   4.132195   7.524006   7.453723   7.034893
    26  H    4.066190   4.370030   8.621273   8.699649   8.146764
    27  H    3.243690   2.190340   6.097759   5.605950   4.804062
    28  H    2.120960   3.195412   8.306584   8.467440   7.604990
    29  H    1.077793   2.169834   7.883652   7.801414   6.606713
    30  H    6.593424   5.948633   1.096263   2.200869   2.818009
    31  H    8.309400   7.573601   1.095178   2.183274   3.480124
    32  H    7.521149   6.887089   1.097048   2.209339   2.834302
    33  H    7.340617   6.298828   2.178030   1.095589   2.124422
    34  H    8.184213   7.188498   2.184485   1.098187   2.142811
    35  H    4.635592   3.474480   3.823622   3.058283   2.216618
    36  H    7.297621   6.442823   3.521243   2.848404   2.153319
    37  H    5.828633   5.066073   5.371970   4.676967   3.298944
    38  H    6.129701   6.403577   7.368420   7.659526   6.630000
    39  H    5.294762   5.924137   8.128922   8.481937   7.417763
    40  H    7.004892   7.539918   9.015488   9.390083   8.372143
    41  H    6.268056   6.827600   9.942541   9.983174   8.710159
    42  H    6.982361   7.246278   9.343206   9.308075   8.063155
    43  H    3.667183   3.750545   6.362786   6.341324   5.076612
    44  H    6.226033   6.357965  10.116398   9.709965   8.259743
    45  H    5.139434   4.850672   9.279551   8.582842   7.080161
    46  O    4.375268   3.244664   7.694122   6.705841   5.423900
    47  H    4.349039   3.339963   8.372231   7.436439   6.215712
    48  H    5.331563   4.168490   7.916448   6.779400   5.532840
    49  Mo   3.113779   2.106555   6.431428   5.743789   4.326572
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208539   0.000000
    13  C    2.218630   1.364175   0.000000
    14  N    1.413374   2.219318   1.356545   0.000000
    15  C    7.207111   6.668314   5.905006   6.255169   0.000000
    16  C    7.379179   6.877875   5.888613   6.216081   1.543176
    17  C    6.270972   6.006611   4.855091   5.017170   2.542829
    18  C    4.968816   4.969254   3.810221   3.770721   3.057166
    19  N    6.677683   6.508444   5.229330   5.315290   3.874741
    20  C    5.803320   5.929171   4.577829   4.431487   4.781300
    21  N    4.616031   4.925509   3.608165   3.301028   4.442269
    22  H    7.077897   8.933861   8.829443   7.736796  10.153358
    23  H    5.411171   7.187760   7.144433   6.119022   8.859427
    24  H    6.585335   8.246169   8.003315   6.998096   8.533815
    25  H    5.932735   8.051712   7.747537   6.472031   9.948398
    26  H    7.005124   8.996989   8.533233   7.294165   9.661612
    27  H    3.505895   5.655249   5.184316   3.844433   8.382064
    28  H    6.484079   8.064429   7.358653   6.312406   7.135441
    29  H    5.493122   6.661919   5.660407   4.799416   5.254722
    30  H    3.366002   3.782737   4.624448   4.453578   7.996570
    31  H    4.460456   4.330342   5.496200   5.595243   9.256762
    32  H    3.890187   3.206755   4.310567   4.672180   7.611070
    33  H    2.824076   3.397610   4.366704   4.145102   9.355555
    34  H    3.425213   2.750976   4.039521   4.378615   9.048033
    35  H    1.077644   3.264782   3.243050   2.185881   7.821529
    36  H    3.189954   1.014680   2.118957   3.193894   6.871038
    37  H    3.267243   2.166846   1.077922   2.173094   5.395951
    38  H    6.542068   5.788472   5.160612   5.664222   1.097072
    39  H    7.045449   6.820651   6.057612   6.188208   1.097004
    40  H    8.210663   7.552746   6.872332   7.296374   1.094397
    41  H    8.233576   7.891796   6.853594   7.060675   2.172304
    42  H    7.817380   7.035145   6.090328   6.616849   2.172439
    43  H    4.511691   4.556824   3.591393   3.524913   2.926377
    44  H    7.641544   7.377370   6.108151   6.261293   4.335238
    45  H    6.214929   6.450761   5.088878   4.859446   5.835384
    46  O    4.201646   5.579919   4.582347   3.538391   8.172353
    47  H    4.931142   6.472709   5.493929   4.377607   8.709626
    48  H    4.446283   5.630608   4.700632   3.818266   8.747482
    49  Mo   3.146623   4.277144   3.125452   2.104798   6.118463
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505328   0.000000
    18  C    2.638298   1.384146   0.000000
    19  N    2.559324   1.403505   2.211159   0.000000
    20  C    3.702372   2.264070   2.219646   1.367590   0.000000
    21  N    3.773225   2.289387   1.418052   2.221610   1.353200
    22  H   10.760394   9.991661   8.785906  10.640495   9.962418
    23  H    9.488406   8.693868   7.423405   9.398140   8.721721
    24  H    9.186941   8.532383   7.410196   9.275947   8.750282
    25  H   10.220520   9.168361   7.912919   9.524050   8.604390
    26  H    9.940429   9.011065   7.894698   9.396310   8.622815
    27  H    8.431821   7.189869   5.872100   7.398013   6.329789
    28  H    7.393341   6.618839   5.682265   7.120473   6.613120
    29  H    5.162856   4.182973   3.299709   4.565595   4.071785
    30  H    8.763627   8.110026   6.879121   8.962959   8.429794
    31  H   10.031747   9.432307   8.269494  10.256027   9.736537
    32  H    8.404790   7.910440   6.846702   8.808181   8.438946
    33  H    9.779009   8.848670   7.587708   9.371989   8.572685
    34  H    9.476186   8.679705   7.569621   9.234702   8.588143
    35  H    8.009742   6.859336   5.504607   7.234146   6.276435
    36  H    7.134260   6.416720   5.523703   6.960384   6.519534
    37  H    5.203262   4.205978   3.395702   4.499758   3.993980
    38  H    2.197143   2.829369   3.023625   4.176238   4.910615
    39  H    2.196854   2.831367   3.034335   4.172286   4.910323
    40  H    2.173501   3.478262   4.137951   4.709687   5.742162
    41  H    1.099682   2.136471   3.329306   2.843947   4.070774
    42  H    1.099722   2.136636   3.323412   2.851922   4.074304
    43  H    3.068789   2.220026   1.078073   3.268060   3.243992
    44  H    2.846240   2.154716   3.193285   1.014665   2.121120
    45  H    4.678454   3.299298   3.268506   2.169549   1.078110
    46  O    7.609152   6.117712   5.126342   5.679920   4.330080
    47  H    8.130197   6.646152   5.688434   6.164867   4.825071
    48  H    8.124892   6.630643   5.705239   6.099288   4.744931
    49  Mo   5.751194   4.330540   3.142874   4.293781   3.144090
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.775935   0.000000
    23  H    7.456083   1.773612   0.000000
    24  H    7.579468   1.769069   1.777504   0.000000
    25  H    7.517745   2.499631   2.539747   3.102110   0.000000
    26  H    7.629842   2.503899   3.099539   2.555930   1.757375
    27  H    5.230885   4.782115   3.694854   4.595488   2.826693
    28  H    5.691972   4.236366   3.943043   2.904013   3.847713
    29  H    3.233205   6.335725   5.444717   4.973871   5.413067
    30  H    7.127964   6.564257   4.874304   6.207456   6.597200
    31  H    8.497924   8.009311   6.413114   7.840129   8.068240
    32  H    7.242526   8.235643   6.517631   7.687928   8.219116
    33  H    7.398234   7.669180   6.067526   7.643058   6.965749
    34  H    7.514846   9.133318   7.446326   8.885460   8.505505
    35  H    5.066189   6.230225   4.638921   5.922597   4.961852
    36  H    5.611457   9.764404   8.000885   9.056950   9.001254
    37  H    3.251583   9.640305   7.983598   8.690249   8.545662
    38  H    4.399373  10.016224   8.596692   8.475823   9.814237
    39  H    4.405986   9.256721   8.056795   7.593058   9.165130
    40  H    5.505629  10.938542   9.688763   9.279066  10.886734
    41  H    4.325613  11.081457   9.939180   9.459603  10.563044
    42  H    4.322853  11.718878  10.379853  10.176114  11.127774
    43  H    2.190584   8.077002   6.651770   6.675726   7.432735
    44  H    3.194975  11.577366  10.375230  10.192053  10.442221
    45  H    2.169194  10.435218   9.256056   9.332260   8.864622
    46  O    3.836790   8.194276   7.093597   7.712914   6.092488
    47  H    4.406293   8.006296   7.093112   7.606718   5.775597
    48  H    4.387690   8.976643   7.840287   8.575518   6.834460
    49  Mo   2.112268   7.524713   6.185434   6.669981   5.936348
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.909222   0.000000
    28  H    2.778074   4.221877   0.000000
    29  H    4.935066   4.254114   2.566477   0.000000
    30  H    7.628946   5.414349   7.370553   7.180578   0.000000
    31  H    9.236063   6.871713   9.134300   8.885892   1.773573
    32  H    9.169013   6.702740   8.539986   7.917495   1.777493
    33  H    8.360018   5.264602   8.473100   8.031083   2.535295
    34  H    9.777580   6.570256   9.507677   8.699505   3.099268
    35  H    6.162055   2.626671   5.999832   5.379704   3.462722
    36  H    9.940499   6.658188   8.948012   7.503426   4.146547
    37  H    9.197274   5.957853   7.770528   5.798019   5.563040
    38  H    9.709268   8.121114   7.353927   5.508875   7.184882
    39  H    8.764053   7.833819   6.192386   4.520627   7.715691
    40  H   10.527686   9.426201   7.955997   6.206678   8.764627
    41  H   10.113636   8.935091   7.460234   5.294476   9.646746
    42  H   10.936122   9.189140   8.440229   6.152552   9.237250
    43  H    7.450091   5.542321   5.285738   3.212295   5.997553
    44  H   10.253372   8.338042   7.933380   5.397544   9.945492
    45  H    8.931299   6.531139   7.108742   4.648881   9.088780
    46  O    6.781526   3.515728   6.221329   4.788817   7.413647
    47  H    6.372685   3.497687   6.001322   4.813824   8.003889
    48  H    7.643893   4.220040   7.188687   5.720701   7.757391
    49  Mo   6.423816   3.342868   5.191411   3.350809   6.093233
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770486   0.000000
    33  H    2.501680   3.100150   0.000000
    34  H    2.501603   2.558299   1.756501   0.000000
    35  H    4.669934   4.421773   2.885839   3.974066   0.000000
    36  H    4.355691   3.130197   3.814090   2.690451   4.221162
    37  H    6.395376   5.064158   5.400575   4.895114   4.253628
    38  H    8.338653   6.650524   8.526258   8.102158   7.240995
    39  H    9.110080   7.558850   9.213647   9.100751   7.528488
    40  H    9.955822   8.281641  10.240646   9.852088   8.839888
    41  H   10.986176   9.388319  10.707283  10.491736   8.785095
    42  H   10.367800   8.687090  10.134058   9.654050   8.547786
    43  H    7.437569   6.010460   6.973509   6.997115   5.028110
    44  H   11.203989   9.725463  10.321321  10.120650   8.212330
    45  H   10.355527   9.149372   8.976630   9.041611   6.625774
    46  O    8.619298   8.045965   6.617476   7.308728   4.062759
    47  H    9.272594   8.778853   7.261757   8.096576   4.624893
    48  H    8.804902   8.279598   6.669060   7.257925   4.397261
    49  Mo   7.466072   6.574018   5.945601   6.435427   3.312334
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564015   0.000000
    38  H    5.906625   4.679355   0.000000
    39  H    7.143947   5.712092   1.783690   0.000000
    40  H    7.661855   6.333743   1.767558   1.767606   0.000000
    41  H    8.194798   6.189128   3.094160   2.535218   2.491563
    42  H    7.160458   5.268432   2.537736   3.093951   2.489659
    43  H    5.118009   3.405113   2.692254   2.712718   4.008422
    44  H    7.767215   5.301307   4.747633   4.737798   5.003117
    45  H    7.064989   4.531312   5.971534   5.967160   6.769949
    46  O    6.498811   4.868518   7.985652   7.973582   9.260089
    47  H    7.414937   5.794999   8.612109   8.424029   9.791249
    48  H    6.485824   4.949142   8.499568   8.644569   9.827372
    49  Mo   5.197389   3.374843   5.882984   5.902671   7.212635
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760100   0.000000
    43  H    3.820904   3.810312   0.000000
    44  H    2.881489   2.898301   4.225544   0.000000
    45  H    4.951355   4.959524   4.254655   2.565112   0.000000
    46  O    8.090848   8.106819   5.437724   6.417116   4.012997
    47  H    8.509654   8.697605   6.004976   6.860710   4.437212
    48  H    8.654103   8.515395   6.062226   6.773304   4.307192
    49  Mo   6.338537   6.324755   3.296742   5.215836   3.401600
                   46         47         48         49
    46  O    0.000000
    47  H    0.978938   0.000000
    48  H    0.978027   1.614608   0.000000
    49  Mo   2.171333   2.828837   2.850954   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.635006   -2.516259    2.227928
      2          6           0       -4.212699   -3.077760    0.841612
      3          6           0       -2.824502   -2.658428    0.448013
      4          6           0       -2.368872   -1.676830   -0.413826
      5          7           0       -1.664627   -3.207405    1.015421
      6          6           0       -0.564284   -2.571600    0.513144
      7          7           0       -0.956041   -1.618375   -0.366106
      8          6           0       -2.856706    4.246873    2.021659
      9          6           0       -2.630685    4.359305    0.488358
     10          6           0       -1.540215    3.448753   -0.003292
     11          6           0       -1.573126    2.148272   -0.471178
     12          7           0       -0.177628    3.787447    0.022111
     13          6           0        0.566958    2.730504   -0.413130
     14          7           0       -0.257285    1.699336   -0.725432
     15          6           0        4.059802   -0.057885    3.446147
     16          6           0        4.825376   -0.421922    2.156664
     17          6           0        3.936947   -0.490505    0.943404
     18          6           0        2.579130   -0.276871    0.780454
     19          7           0        4.408974   -0.816197   -0.337589
     20          6           0        3.370625   -0.795541   -1.227367
     21          7           0        2.228251   -0.468101   -0.580129
     22          1           0       -5.656709   -2.834319    2.460505
     23          1           0       -4.610027   -1.420370    2.234888
     24          1           0       -3.983173   -2.880144    3.032155
     25          1           0       -4.912729   -2.724534    0.076685
     26          1           0       -4.286451   -4.173718    0.848701
     27          1           0       -2.952372   -1.023731   -1.043345
     28          1           0       -1.647191   -3.964498    1.690268
     29          1           0        0.453291   -2.800534    0.784746
     30          1           0       -3.141167    3.226818    2.305142
     31          1           0       -3.662956    4.921743    2.328131
     32          1           0       -1.957454    4.522685    2.586273
     33          1           0       -3.559634    4.107617   -0.035114
     34          1           0       -2.397793    5.399329    0.223543
     35          1           0       -2.432981    1.516214   -0.621076
     36          1           0        0.194056    4.683899    0.318423
     37          1           0        1.642035    2.728970   -0.491381
     38          1           0        3.582305    0.926605    3.366493
     39          1           0        3.291736   -0.804689    3.682314
     40          1           0        4.753821   -0.020064    4.291494
     41          1           0        5.328946   -1.390184    2.291522
     42          1           0        5.620126    0.317845    1.982006
     43          1           0        1.850839   -0.005166    1.527455
     44          1           0        5.372095   -1.037280   -0.567949
     45          1           0        3.460870   -1.016720   -2.278678
     46          8           0       -0.372463   -0.617911   -3.397006
     47          1           0       -0.718235   -1.483955   -3.694880
     48          1           0       -0.283588    0.003998   -4.146585
     49         42           0        0.280097   -0.233574   -1.362028
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1883295      0.1490909      0.1179622
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.9107378221 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51052.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000258    0.000109   -0.000812 Ang=   0.10 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587066     A.U. after   13 cycles
            NFock= 13  Conv=0.98D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51052.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000013498    0.000019286    0.000008594
      3        6           0.000020992   -0.000021065   -0.000004029
      4        6          -0.000031823    0.000012240    0.000012243
      5        7          -0.000004403   -0.000007845   -0.000035011
      6        6          -0.000018250   -0.000023182    0.000016137
      7        7           0.000024988    0.000039922    0.000003685
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001291   -0.000003551    0.000000884
     10        6           0.000030830   -0.000008802    0.000043634
     11        6          -0.000037166    0.000019330   -0.000031057
     12        7          -0.000004629   -0.000004167   -0.000031428
     13        6          -0.000020708    0.000021592    0.000002753
     14        7           0.000028866   -0.000000325    0.000024002
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000001600    0.000000099    0.000001554
     17        6           0.000023171    0.000035737   -0.000007755
     18        6          -0.000017985   -0.000063724   -0.000003519
     19        7          -0.000010025   -0.000003132   -0.000003003
     20        6          -0.000005141    0.000015108   -0.000018328
     21        7           0.000018505    0.000058577    0.000042475
     22        1          -0.000000908    0.000000940    0.000000683
     23        1           0.000000087   -0.000000103    0.000003573
     24        1           0.000000378    0.000001163   -0.000001743
     25        1          -0.000000599   -0.000012045   -0.000007505
     26        1           0.000002283   -0.000000847    0.000010974
     27        1           0.000003780   -0.000004822    0.000003493
     28        1           0.000000023    0.000000234    0.000001340
     29        1           0.000001214    0.000010578    0.000004111
     30        1           0.000003654    0.000000926    0.000000433
     31        1           0.000006846   -0.000001832   -0.000004366
     32        1           0.000007157    0.000002372    0.000002556
     33        1           0.000004204   -0.000007185    0.000000804
     34        1          -0.000002076    0.000003128   -0.000005334
     35        1           0.000007488    0.000001909    0.000007000
     36        1           0.000001080    0.000001273    0.000002094
     37        1           0.000000642   -0.000004407    0.000012299
     38        1          -0.000004877    0.000004250    0.000000932
     39        1          -0.000004954   -0.000001934   -0.000000800
     40        1          -0.000006594    0.000000153   -0.000004956
     41        1          -0.000003722   -0.000002531   -0.000000199
     42        1           0.000001668   -0.000005432   -0.000000462
     43        1          -0.000004114    0.000016306   -0.000007032
     44        1           0.000000941   -0.000003382    0.000002110
     45        1           0.000005877   -0.000010532    0.000000948
     46        8           0.000001605    0.000036278   -0.000020569
     47        1          -0.000004073   -0.000002577   -0.000006407
     48        1          -0.000004545   -0.000028617    0.000011107
     49       42           0.000011364   -0.000088971   -0.000022395
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000088971 RMS     0.000016935

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000037775 RMS     0.000008055
 Search for a local minimum.
 Step number  35 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35
 DE= -4.15D-09 DEPred=-1.56D-07 R= 2.65D-02
 Trust test= 2.65D-02 RLast= 1.96D-02 DXMaxT set to 4.54D-01
 ITU= -1 -1  0  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00018   0.00116   0.00154   0.00231   0.00232
     Eigenvalues ---    0.00236   0.00278   0.00342   0.00436   0.00544
     Eigenvalues ---    0.00769   0.01093   0.01289   0.01428   0.01443
     Eigenvalues ---    0.01481   0.01573   0.01813   0.01850   0.01879
     Eigenvalues ---    0.01947   0.01983   0.02036   0.02140   0.02245
     Eigenvalues ---    0.02333   0.02466   0.02565   0.03028   0.03904
     Eigenvalues ---    0.04018   0.04059   0.04166   0.04372   0.04493
     Eigenvalues ---    0.04998   0.05158   0.05326   0.05332   0.05346
     Eigenvalues ---    0.05371   0.05418   0.05485   0.05558   0.05570
     Eigenvalues ---    0.05630   0.09309   0.09419   0.09449   0.09587
     Eigenvalues ---    0.11932   0.12113   0.12844   0.12927   0.12967
     Eigenvalues ---    0.14523   0.14659   0.15317   0.15793   0.15922
     Eigenvalues ---    0.15980   0.15984   0.15989   0.15996   0.15999
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16004   0.16006
     Eigenvalues ---    0.16015   0.16028   0.16040   0.16053   0.16083
     Eigenvalues ---    0.16177   0.16614   0.17366   0.20022   0.21301
     Eigenvalues ---    0.22059   0.22893   0.23011   0.23242   0.23434
     Eigenvalues ---    0.23925   0.24430   0.24788   0.24925   0.25338
     Eigenvalues ---    0.26872   0.27410   0.27750   0.28089   0.32095
     Eigenvalues ---    0.32275   0.32725   0.33722   0.33764   0.33783
     Eigenvalues ---    0.33812   0.33837   0.33955   0.34032   0.34052
     Eigenvalues ---    0.34093   0.34097   0.34172   0.34208   0.34259
     Eigenvalues ---    0.34377   0.34423   0.35786   0.36129   0.36202
     Eigenvalues ---    0.36336   0.36389   0.36418   0.38941   0.40031
     Eigenvalues ---    0.40795   0.42769   0.42959   0.43189   0.45394
     Eigenvalues ---    0.45429   0.45521   0.45573   0.45598   0.46237
     Eigenvalues ---    0.49616   0.50076   0.50493   0.53090   0.54108
     Eigenvalues ---    0.54475   0.54868   0.590461000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-3.99649511D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52381    0.23512   -1.09414    0.18031    0.15490
 Iteration  1 RMS(Cart)=  0.00676463 RMS(Int)=  0.00002356
 Iteration  2 RMS(Cart)=  0.00003776 RMS(Int)=  0.00000165
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000165
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00001   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00002   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291  -0.00001   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00001   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93699   0.00000   0.00001   0.00000   0.00001   2.93700
    R2        2.06934   0.00000  -0.00001   0.00000  -0.00001   2.06933
    R3        2.07151   0.00000   0.00000   0.00000   0.00001   2.07152
    R4        2.07361   0.00000   0.00000   0.00000   0.00000   2.07360
    R5        2.83953   0.00000  -0.00001   0.00000  -0.00001   2.83952
    R6        2.07003   0.00000   0.00000   0.00000   0.00000   2.07003
    R7        2.07579   0.00000   0.00000   0.00000   0.00000   2.07579
    R8        2.61432   0.00000  -0.00001  -0.00001  -0.00003   2.61429
    R9        2.65144  -0.00001   0.00006   0.00000   0.00006   2.65150
   R10        2.67367   0.00002  -0.00005   0.00001  -0.00004   2.67363
   R11        2.03819  -0.00001   0.00001   0.00000   0.00001   2.03820
   R12        2.58229  -0.00001  -0.00001  -0.00001  -0.00002   2.58227
   R13        1.91685   0.00000   0.00000   0.00000   0.00000   1.91685
   R14        2.56000   0.00001   0.00006   0.00002   0.00007   2.56007
   R15        2.03673   0.00000   0.00000   0.00000   0.00000   2.03674
   R16        3.98081  -0.00001   0.00007   0.00000   0.00007   3.98088
   R17        2.93653   0.00000   0.00001  -0.00001   0.00000   2.93653
   R18        2.07164   0.00000   0.00000   0.00000  -0.00001   2.07163
   R19        2.06959  -0.00001   0.00001  -0.00001   0.00000   2.06959
   R20        2.07312   0.00001   0.00001   0.00002   0.00003   2.07315
   R21        2.84085   0.00001  -0.00010  -0.00004  -0.00014   2.84071
   R22        2.07036   0.00000  -0.00002  -0.00001  -0.00004   2.07033
   R23        2.07527   0.00000   0.00001   0.00001   0.00003   2.07530
   R24        2.61251   0.00001  -0.00006  -0.00003  -0.00009   2.61242
   R25        2.65370  -0.00001   0.00006   0.00003   0.00009   2.65380
   R26        2.67089   0.00002   0.00006   0.00004   0.00010   2.67099
   R27        2.03645  -0.00001   0.00000  -0.00002  -0.00002   2.03643
   R28        2.57792  -0.00001  -0.00004  -0.00002  -0.00006   2.57786
   R29        1.91747   0.00000  -0.00001   0.00000  -0.00001   1.91746
   R30        2.56350   0.00000   0.00000   0.00000   0.00000   2.56350
   R31        2.03698   0.00000   0.00000   0.00000   0.00001   2.03699
   R32        3.97749   0.00004  -0.00010   0.00008  -0.00002   3.97747
   R33        2.91618   0.00000  -0.00002  -0.00001  -0.00003   2.91615
   R34        2.07317   0.00001  -0.00002   0.00000  -0.00002   2.07315
   R35        2.07304   0.00000   0.00001   0.00001   0.00001   2.07305
   R36        2.06811  -0.00001   0.00001  -0.00001   0.00001   2.06812
   R37        2.84466  -0.00001  -0.00002  -0.00003  -0.00005   2.84461
   R38        2.07810   0.00000   0.00001   0.00001   0.00002   2.07812
   R39        2.07817   0.00000   0.00001   0.00000   0.00000   2.07818
   R40        2.61566   0.00001  -0.00002   0.00000  -0.00002   2.61563
   R41        2.65224   0.00000   0.00000   0.00001   0.00001   2.65225
   R42        2.67973  -0.00003  -0.00003  -0.00003  -0.00006   2.67967
   R43        2.03726   0.00000  -0.00001   0.00000   0.00000   2.03726
   R44        2.58437   0.00000   0.00000  -0.00002  -0.00002   2.58435
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55718   0.00001   0.00004   0.00003   0.00007   2.55725
   R47        2.03733   0.00000   0.00000   0.00000   0.00000   2.03734
   R48        3.99161   0.00000   0.00001  -0.00006  -0.00005   3.99156
   R49        1.84992   0.00001  -0.00002   0.00000  -0.00003   1.84990
   R50        1.84820  -0.00003  -0.00002   0.00000  -0.00002   1.84818
   R51        4.10322   0.00002  -0.00014   0.00014   0.00000   4.10322
    A1        1.91563   0.00000  -0.00002   0.00000  -0.00002   1.91560
    A2        1.93976   0.00001  -0.00002   0.00001  -0.00001   1.93975
    A3        1.95253   0.00000   0.00003  -0.00001   0.00003   1.95255
    A4        1.88629   0.00000   0.00001   0.00000   0.00001   1.88630
    A5        1.87786   0.00000   0.00000   0.00000   0.00001   1.87787
    A6        1.88950   0.00000   0.00000   0.00000   0.00000   1.88949
    A7        1.96477  -0.00002   0.00009  -0.00003   0.00006   1.96483
    A8        1.90999   0.00001  -0.00006   0.00001  -0.00005   1.90995
    A9        1.91395   0.00000   0.00002   0.00001   0.00003   1.91398
   A10        1.89388   0.00001  -0.00006   0.00000  -0.00006   1.89382
   A11        1.92000   0.00001   0.00000   0.00001   0.00001   1.92001
   A12        1.85806   0.00000   0.00001   0.00000   0.00001   1.85806
   A13        2.29891  -0.00001   0.00000  -0.00004  -0.00004   2.29886
   A14        2.15148   0.00001   0.00004   0.00003   0.00007   2.15155
   A15        1.83101   0.00000  -0.00003   0.00001  -0.00002   1.83099
   A16        1.91472   0.00000   0.00005   0.00000   0.00005   1.91477
   A17        2.23327   0.00000  -0.00004  -0.00002  -0.00006   2.23321
   A18        2.13518   0.00000  -0.00001   0.00002   0.00001   2.13519
   A19        1.91236   0.00000   0.00000   0.00000   0.00000   1.91237
   A20        2.18375   0.00000  -0.00002   0.00000  -0.00002   2.18373
   A21        2.18705   0.00000   0.00002   0.00000   0.00002   2.18706
   A22        1.91039   0.00001   0.00000  -0.00001  -0.00001   1.91038
   A23        2.17583   0.00000   0.00001   0.00001   0.00002   2.17585
   A24        2.19697  -0.00001  -0.00001   0.00000  -0.00001   2.19695
   A25        1.85625  -0.00001  -0.00002   0.00000  -0.00002   1.85623
   A26        2.21078   0.00000   0.00025   0.00002   0.00026   2.21104
   A27        2.21394   0.00002  -0.00030  -0.00004  -0.00034   2.21360
   A28        1.93930   0.00000   0.00002   0.00005   0.00006   1.93936
   A29        1.91624   0.00000   0.00001  -0.00001  -0.00001   1.91623
   A30        1.95025   0.00000   0.00007   0.00003   0.00010   1.95035
   A31        1.88598   0.00000   0.00002   0.00003   0.00005   1.88603
   A32        1.88972   0.00000   0.00000  -0.00002  -0.00002   1.88970
   A33        1.88021   0.00000  -0.00012  -0.00007  -0.00019   1.88002
   A34        1.96533   0.00003  -0.00007   0.00008   0.00000   1.96533
   A35        1.90869   0.00000   0.00004   0.00001   0.00006   1.90875
   A36        1.91484  -0.00001   0.00006   0.00001   0.00008   1.91492
   A37        1.89615  -0.00001  -0.00024  -0.00018  -0.00042   1.89573
   A38        1.91870  -0.00001   0.00019   0.00006   0.00025   1.91894
   A39        1.85684   0.00000   0.00003   0.00001   0.00003   1.85688
   A40        2.29587   0.00000  -0.00004  -0.00002  -0.00007   2.29580
   A41        2.15536   0.00000   0.00002   0.00003   0.00005   2.15541
   A42        1.82978   0.00000   0.00001   0.00001   0.00002   1.82980
   A43        1.91507   0.00000   0.00002   0.00001   0.00002   1.91509
   A44        2.23674   0.00000  -0.00004  -0.00003  -0.00007   2.23667
   A45        2.13119   0.00000   0.00002   0.00003   0.00005   2.13124
   A46        1.91449   0.00000  -0.00003  -0.00002  -0.00005   1.91444
   A47        2.18193   0.00000   0.00005   0.00003   0.00008   2.18201
   A48        2.18676   0.00000  -0.00002  -0.00001  -0.00003   2.18673
   A49        1.90791   0.00001   0.00005   0.00003   0.00008   1.90799
   A50        2.17564  -0.00001  -0.00001  -0.00002  -0.00002   2.17562
   A51        2.19964  -0.00001  -0.00004  -0.00002  -0.00006   2.19958
   A52        1.85752  -0.00002  -0.00004  -0.00003  -0.00007   1.85745
   A53        2.19419   0.00001  -0.00022  -0.00009  -0.00030   2.19389
   A54        2.23010   0.00001   0.00022   0.00011   0.00033   2.23043
   A55        1.94652   0.00000   0.00000   0.00001   0.00001   1.94653
   A56        1.94620   0.00000   0.00003   0.00000   0.00003   1.94622
   A57        1.91664   0.00000  -0.00003  -0.00001  -0.00004   1.91660
   A58        1.89843   0.00000   0.00000  -0.00001  -0.00001   1.89842
   A59        1.87663   0.00000   0.00004   0.00002   0.00006   1.87669
   A60        1.87679   0.00000  -0.00003  -0.00001  -0.00004   1.87674
   A61        1.97298  -0.00002   0.00003  -0.00001   0.00001   1.97299
   A62        1.90966   0.00000   0.00000   0.00001   0.00001   1.90967
   A63        1.90980   0.00001   0.00000   0.00003   0.00003   1.90983
   A64        1.90603   0.00000   0.00000  -0.00003  -0.00002   1.90600
   A65        1.90621   0.00001  -0.00004   0.00000  -0.00004   1.90617
   A66        1.85546   0.00000   0.00001   0.00001   0.00002   1.85548
   A67        2.30072  -0.00001   0.00008   0.00001   0.00009   2.30082
   A68        2.15041   0.00001  -0.00009  -0.00003  -0.00012   2.15030
   A69        1.83205   0.00000   0.00000   0.00002   0.00002   1.83207
   A70        1.91227   0.00000   0.00003  -0.00003   0.00000   1.91226
   A71        2.23957   0.00001   0.00002   0.00004   0.00006   2.23963
   A72        2.13135  -0.00001  -0.00005  -0.00001  -0.00006   2.13129
   A73        1.91237   0.00000  -0.00002   0.00001  -0.00001   1.91235
   A74        2.18586   0.00000   0.00001   0.00000   0.00001   2.18587
   A75        2.18495   0.00000   0.00001  -0.00001   0.00000   2.18495
   A76        1.91073  -0.00001   0.00001  -0.00003  -0.00002   1.91071
   A77        2.17462   0.00000  -0.00002  -0.00001  -0.00004   2.17458
   A78        2.19780   0.00001   0.00001   0.00005   0.00006   2.19786
   A79        1.85736   0.00001  -0.00003   0.00004   0.00001   1.85738
   A80        2.17537   0.00001   0.00071   0.00026   0.00097   2.17633
   A81        2.25032  -0.00001  -0.00069  -0.00030  -0.00099   2.24934
   A82        1.94061  -0.00001   0.00008   0.00002   0.00010   1.94071
   A83        2.15067   0.00000  -0.00017   0.00001  -0.00016   2.15052
   A84        2.18759   0.00002   0.00016   0.00003   0.00019   2.18779
   A85        1.88692  -0.00001  -0.00080  -0.00067  -0.00147   1.88545
   A86        1.86839   0.00003  -0.00043   0.00012  -0.00031   1.86808
   A87        1.72174  -0.00001   0.00112   0.00093   0.00205   1.72379
   A88        1.79823  -0.00002   0.00060   0.00033   0.00092   1.79916
   A89        1.94903   0.00001   0.00106   0.00028   0.00135   1.95037
   A90        2.21988   0.00000  -0.00168  -0.00104  -0.00273   2.21715
    D1        3.12448   0.00000  -0.00012  -0.00001  -0.00013   3.12435
    D2        1.01700   0.00000  -0.00006   0.00000  -0.00006   1.01695
    D3       -1.01509   0.00000  -0.00004  -0.00001  -0.00005  -1.01514
    D4        1.03887   0.00000  -0.00010  -0.00001  -0.00011   1.03876
    D5       -1.06860   0.00000  -0.00004   0.00000  -0.00004  -1.06864
    D6       -3.10070   0.00000  -0.00003  -0.00001  -0.00004  -3.10073
    D7       -1.07553   0.00000  -0.00011  -0.00001  -0.00012  -1.07564
    D8        3.10019   0.00000  -0.00005   0.00001  -0.00004   3.10014
    D9        1.06809   0.00000  -0.00003  -0.00001  -0.00004   1.06805
   D10       -1.76555   0.00001  -0.00049   0.00063   0.00015  -1.76540
   D11        1.30161   0.00000  -0.00030   0.00045   0.00015   1.30176
   D12        0.35114   0.00001  -0.00055   0.00063   0.00008   0.35122
   D13       -2.86489   0.00001  -0.00036   0.00045   0.00009  -2.86480
   D14        2.37741   0.00001  -0.00058   0.00063   0.00006   2.37747
   D15       -0.83862   0.00001  -0.00039   0.00045   0.00007  -0.83855
   D16        3.06865  -0.00001   0.00007  -0.00017  -0.00010   3.06855
   D17       -0.06663  -0.00001   0.00023  -0.00025  -0.00002  -0.06665
   D18       -0.00855  -0.00001  -0.00009  -0.00002  -0.00011  -0.00867
   D19        3.13935   0.00000   0.00007  -0.00009  -0.00003   3.13932
   D20       -3.07989   0.00001  -0.00013   0.00014   0.00001  -3.07988
   D21        0.06831   0.00000   0.00011   0.00012   0.00023   0.06855
   D22        0.00422   0.00001   0.00002  -0.00001   0.00001   0.00424
   D23       -3.13076   0.00000   0.00025  -0.00002   0.00024  -3.13052
   D24        0.00983   0.00000   0.00014   0.00004   0.00017   0.01000
   D25       -3.06396   0.00000   0.00128   0.00045   0.00173  -3.06223
   D26       -3.13766   0.00000  -0.00001   0.00011   0.00009  -3.13756
   D27        0.07174  -0.00001   0.00113   0.00052   0.00165   0.07339
   D28        0.00184  -0.00001   0.00007   0.00003   0.00010   0.00194
   D29        3.14063  -0.00001   0.00037   0.00004   0.00041   3.14104
   D30        3.13680   0.00000  -0.00017   0.00004  -0.00013   3.13668
   D31       -0.00759   0.00000   0.00013   0.00005   0.00018  -0.00741
   D32       -0.00701   0.00000  -0.00012  -0.00004  -0.00016  -0.00718
   D33        3.06662   0.00001  -0.00124  -0.00045  -0.00169   3.06493
   D34        3.13742   0.00000  -0.00043  -0.00005  -0.00048   3.13695
   D35       -0.07213   0.00001  -0.00155  -0.00046  -0.00201  -0.07414
   D36        1.03002   0.00001  -0.00032  -0.00038  -0.00070   1.02932
   D37        2.95675  -0.00001  -0.00020  -0.00025  -0.00045   2.95630
   D38       -0.99944   0.00000  -0.00173  -0.00087  -0.00260  -1.00204
   D39       -2.03024   0.00000   0.00103   0.00012   0.00115  -2.02910
   D40       -0.10352  -0.00001   0.00115   0.00025   0.00140  -0.10211
   D41        2.22349   0.00000  -0.00038  -0.00037  -0.00075   2.22273
   D42       -1.04899   0.00000   0.00080   0.00061   0.00141  -1.04759
   D43        1.06082   0.00000   0.00047   0.00045   0.00091   1.06173
   D44        3.09121   0.00000   0.00056   0.00048   0.00103   3.09224
   D45       -3.13432   0.00000   0.00075   0.00056   0.00131  -3.13301
   D46       -1.02450   0.00000   0.00042   0.00039   0.00081  -1.02369
   D47        1.00589   0.00000   0.00051   0.00042   0.00093   1.00682
   D48        1.06379   0.00000   0.00085   0.00064   0.00149   1.06528
   D49       -3.10958   0.00000   0.00052   0.00047   0.00100  -3.10859
   D50       -1.07919   0.00000   0.00061   0.00050   0.00112  -1.07808
   D51        1.58165   0.00001   0.00780   0.00498   0.01278   1.59443
   D52       -1.47794   0.00000   0.00804   0.00470   0.01274  -1.46520
   D53       -0.53533   0.00001   0.00797   0.00503   0.01300  -0.52233
   D54        2.68826   0.00000   0.00820   0.00476   0.01296   2.70122
   D55       -2.56071   0.00002   0.00797   0.00509   0.01306  -2.54765
   D56        0.66288   0.00000   0.00820   0.00482   0.01302   0.67590
   D57       -3.06960   0.00000   0.00029  -0.00013   0.00017  -3.06943
   D58        0.05146  -0.00001   0.00036  -0.00018   0.00019   0.05165
   D59        0.00127   0.00001   0.00009   0.00011   0.00021   0.00148
   D60        3.12233   0.00000   0.00016   0.00006   0.00022   3.12256
   D61        3.07815   0.00000  -0.00021   0.00002  -0.00019   3.07796
   D62       -0.06499   0.00001  -0.00024   0.00019  -0.00005  -0.06504
   D63        0.00002  -0.00001  -0.00003  -0.00019  -0.00022  -0.00020
   D64        3.14007   0.00000  -0.00006  -0.00002  -0.00008   3.13999
   D65       -0.00211   0.00000  -0.00012   0.00001  -0.00012  -0.00223
   D66        3.08677   0.00000  -0.00087  -0.00014  -0.00101   3.08576
   D67       -3.12464   0.00000  -0.00019   0.00005  -0.00014  -3.12478
   D68       -0.03577   0.00001  -0.00093  -0.00009  -0.00102  -0.03679
   D69       -0.00136   0.00001  -0.00005   0.00020   0.00015  -0.00121
   D70        3.14042   0.00001  -0.00019   0.00012  -0.00007   3.14035
   D71       -3.14140   0.00000  -0.00002   0.00003   0.00001  -3.14139
   D72        0.00038   0.00000  -0.00016  -0.00005  -0.00021   0.00017
   D73        0.00209   0.00000   0.00011  -0.00013  -0.00002   0.00207
   D74       -3.08535  -0.00001   0.00089   0.00003   0.00092  -3.08443
   D75       -3.13969   0.00000   0.00025  -0.00004   0.00021  -3.13949
   D76        0.05605  -0.00001   0.00103   0.00011   0.00114   0.05719
   D77       -0.67167   0.00001  -0.00052   0.00054   0.00002  -0.67165
   D78       -2.64567  -0.00001   0.00000   0.00052   0.00052  -2.64515
   D79        1.20404   0.00000   0.00088   0.00141   0.00229   1.20633
   D80        2.40593   0.00001  -0.00144   0.00036  -0.00107   2.40486
   D81        0.43193   0.00000  -0.00091   0.00034  -0.00057   0.43136
   D82       -2.00154   0.00000  -0.00003   0.00123   0.00120  -2.00034
   D83       -1.06045   0.00000   0.00011  -0.00002   0.00009  -1.06036
   D84        3.09453   0.00000   0.00008   0.00002   0.00010   3.09463
   D85        1.06811   0.00000   0.00007  -0.00001   0.00006   1.06817
   D86        1.06575   0.00000   0.00012  -0.00002   0.00010   1.06585
   D87       -1.06247   0.00000   0.00010   0.00002   0.00012  -1.06235
   D88       -3.08889   0.00000   0.00009  -0.00001   0.00008  -3.08881
   D89       -3.13895   0.00000   0.00008  -0.00004   0.00004  -3.13891
   D90        1.01603   0.00000   0.00005   0.00000   0.00005   1.01608
   D91       -1.01040   0.00000   0.00004  -0.00003   0.00001  -1.01039
   D92        0.01125   0.00000  -0.00108  -0.00078  -0.00186   0.00938
   D93       -3.13070   0.00001  -0.00113  -0.00061  -0.00174  -3.13245
   D94        2.14150  -0.00001  -0.00106  -0.00080  -0.00186   2.13964
   D95       -1.00045   0.00000  -0.00110  -0.00063  -0.00174  -1.00219
   D96       -2.11932  -0.00001  -0.00107  -0.00081  -0.00188  -2.12119
   D97        1.02192   0.00000  -0.00112  -0.00064  -0.00176   1.02016
   D98        3.14028   0.00000  -0.00012   0.00016   0.00004   3.14031
   D99        0.00002   0.00001  -0.00018   0.00031   0.00013   0.00015
   D100      -0.00101  -0.00001  -0.00008   0.00001  -0.00007  -0.00107
   D101      -3.14127   0.00000  -0.00014   0.00016   0.00003  -3.14124
   D102      -3.14048   0.00000   0.00009  -0.00010  -0.00001  -3.14049
   D103       0.00556   0.00000   0.00015  -0.00009   0.00006   0.00562
   D104       0.00083   0.00000   0.00005   0.00003   0.00009   0.00092
   D105      -3.13631   0.00001   0.00011   0.00005   0.00015  -3.13615
   D106       0.00082   0.00000   0.00008  -0.00005   0.00003   0.00085
   D107      -3.12463   0.00000   0.00043  -0.00010   0.00034  -3.12429
   D108       3.14118   0.00000   0.00013  -0.00019  -0.00006   3.14113
   D109       0.01573  -0.00001   0.00049  -0.00024   0.00025   0.01598
   D110      -0.00035   0.00000  -0.00001  -0.00006  -0.00007  -0.00042
   D111      -3.13333   0.00000  -0.00002   0.00003   0.00002  -3.13331
   D112       3.13680   0.00000  -0.00006  -0.00008  -0.00014   3.13666
   D113       0.00382   0.00000  -0.00007   0.00002  -0.00005   0.00376
   D114      -0.00028   0.00000  -0.00004   0.00007   0.00002  -0.00026
   D115       3.12423   0.00000  -0.00040   0.00013  -0.00028   3.12396
   D116       3.13256  -0.00001  -0.00003  -0.00003  -0.00006   3.13249
   D117      -0.02611   0.00000  -0.00039   0.00003  -0.00036  -0.02647
   D118      -1.05724   0.00002   0.00027   0.00055   0.00082  -1.05642
   D119       0.93027   0.00001  -0.00053  -0.00001  -0.00054   0.92973
   D120      -3.07268   0.00000   0.00026  -0.00017   0.00009  -3.07260
   D121       2.10426   0.00001   0.00070   0.00048   0.00118   2.10544
   D122      -2.19142   0.00000  -0.00010  -0.00007  -0.00017  -2.19159
   D123       0.08882  -0.00001   0.00069  -0.00023   0.00045   0.08927
   D124      -0.49598  -0.00001   0.00113  -0.00002   0.00112  -0.49486
   D125      -2.47700   0.00000   0.00111   0.00018   0.00129  -2.47571
   D126       1.58428   0.00002   0.00060   0.00041   0.00101   1.58529
   D127       2.75421  -0.00001   0.00017  -0.00082  -0.00065   2.75356
   D128       0.77319   0.00000   0.00015  -0.00062  -0.00048   0.77271
   D129      -1.44872   0.00002  -0.00037  -0.00039  -0.00076  -1.44948
         Item               Value     Threshold  Converged?
 Maximum Force            0.000038     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.043065     0.001800     NO 
 RMS     Displacement     0.006761     0.001200     NO 
 Predicted change in Energy=-2.439560D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.248745   -3.160068    1.614658
      3          6           0       -2.005340   -2.654536    0.939221
      4          6           0       -1.802970   -1.633334    0.028150
      5          7           0       -0.721740   -3.145522    1.222119
      6          6           0        0.205933   -2.438553    0.510167
      7          7           0       -0.419442   -1.494148   -0.233006
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.180504    4.352092    1.159204
     10          6           0       -1.177740    3.518309    0.411542
     11          6           0       -1.243313    2.228229   -0.080912
     12          7           0        0.137151    3.936608    0.150343
     13          6           0        0.823174    2.934844   -0.471529
     14          7           0        0.006635    1.863326   -0.630688
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.706220   -0.016034    0.998839
     17          6           0        4.576620   -0.111737    0.008494
     18          6           0        3.207079    0.025851    0.154283
     19          7           0        4.770583   -0.383810   -1.354665
     20          6           0        3.561814   -0.405652   -1.993940
     21          7           0        2.574989   -0.158141   -1.101659
     22          1           0       -4.311513   -3.028559    3.516867
     23          1           0       -3.415756   -1.552906    3.109702
     24          1           0       -2.553134   -2.987814    3.706728
     25          1           0       -4.117607   -2.834487    1.032417
     26          1           0       -3.261561   -4.258411    1.605141
     27          1           0       -2.544338   -1.004100   -0.438492
     28          1           0       -0.516342   -3.912189    1.853741
     29          1           0        1.268894   -2.613312    0.545006
     30          1           0       -2.196246    3.169103    3.015090
     31          1           0       -2.801352    4.826237    3.197930
     32          1           0       -1.060781    4.536070    3.054967
     33          1           0       -3.187078    4.047180    0.852427
     34          1           0       -2.076342    5.407740    0.874944
     35          1           0       -2.080263    1.549700   -0.060710
     36          1           0        0.516589    4.847157    0.388030
     37          1           0        1.853313    2.998656   -0.782442
     38          1           0        4.693633    1.236703    2.493054
     39          1           0        4.568819   -0.513935    2.811193
     40          1           0        6.087277    0.340541    3.108711
     41          1           0        6.275864   -0.956644    0.989858
     42          1           0        6.403989    0.770714    0.677069
     43          1           0        2.648443    0.239829    1.051155
     44          1           0        5.669284   -0.544038   -1.797623
     45          1           0        3.429214   -0.600173   -3.046034
     46          8           0       -0.564683   -0.403938   -3.288639
     47          1           0       -0.921211   -1.282678   -3.531530
     48          1           0       -0.674460    0.236532   -4.019569
     49         42           0        0.493123   -0.021444   -1.431375
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554192   0.000000
     3  C    2.542931   1.502609   0.000000
     4  C    3.580306   2.634045   1.383423   0.000000
     5  N    3.282140   2.557353   1.403114   2.209375   0.000000
     6  C    4.417664   3.698011   2.262845   2.217298   1.366478
     7  N    4.590210   3.767506   2.288163   1.414823   2.221669
     8  C    6.996060   7.544645   7.085584   6.428709   7.617176
     9  C    7.357005   7.601390   7.012269   6.103043   7.638467
    10  C    7.070501   7.094876   6.250390   5.203588   6.728419
    11  C    6.190916   5.994202   5.046063   3.903431   5.554019
    12  N    8.019807   7.998207   6.975369   5.899428   7.214081
    13  C    7.839358   7.621066   6.421205   5.292878   6.498158
    14  N    6.751997   6.393244   5.188809   3.991913   5.389990
    15  C    9.117421   9.183473   7.946610   7.672630   6.970371
    16  C    9.689054   9.510814   8.150669   7.742469   7.152778
    17  C    8.900378   8.550347   7.117182   6.558568   6.224899
    18  C    7.689654   7.345777   5.913537   5.279147   5.160766
    19  N    9.552863   8.990779   7.505415   6.832649   6.665770
    20  C    8.886994   8.184894   6.682373   5.863186   6.016541
    21  N    7.691790   7.092660   5.601482   4.755963   5.019245
    22  H    1.095044   2.182927   3.478878   4.517808   4.262161
    23  H    1.096201   2.201368   2.813157   3.479010   3.654739
    24  H    1.097304   2.211403   2.840818   3.991153   3.090656
    25  H    2.179042   1.095413   2.121966   2.794435   3.415354
    26  H    2.184269   1.098458   2.143351   3.391963   2.799270
    27  H    3.969736   3.059381   2.216427   1.078571   3.265759
    28  H    3.363933   2.844095   2.152941   3.190827   1.014353
    29  H    5.296955   4.674629   3.298138   3.265555   2.168953
    30  H    5.937604   6.567143   6.185503   5.669204   6.727808
    31  H    7.498051   8.154016   7.854767   7.264319   8.472164
    32  H    7.550594   8.129712   7.554693   6.911874   7.904501
    33  H    7.057594   7.247705   6.805662   5.904526   7.612459
    34  H    8.452900   8.679230   8.062845   7.097077   8.666820
    35  H    5.400004   5.133626   4.322161   3.196324   5.053350
    36  H    8.866786   8.932973   7.933432   6.892505   8.130934
    37  H    8.614187   8.349070   7.057755   5.956576   6.957018
    38  H    8.982376   9.120557   7.901417   7.517893   7.081345
    39  H    8.238655   8.339546   7.162822   7.042590   6.118858
    40  H    9.931879  10.082051   8.897619   8.697242   7.878742
    41  H   10.026438   9.796103   8.453623   8.163967   7.335639
    42  H   10.641965  10.464483   9.083936   8.576405   8.149234
    43  H    6.988029   6.830349   5.481567   4.936634   4.779955
    44  H   10.494933   9.900430   8.416909   7.768821   7.532048
    45  H    9.385856   8.536407   7.045356   6.155792   6.475057
    46  O    7.313879   6.232396   5.001548   3.747780   5.280899
    47  H    7.182497   5.951912   4.800515   3.683990   5.109517
    48  H    8.124590   7.064584   5.892293   4.599344   6.238255
    49  Mo   6.499865   5.755941   4.335346   3.162348   4.275137
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354733   0.000000
     8  C    7.352059   6.616059   0.000000
     9  C    7.226977   6.262437   1.553945   0.000000
    10  C    6.116247   5.110302   2.543672   1.503240   0.000000
    11  C    4.922249   3.815493   3.507544   2.631922   1.382432
    12  N    6.385677   5.472647   3.368116   2.561631   1.404328
    13  C    5.497099   4.606187   4.462866   3.699996   2.263604
    14  N    4.455046   3.407687   4.561909   3.765800   2.286472
    15  C    6.025113   6.491890   8.270319   8.548678   7.456651
    16  C    6.029971   6.420748   8.991111   9.017021   7.760502
    17  C    4.976811   5.189415   8.352933   8.179770   6.815595
    18  C    3.899592   3.951209   7.181474   6.982284   5.611602
    19  N    5.341872   5.424697   9.165203   8.778720   7.329977
    20  C    4.654586   4.487328   8.647389   8.096460   6.606601
    21  N    3.662060   3.392063   7.408022   6.933139   5.467086
    22  H    5.458542   5.618201   7.627166   8.035782   7.894622
    23  H    4.545172   4.489437   5.936099   6.340291   6.164901
    24  H    4.258186   4.722837   7.283974   7.778365   7.421563
    25  H    4.372929   4.132097   7.528485   7.444150   7.027540
    26  H    4.066247   4.370076   8.623584   8.689551   8.139063
    27  H    3.243701   2.190331   6.105217   5.601232   4.800242
    28  H    2.120962   3.195438   8.306788   8.458733   7.598006
    29  H    1.077794   2.169865   7.884957   7.796951   6.603076
    30  H    6.594764   5.954248   1.096259   2.200914   2.817403
    31  H    8.309332   7.575756   1.095179   2.183270   3.480050
    32  H    7.531662   6.898233   1.097064   2.209422   2.834998
    33  H    7.327646   6.288425   2.178059   1.095570   2.124035
    34  H    8.179618   7.183935   2.184556   1.098201   2.142937
    35  H    4.632359   3.471746   3.833466   3.058045   2.216527
    36  H    7.293352   6.440030   3.510420   2.848528   2.153402
    37  H    5.826486   5.064838   5.366603   4.676907   3.298927
    38  H    6.130155   6.405661   7.368692   7.664110   6.634112
    39  H    5.294681   5.925430   8.128328   8.482962   7.418911
    40  H    7.004712   7.541257   9.015440   9.394111   8.375762
    41  H    6.266595   6.827257   9.942800   9.986067   8.712971
    42  H    6.981629   7.246865   9.344298   9.314089   8.068606
    43  H    3.665003   3.750689   6.364680   6.343589   5.079095
    44  H    6.226016   6.357933  10.116667   9.712573   8.262251
    45  H    5.139625   4.850203   9.280401   8.583583   7.081013
    46  O    4.377720   3.247544   7.703275   6.709248   5.426896
    47  H    4.352219   3.343165   8.382017   7.439048   6.217966
    48  H    5.333824   4.171133   7.925842   6.784225   5.536976
    49  Mo   3.113596   2.106590   6.435313   5.743449   4.326428
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208556   0.000000
    13  C    2.218615   1.364142   0.000000
    14  N    1.413428   2.219356   1.356546   0.000000
    15  C    7.210375   6.670727   5.906912   6.257628   0.000000
    16  C    7.382315   6.881704   5.891842   6.218732   1.543159
    17  C    6.273361   6.009834   4.858028   5.019382   2.542804
    18  C    4.971094   4.971769   3.812727   3.772975   3.057240
    19  N    6.679232   6.511509   5.232154   5.316857   3.874688
    20  C    5.803985   5.931398   4.580043   4.432382   4.781297
    21  N    4.616938   4.927223   3.610052   3.302209   4.442298
    22  H    7.070480   8.923993   8.822386   7.731699  10.153254
    23  H    5.403379   7.177445   7.136781   6.113422   8.860181
    24  H    6.577914   8.236087   7.995947   6.992794   8.533227
    25  H    5.927239   8.045418   7.743278   6.468751   9.948871
    26  H    6.999470   8.990328   8.528805   7.290795   9.660816
    27  H    3.502639   5.652230   5.182326   3.842725   8.384212
    28  H    6.478897   8.058054   7.354118   6.308920   7.133751
    29  H    5.490308   6.658683   5.658096   4.797484   5.254136
    30  H    3.373211   3.773669   4.618256   4.455270   7.986506
    31  H    4.464072   4.325971   5.493586   5.596601   9.257534
    32  H    3.897844   3.198630   4.306900   4.676215   7.617945
    33  H    2.820980   3.399360   4.367181   4.143507   9.353678
    34  H    3.422994   2.754783   4.041708   4.378195   9.059075
    35  H    1.077634   3.264782   3.243045   2.185951   7.825256
    36  H    3.189976   1.014676   2.118910   3.193914   6.873100
    37  H    3.267230   2.166807   1.077927   2.173067   5.397016
    38  H    6.546430   5.791313   5.162644   5.667308   1.097063
    39  H    7.047312   6.821079   6.058069   6.189623   1.097011
    40  H    8.214292   7.555636   6.874541   7.299054   1.094400
    41  H    8.235775   7.895093   6.856469   7.062693   2.172306
    42  H    7.821772   7.040851   6.094935   6.620436   2.172444
    43  H    4.514540   4.558971   3.593505   3.527533   2.926579
    44  H    7.643072   7.380734   6.111131   6.262805   4.335138
    45  H    6.214846   6.452665   5.090762   4.859709   5.835370
    46  O    4.204563   5.582070   4.583635   3.539999   8.171397
    47  H    4.933252   6.474354   5.494904   4.378713   8.708697
    48  H    4.450110   5.633600   4.702380   3.820323   8.745978
    49  Mo   3.146425   4.277233   3.125679   2.104787   6.119562
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505303   0.000000
    18  C    2.638320   1.384134   0.000000
    19  N    2.559229   1.403513   2.211174   0.000000
    20  C    3.702297   2.264058   2.219660   1.367580   0.000000
    21  N    3.773181   2.289350   1.418020   2.221615   1.353237
    22  H   10.759682   9.990768   8.784397  10.640066   9.961823
    23  H    9.488317   8.693247   7.422191   9.397527   8.720655
    24  H    9.185917   8.531246   7.408246   9.275525   8.749729
    25  H   10.220195   9.167954   7.912249   9.523860   8.604161
    26  H    9.939138   9.010065   7.893237   9.396186   8.622967
    27  H    8.432906   7.190560   5.872902   7.398122   6.329506
    28  H    7.391290   6.617147   5.679805   7.120035   6.613003
    29  H    5.161558   4.181719   3.297637   4.565223   4.071546
    30  H    8.755532   8.104026   6.874604   8.958496   8.427604
    31  H   10.033063   9.433481   8.270957  10.256944   9.737456
    32  H    8.410803   7.916021   6.853515   8.812200   8.442775
    33  H    9.778645   8.847814   7.585759   9.371729   8.571876
    34  H    9.486883   8.687766   7.576188   9.240866   8.591555
    35  H    8.012707   6.861432   5.506752   7.235114   6.276449
    36  H    7.138345   6.420166   5.526153   6.963940   6.522206
    37  H    5.206363   4.209101   3.398192   4.503219   3.997001
    38  H    2.197125   2.829314   3.024212   4.175754   4.910342
    39  H    2.196865   2.831421   3.033954   4.172770   4.910711
    40  H    2.173456   3.478216   4.138021   4.709574   5.742109
    41  H    1.099692   2.136439   3.328802   2.844432   4.070959
    42  H    1.099723   2.136584   3.323907   2.851119   4.073829
    43  H    3.068909   2.220047   1.078072   3.268084   3.243993
    44  H    2.846111   2.154729   3.193299   1.014666   2.121113
    45  H    4.678352   3.299281   3.268528   2.169520   1.078111
    46  O    7.606389   6.114693   5.124902   5.675009   4.324838
    47  H    8.127206   6.642968   5.686848   6.159808   4.819841
    48  H    8.121655   6.627249   5.703663   6.093852   4.739366
    49  Mo   5.751725   4.330857   3.143581   4.293467   3.143399
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.774623   0.000000
    23  H    7.454526   1.773617   0.000000
    24  H    7.577947   1.769069   1.777504   0.000000
    25  H    7.517177   2.499551   2.539717   3.102101   0.000000
    26  H    7.629174   2.503924   3.099554   2.555964   1.757380
    27  H    5.230960   4.781863   3.694623   4.595438   2.826494
    28  H    5.690659   4.236758   3.943382   2.904574   3.847743
    29  H    3.231912   6.336035   5.445005   4.974398   5.413029
    30  H    7.126209   6.567888   4.877861   6.205914   6.608004
    31  H    8.499149   8.005006   6.409270   7.834532   8.068994
    32  H    7.247895   8.246468   6.528747   7.698100   8.231647
    33  H    7.396255   7.643931   6.042230   7.618403   6.946627
    34  H    7.518036   9.118491   7.432278   8.873086   8.492695
    35  H    5.066721   6.223985   4.632625   5.916606   4.956490
    36  H    5.613305   9.753312   7.989471   9.045647   8.994369
    37  H    3.253933   9.634130   7.976753   8.683735   8.542316
    38  H    4.399569  10.016652   8.597928   8.475564   9.815600
    39  H    4.405946   9.256436   8.057419   7.592382   9.165315
    40  H    5.505640  10.938567   9.689828   9.278592  10.887215
    41  H    4.325336  11.080215   9.938650   9.458237  10.561835
    42  H    4.322949  11.718401  10.379996  10.175236  11.127791
    43  H    2.190521   8.074843   6.650265   6.672792   7.431770
    44  H    3.194987  11.577260  10.374854  10.192059  10.442151
    45  H    2.169259  10.434922   9.254966   9.332155   8.864560
    46  O    3.834167   8.200139   7.098416   7.717870   6.099374
    47  H    4.403666   8.013873   7.099418   7.613346   5.784001
    48  H    4.385075   8.982586   7.844954   8.580297   6.841709
    49  Mo   2.112241   7.524120   6.184343   6.669269   5.936524
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.909141   0.000000
    28  H    2.778111   4.221858   0.000000
    29  H    4.935104   4.254124   2.566503   0.000000
    30  H    7.634842   5.428076   7.369906   7.179474   0.000000
    31  H    9.234695   6.876223   9.131714   8.885483   1.773605
    32  H    9.180867   6.715555   8.550581   7.927229   1.777490
    33  H    8.339962   5.253096   8.455000   8.019498   2.535720
    34  H    9.765879   6.561693   9.500143   8.696939   3.099370
    35  H    6.156677   2.622971   5.995265   5.377213   3.477997
    36  H    9.933133   6.655045   8.940995   7.499947   4.132406
    37  H    9.193884   5.956483   7.766886   5.796366   5.554208
    38  H    9.709262   8.124247   7.352799   5.508752   7.174756
    39  H    8.763019   7.835669   6.190614   4.520231   7.705352
    40  H   10.526720   9.428440   7.954146   6.206017   8.753644
    41  H   10.111514   8.935233   7.457587   5.292655   9.638465
    42  H   10.935094   9.190593   8.438313   6.151283   9.229445
    43  H    7.447765   5.543589   5.281975   3.209323   5.992387
    44  H   10.253553   8.338013   7.933402   5.397521   9.940632
    45  H    8.932110   6.530372   7.109477   4.649224   9.087930
    46  O    6.788165   3.521728   6.225290   4.789590   7.427356
    47  H    6.381035   3.504145   6.006613   4.815111   8.018871
    48  H    7.650814   4.226077   7.192542   5.721327   7.771888
    49  Mo   6.424171   3.343292   5.191234   3.350476   6.097815
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770374   0.000000
    33  H    2.501419   3.100215   0.000000
    34  H    2.502009   2.558060   1.756520   0.000000
    35  H    4.677007   4.434545   2.880324   3.969879   0.000000
    36  H    4.347954   3.114068   3.817431   2.697153   4.221165
    37  H    6.391347   5.057795   5.401642   4.898245   4.253633
    38  H    8.340048   6.656940   8.526198   8.114703   7.246057
    39  H    9.109688   7.566661   9.208391   9.108977   7.531049
    40  H    9.956764   8.288551  10.239318   9.864629   8.843981
    41  H   10.986953   9.394729  10.705345  10.501331   8.786940
    42  H   10.370164   8.692243  10.136792   9.667326   8.551823
    43  H    7.439358   6.019243   6.970561   7.004424   5.031169
    44  H   11.204778   9.728766  10.321685  10.127240   8.213165
    45  H   10.356301   9.152227   8.976146   9.043243   6.624836
    46  O    8.627456   8.055503   6.621014   7.307266   4.066105
    47  H    9.281131   8.789724   7.263650   8.094012   4.627349
    48  H    8.813703   8.287601   6.676125   7.256923   4.401507
    49  Mo   7.468871   6.581247   5.942502   6.434073   3.312028
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563941   0.000000
    38  H    5.908824   4.679827   0.000000
    39  H    7.143779   5.711960   1.783683   0.000000
    40  H    7.664480   6.335070   1.767592   1.767586   0.000000
    41  H    8.198509   6.192286   3.094159   2.535203   2.491544
    42  H    7.166757   5.272813   2.537768   3.093972   2.489627
    43  H    5.119766   3.406675   2.693629   2.711778   4.008648
    44  H    7.771249   5.304988   4.746876   4.738471   5.002930
    45  H    7.067502   4.534190   5.971128   5.967684   6.769870
    46  O    6.500849   4.868816   7.985585   7.973261   9.258990
    47  H    7.416542   5.795281   8.612164   8.423867   9.790125
    48  H    6.488713   4.949541   8.498884   8.643754   9.825695
    49  Mo   5.197505   3.375238   5.884587   5.903662   7.213735
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760119   0.000000
    43  H    3.820143   3.811287   0.000000
    44  H    2.882400   2.896975   4.225572   0.000000
    45  H    4.951658   4.958842   4.254664   2.565072   0.000000
    46  O    8.087281   8.103644   5.438053   6.411326   4.006067
    47  H    8.505712   8.694095   6.005119   6.854680   4.430318
    48  H    8.650146   8.511651   6.062502   6.766788   4.299765
    49  Mo   6.338538   6.325455   3.297972   5.215350   3.400394
                   46         47         48         49
    46  O    0.000000
    47  H    0.978924   0.000000
    48  H    0.978014   1.614641   0.000000
    49  Mo   2.171333   2.828728   2.851062   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.629608   -2.520370    2.228543
      2          6           0       -4.205197   -3.084736    0.844029
      3          6           0       -2.817800   -2.663243    0.449939
      4          6           0       -2.364113   -1.682903   -0.414329
      5          7           0       -1.656835   -3.207965    1.019296
      6          6           0       -0.557799   -2.570903    0.515776
      7          7           0       -0.951474   -1.620851   -0.366109
      8          6           0       -2.864163    4.246057    2.019944
      9          6           0       -2.648769    4.346903    0.484308
     10          6           0       -1.554061    3.441030   -0.006340
     11          6           0       -1.581239    2.140735   -0.474969
     12          7           0       -0.192812    3.785110    0.021039
     13          6           0        0.556462    2.731256   -0.413545
     14          7           0       -0.263253    1.696989   -0.727515
     15          6           0        4.060255   -0.044941    3.447514
     16          6           0        4.826472   -0.409583    2.158604
     17          6           0        3.938347   -0.480727    0.945299
     18          6           0        2.579986   -0.270859    0.782090
     19          7           0        4.411498   -0.805417   -0.335542
     20          6           0        3.373270   -0.787707   -1.225510
     21          7           0        2.229874   -0.463264   -0.578492
     22          1           0       -5.650722   -2.840119    2.461370
     23          1           0       -4.607130   -1.424407    2.232474
     24          1           0       -3.977441   -2.880529    3.034173
     25          1           0       -4.905632   -2.735233    0.077760
     26          1           0       -4.276403   -4.180838    0.854088
     27          1           0       -2.948932   -1.032906   -1.045840
     28          1           0       -1.637897   -3.963333    1.696033
     29          1           0        0.460229   -2.796924    0.788125
     30          1           0       -3.137072    3.225942    2.314343
     31          1           0       -3.674853    4.916014    2.325485
     32          1           0       -1.964167    4.535536    2.576503
     33          1           0       -3.578727    4.082619   -0.031062
     34          1           0       -2.426453    5.386488    0.208837
     35          1           0       -2.438456    1.505506   -0.626490
     36          1           0        0.175001    4.682853    0.318256
     37          1           0        1.631642    2.733991   -0.490399
     38          1           0        3.581482    0.938813    3.366573
     39          1           0        3.293131   -0.792450    3.684544
     40          1           0        4.754139   -0.005220    4.292889
     41          1           0        5.331212   -1.377075    2.294691
     42          1           0        5.620325    0.330956    1.983137
     43          1           0        1.850793   -0.000964    1.528866
     44          1           0        5.375239   -1.024030   -0.565668
     45          1           0        3.464337   -1.008875   -2.276755
     46          8           0       -0.361698   -0.622795   -3.399687
     47          1           0       -0.704292   -1.490086   -3.697558
     48          1           0       -0.272682   -0.001310   -4.149584
     49         42           0        0.282040   -0.234151   -1.362718
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1884087      0.1490110      0.1179971
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.9456723070 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51054.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.67D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000473    0.000186   -0.001304 Ang=   0.16 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587061     A.U. after   14 cycles
            NFock= 14  Conv=0.58D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51054.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000017453    0.000017646    0.000005915
      3        6           0.000042354   -0.000028670   -0.000004656
      4        6          -0.000037792    0.000037871    0.000020578
      5        7          -0.000025346   -0.000020504   -0.000036688
      6        6          -0.000036864   -0.000011304   -0.000003256
      7        7           0.000039410    0.000030444    0.000017038
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001405   -0.000004879    0.000011611
     10        6           0.000025371   -0.000000398    0.000021966
     11        6          -0.000017760    0.000017846   -0.000025339
     12        7          -0.000013008   -0.000000547   -0.000011263
     13        6          -0.000021585    0.000005701   -0.000033076
     14        7           0.000011922    0.000008127    0.000041732
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000003772    0.000000122    0.000002410
     17        6           0.000042856    0.000021251   -0.000023162
     18        6          -0.000040382   -0.000055824   -0.000002820
     19        7          -0.000012913   -0.000001268   -0.000001223
     20        6           0.000004354    0.000007086    0.000007371
     21        7           0.000003586    0.000076462   -0.000008617
     22        1          -0.000002806    0.000000650    0.000002681
     23        1          -0.000000453   -0.000001805    0.000003676
     24        1           0.000001392   -0.000000402   -0.000002844
     25        1          -0.000001179   -0.000016713   -0.000007906
     26        1           0.000001414    0.000000087    0.000013478
     27        1           0.000003018   -0.000012462   -0.000001349
     28        1           0.000000764    0.000001084    0.000001940
     29        1           0.000001044    0.000014600    0.000012741
     30        1           0.000006209    0.000001441    0.000001866
     31        1           0.000009677   -0.000003499   -0.000006518
     32        1           0.000010711    0.000002491    0.000003286
     33        1           0.000001788   -0.000005426    0.000001944
     34        1           0.000000825    0.000003226   -0.000004820
     35        1           0.000009139    0.000002459    0.000013267
     36        1           0.000001750   -0.000000188    0.000005854
     37        1           0.000003853   -0.000006204    0.000017408
     38        1          -0.000004395    0.000008308    0.000001117
     39        1          -0.000004657   -0.000001141   -0.000004488
     40        1          -0.000011177    0.000003176   -0.000002549
     41        1          -0.000003461    0.000003242    0.000002157
     42        1           0.000002614   -0.000006711    0.000004152
     43        1          -0.000002460    0.000020664   -0.000009163
     44        1           0.000002171    0.000000863    0.000004628
     45        1           0.000002978   -0.000007450    0.000002081
     46        8          -0.000029902    0.000021473   -0.000032625
     47        1          -0.000005235    0.000002150   -0.000018851
     48        1          -0.000001173   -0.000025914    0.000001216
     49       42           0.000065523   -0.000109110    0.000020530
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000109110 RMS     0.000019646

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000061083 RMS     0.000012111
 Search for a local minimum.
 Step number  36 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
 DE=  5.11D-08 DEPred=-2.44D-07 R=-2.09D-01
 Trust test=-2.09D-01 RLast= 3.32D-02 DXMaxT set to 2.27D-01
 ITU= -1 -1 -1  0  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00017   0.00112   0.00117   0.00231   0.00231
     Eigenvalues ---    0.00236   0.00268   0.00345   0.00431   0.00538
     Eigenvalues ---    0.00779   0.01086   0.01290   0.01419   0.01452
     Eigenvalues ---    0.01478   0.01566   0.01822   0.01847   0.01880
     Eigenvalues ---    0.01939   0.01991   0.02064   0.02144   0.02234
     Eigenvalues ---    0.02299   0.02466   0.02626   0.02806   0.03893
     Eigenvalues ---    0.04012   0.04060   0.04159   0.04338   0.04513
     Eigenvalues ---    0.04923   0.05123   0.05322   0.05329   0.05346
     Eigenvalues ---    0.05369   0.05398   0.05471   0.05558   0.05566
     Eigenvalues ---    0.05597   0.09409   0.09431   0.09469   0.10035
     Eigenvalues ---    0.11899   0.12243   0.12855   0.12927   0.13000
     Eigenvalues ---    0.14501   0.14601   0.15289   0.15804   0.15930
     Eigenvalues ---    0.15975   0.15984   0.15989   0.15996   0.15999
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16004   0.16008
     Eigenvalues ---    0.16015   0.16025   0.16038   0.16055   0.16090
     Eigenvalues ---    0.16129   0.16465   0.17396   0.20112   0.21659
     Eigenvalues ---    0.22140   0.22872   0.22976   0.23249   0.23462
     Eigenvalues ---    0.24057   0.24338   0.24696   0.24935   0.25803
     Eigenvalues ---    0.27346   0.27494   0.28031   0.28315   0.32094
     Eigenvalues ---    0.32251   0.33239   0.33722   0.33765   0.33792
     Eigenvalues ---    0.33832   0.33838   0.33974   0.34039   0.34053
     Eigenvalues ---    0.34096   0.34111   0.34207   0.34240   0.34260
     Eigenvalues ---    0.34369   0.34809   0.35798   0.36136   0.36207
     Eigenvalues ---    0.36335   0.36390   0.36437   0.38963   0.39644
     Eigenvalues ---    0.40722   0.42768   0.42990   0.43270   0.45394
     Eigenvalues ---    0.45431   0.45568   0.45577   0.45622   0.46436
     Eigenvalues ---    0.49607   0.50131   0.51363   0.53079   0.54282
     Eigenvalues ---    0.54809   0.54851   0.589001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-8.51348266D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.77752   -0.21644   -1.32087    0.56919    0.19060
 Iteration  1 RMS(Cart)=  0.00807015 RMS(Int)=  0.00003090
 Iteration  2 RMS(Cart)=  0.00004928 RMS(Int)=  0.00000100
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000100
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00001   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00004   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291  -0.00002   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00002   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00002   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93700   0.00000  -0.00001   0.00002   0.00001   2.93701
    R2        2.06933   0.00000   0.00000   0.00000  -0.00001   2.06933
    R3        2.07152   0.00000   0.00001   0.00001   0.00001   2.07153
    R4        2.07360   0.00000   0.00000  -0.00001  -0.00001   2.07359
    R5        2.83952   0.00000   0.00000   0.00001   0.00002   2.83953
    R6        2.07003   0.00000   0.00001   0.00000   0.00000   2.07003
    R7        2.07579   0.00000   0.00000  -0.00001  -0.00001   2.07578
    R8        2.61429   0.00000  -0.00002   0.00001  -0.00001   2.61428
    R9        2.65150  -0.00003   0.00003  -0.00002   0.00001   2.65151
   R10        2.67363   0.00003   0.00001  -0.00001   0.00000   2.67363
   R11        2.03820  -0.00001   0.00000   0.00000   0.00000   2.03820
   R12        2.58227   0.00000  -0.00003   0.00002   0.00000   2.58226
   R13        1.91685   0.00000   0.00000   0.00000   0.00000   1.91685
   R14        2.56007  -0.00001   0.00006   0.00001   0.00007   2.56014
   R15        2.03674   0.00000   0.00000   0.00000   0.00000   2.03674
   R16        3.98088   0.00000  -0.00002   0.00005   0.00003   3.98091
   R17        2.93653   0.00000   0.00000  -0.00003  -0.00003   2.93650
   R18        2.07163   0.00000  -0.00001   0.00000  -0.00001   2.07162
   R19        2.06959  -0.00001  -0.00001  -0.00001  -0.00001   2.06958
   R20        2.07315   0.00001   0.00002   0.00001   0.00004   2.07319
   R21        2.84071   0.00002  -0.00008  -0.00003  -0.00011   2.84060
   R22        2.07033   0.00000  -0.00002  -0.00001  -0.00003   2.07030
   R23        2.07530   0.00000   0.00002   0.00002   0.00003   2.07533
   R24        2.61242   0.00001  -0.00005  -0.00002  -0.00008   2.61234
   R25        2.65380  -0.00001   0.00004   0.00003   0.00007   2.65386
   R26        2.67099   0.00002   0.00008   0.00004   0.00012   2.67111
   R27        2.03643  -0.00001  -0.00002  -0.00002  -0.00004   2.03639
   R28        2.57786   0.00000  -0.00006  -0.00002  -0.00008   2.57778
   R29        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R30        2.56350  -0.00001   0.00000   0.00000   0.00000   2.56350
   R31        2.03699   0.00000   0.00000   0.00000   0.00000   2.03699
   R32        3.97747   0.00005   0.00008   0.00009   0.00017   3.97764
   R33        2.91615   0.00000  -0.00001  -0.00003  -0.00004   2.91611
   R34        2.07315   0.00001   0.00000   0.00000  -0.00001   2.07314
   R35        2.07305   0.00000   0.00001   0.00001   0.00002   2.07307
   R36        2.06812  -0.00001  -0.00001   0.00000  -0.00001   2.06811
   R37        2.84461   0.00001  -0.00005   0.00001  -0.00004   2.84457
   R38        2.07812   0.00000   0.00002   0.00001   0.00002   2.07814
   R39        2.07818   0.00000   0.00000   0.00000   0.00000   2.07817
   R40        2.61563   0.00003  -0.00001   0.00002   0.00000   2.61564
   R41        2.65225  -0.00001   0.00002  -0.00003   0.00000   2.65225
   R42        2.67967  -0.00002  -0.00008  -0.00001  -0.00009   2.67958
   R43        2.03726   0.00000   0.00000  -0.00001  -0.00001   2.03726
   R44        2.58435   0.00000  -0.00002   0.00001   0.00000   2.58435
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55725   0.00001   0.00005   0.00000   0.00005   2.55730
   R47        2.03734   0.00000   0.00000   0.00000   0.00000   2.03734
   R48        3.99156   0.00000   0.00000  -0.00005  -0.00005   3.99151
   R49        1.84990   0.00000   0.00000  -0.00001  -0.00001   1.84989
   R50        1.84818  -0.00002  -0.00002  -0.00001  -0.00003   1.84815
   R51        4.10322   0.00006  -0.00007   0.00005  -0.00002   4.10321
    A1        1.91560   0.00000   0.00000   0.00001   0.00000   1.91560
    A2        1.93975   0.00001   0.00001  -0.00002  -0.00001   1.93974
    A3        1.95255  -0.00001   0.00000  -0.00002  -0.00003   1.95253
    A4        1.88630   0.00000   0.00000   0.00000   0.00000   1.88629
    A5        1.87787   0.00000   0.00001   0.00004   0.00005   1.87792
    A6        1.88949   0.00000  -0.00001   0.00000  -0.00001   1.88948
    A7        1.96483  -0.00004  -0.00001  -0.00004  -0.00004   1.96479
    A8        1.90995   0.00001   0.00000  -0.00001  -0.00001   1.90994
    A9        1.91398   0.00001   0.00001   0.00000   0.00000   1.91398
   A10        1.89382   0.00001  -0.00001   0.00004   0.00002   1.89384
   A11        1.92001   0.00001   0.00001   0.00001   0.00003   1.92004
   A12        1.85806  -0.00001   0.00000   0.00000   0.00000   1.85807
   A13        2.29886  -0.00001  -0.00009  -0.00003  -0.00012   2.29874
   A14        2.15155   0.00000   0.00009   0.00003   0.00011   2.15166
   A15        1.83099   0.00001  -0.00001  -0.00001  -0.00001   1.83097
   A16        1.91477  -0.00001   0.00002   0.00003   0.00004   1.91481
   A17        2.23321   0.00000  -0.00003  -0.00004  -0.00006   2.23315
   A18        2.13519   0.00001   0.00001   0.00001   0.00002   2.13521
   A19        1.91237   0.00000   0.00001  -0.00001   0.00000   1.91237
   A20        2.18373   0.00000  -0.00002   0.00000  -0.00002   2.18371
   A21        2.18706   0.00000   0.00000   0.00001   0.00002   2.18708
   A22        1.91038   0.00001  -0.00001   0.00002   0.00001   1.91039
   A23        2.17585   0.00000   0.00004  -0.00001   0.00003   2.17588
   A24        2.19695  -0.00001  -0.00003  -0.00001  -0.00004   2.19691
   A25        1.85623  -0.00001  -0.00001  -0.00003  -0.00005   1.85618
   A26        2.21104  -0.00002   0.00009   0.00003   0.00012   2.21116
   A27        2.21360   0.00004  -0.00011  -0.00002  -0.00013   2.21347
   A28        1.93936   0.00001   0.00005   0.00005   0.00010   1.93946
   A29        1.91623   0.00000  -0.00001  -0.00001  -0.00002   1.91621
   A30        1.95035   0.00000   0.00004   0.00003   0.00007   1.95042
   A31        1.88603   0.00000   0.00004   0.00003   0.00007   1.88611
   A32        1.88970   0.00000  -0.00002  -0.00002  -0.00004   1.88966
   A33        1.88002   0.00000  -0.00011  -0.00008  -0.00020   1.87982
   A34        1.96533   0.00005   0.00005   0.00010   0.00015   1.96548
   A35        1.90875  -0.00001   0.00003   0.00002   0.00005   1.90880
   A36        1.91492  -0.00002   0.00004   0.00000   0.00003   1.91496
   A37        1.89573  -0.00002  -0.00027  -0.00019  -0.00046   1.89527
   A38        1.91894  -0.00002   0.00013   0.00007   0.00020   1.91915
   A39        1.85688   0.00001   0.00002  -0.00001   0.00000   1.85688
   A40        2.29580   0.00000  -0.00006  -0.00001  -0.00008   2.29572
   A41        2.15541   0.00000   0.00006   0.00004   0.00010   2.15551
   A42        1.82980  -0.00001   0.00002  -0.00002   0.00001   1.82981
   A43        1.91509   0.00001   0.00000   0.00004   0.00004   1.91513
   A44        2.23667  -0.00001  -0.00003  -0.00006  -0.00008   2.23658
   A45        2.13124   0.00000   0.00003   0.00002   0.00004   2.13129
   A46        1.91444   0.00000  -0.00003  -0.00001  -0.00004   1.91440
   A47        2.18201   0.00000   0.00004   0.00002   0.00006   2.18207
   A48        2.18673   0.00000  -0.00002  -0.00001  -0.00002   2.18671
   A49        1.90799   0.00001   0.00006   0.00004   0.00010   1.90808
   A50        2.17562  -0.00001  -0.00002  -0.00002  -0.00004   2.17558
   A51        2.19958  -0.00001  -0.00004  -0.00002  -0.00006   2.19952
   A52        1.85745  -0.00002  -0.00005  -0.00005  -0.00010   1.85735
   A53        2.19389   0.00003  -0.00015  -0.00010  -0.00025   2.19364
   A54        2.23043  -0.00001   0.00019   0.00016   0.00035   2.23077
   A55        1.94653   0.00000   0.00001  -0.00001   0.00000   1.94653
   A56        1.94622  -0.00001   0.00001   0.00000   0.00001   1.94623
   A57        1.91660   0.00001  -0.00002   0.00000  -0.00002   1.91658
   A58        1.89842   0.00000  -0.00002  -0.00001  -0.00002   1.89839
   A59        1.87669   0.00000   0.00005   0.00002   0.00006   1.87675
   A60        1.87674   0.00000  -0.00002  -0.00001  -0.00003   1.87671
   A61        1.97299  -0.00001  -0.00003   0.00002  -0.00001   1.97298
   A62        1.90967   0.00000   0.00001  -0.00002  -0.00001   1.90966
   A63        1.90983   0.00000   0.00005   0.00000   0.00005   1.90988
   A64        1.90600   0.00000  -0.00004  -0.00001  -0.00006   1.90595
   A65        1.90617   0.00001   0.00000   0.00001   0.00001   1.90618
   A66        1.85548   0.00000   0.00002   0.00000   0.00001   1.85549
   A67        2.30082  -0.00001   0.00002   0.00007   0.00009   2.30091
   A68        2.15030   0.00002  -0.00004  -0.00005  -0.00009   2.15021
   A69        1.83207  -0.00001   0.00002  -0.00002   0.00000   1.83207
   A70        1.91226   0.00001  -0.00003   0.00005   0.00002   1.91228
   A71        2.23963   0.00000   0.00007   0.00001   0.00008   2.23971
   A72        2.13129  -0.00001  -0.00003  -0.00006  -0.00009   2.13120
   A73        1.91235   0.00000   0.00001  -0.00002  -0.00001   1.91234
   A74        2.18587  -0.00001   0.00000  -0.00001   0.00000   2.18587
   A75        2.18495   0.00000  -0.00001   0.00002   0.00001   2.18496
   A76        1.91071   0.00001  -0.00006   0.00005  -0.00001   1.91070
   A77        2.17458  -0.00001  -0.00003  -0.00003  -0.00006   2.17452
   A78        2.19786   0.00000   0.00009  -0.00002   0.00007   2.19793
   A79        1.85738   0.00000   0.00007  -0.00006   0.00001   1.85738
   A80        2.17633  -0.00002   0.00058   0.00024   0.00082   2.17715
   A81        2.24934   0.00002  -0.00064  -0.00018  -0.00082   2.24851
   A82        1.94071  -0.00002   0.00003   0.00000   0.00003   1.94073
   A83        2.15052   0.00001  -0.00016   0.00002  -0.00014   2.15037
   A84        2.18779   0.00001   0.00021   0.00002   0.00023   2.18802
   A85        1.88545  -0.00002  -0.00082  -0.00065  -0.00148   1.88397
   A86        1.86808   0.00005   0.00009  -0.00001   0.00008   1.86816
   A87        1.72379  -0.00002   0.00089   0.00062   0.00152   1.72530
   A88        1.79916  -0.00002   0.00023   0.00048   0.00070   1.79986
   A89        1.95037   0.00001   0.00065   0.00061   0.00126   1.95163
   A90        2.21715   0.00000  -0.00113  -0.00114  -0.00227   2.21488
    D1        3.12435   0.00000  -0.00003   0.00003   0.00000   3.12435
    D2        1.01695   0.00000  -0.00001   0.00002   0.00001   1.01696
    D3       -1.01514   0.00000  -0.00001   0.00002   0.00001  -1.01513
    D4        1.03876   0.00000  -0.00003   0.00004   0.00001   1.03877
    D5       -1.06864   0.00000   0.00000   0.00002   0.00002  -1.06863
    D6       -3.10073   0.00000  -0.00001   0.00002   0.00002  -3.10072
    D7       -1.07564   0.00000  -0.00001   0.00006   0.00005  -1.07559
    D8        3.10014   0.00000   0.00001   0.00005   0.00006   3.10020
    D9        1.06805   0.00000   0.00001   0.00005   0.00006   1.06811
   D10       -1.76540   0.00001   0.00135   0.00177   0.00313  -1.76227
   D11        1.30176   0.00000   0.00113   0.00158   0.00272   1.30447
   D12        0.35122   0.00001   0.00134   0.00176   0.00311   0.35433
   D13       -2.86480   0.00001   0.00112   0.00157   0.00269  -2.86211
   D14        2.37747   0.00002   0.00134   0.00180   0.00314   2.38061
   D15       -0.83855   0.00001   0.00112   0.00161   0.00272  -0.83583
   D16        3.06855  -0.00001  -0.00034  -0.00021  -0.00054   3.06800
   D17       -0.06665  -0.00001  -0.00016  -0.00026  -0.00042  -0.06707
   D18       -0.00867  -0.00001  -0.00015  -0.00004  -0.00019  -0.00886
   D19        3.13932  -0.00001   0.00003  -0.00010  -0.00007   3.13926
   D20       -3.07988   0.00002   0.00024   0.00016   0.00039  -3.07949
   D21        0.06855   0.00000   0.00025   0.00020   0.00046   0.06900
   D22        0.00424   0.00001   0.00006   0.00001   0.00007   0.00430
   D23       -3.13052   0.00000   0.00008   0.00005   0.00013  -3.13039
   D24        0.01000   0.00000   0.00018   0.00006   0.00025   0.01025
   D25       -3.06223   0.00000   0.00070   0.00038   0.00108  -3.06115
   D26       -3.13756   0.00000   0.00001   0.00012   0.00013  -3.13743
   D27        0.07339   0.00000   0.00053   0.00043   0.00096   0.07435
   D28        0.00194  -0.00001   0.00005   0.00003   0.00008   0.00202
   D29        3.14104  -0.00001   0.00014   0.00006   0.00020   3.14124
   D30        3.13668   0.00000   0.00003  -0.00001   0.00002   3.13670
   D31       -0.00741   0.00000   0.00012   0.00001   0.00013  -0.00727
   D32       -0.00718   0.00001  -0.00014  -0.00006  -0.00020  -0.00737
   D33        3.06493   0.00001  -0.00065  -0.00037  -0.00102   3.06390
   D34        3.13695   0.00001  -0.00023  -0.00008  -0.00031   3.13663
   D35       -0.07414   0.00001  -0.00074  -0.00040  -0.00114  -0.07528
   D36        1.02932   0.00000  -0.00044  -0.00035  -0.00078   1.02854
   D37        2.95630  -0.00001  -0.00050  -0.00010  -0.00061   2.95570
   D38       -1.00204   0.00001  -0.00127  -0.00108  -0.00234  -1.00438
   D39       -2.02910   0.00000   0.00018   0.00003   0.00021  -2.02888
   D40       -0.10211  -0.00001   0.00011   0.00028   0.00039  -0.10172
   D41        2.22273   0.00000  -0.00065  -0.00070  -0.00135   2.22139
   D42       -1.04759   0.00000   0.00086   0.00083   0.00168  -1.04590
   D43        1.06173   0.00001   0.00057   0.00067   0.00124   1.06297
   D44        3.09224   0.00000   0.00063   0.00067   0.00130   3.09354
   D45       -3.13301   0.00000   0.00078   0.00076   0.00154  -3.13147
   D46       -1.02369   0.00000   0.00050   0.00060   0.00110  -1.02259
   D47        1.00682   0.00000   0.00055   0.00060   0.00115   1.00797
   D48        1.06528   0.00000   0.00090   0.00085   0.00175   1.06703
   D49       -3.10859   0.00000   0.00062   0.00069   0.00131  -3.10727
   D50       -1.07808   0.00000   0.00067   0.00069   0.00137  -1.07671
   D51        1.59443   0.00001   0.00746   0.00516   0.01262   1.60705
   D52       -1.46520   0.00000   0.00713   0.00499   0.01211  -1.45309
   D53       -0.52233   0.00001   0.00758   0.00520   0.01277  -0.50956
   D54        2.70122   0.00000   0.00724   0.00503   0.01226   2.71349
   D55       -2.54765   0.00001   0.00764   0.00527   0.01291  -2.53474
   D56        0.67590   0.00001   0.00730   0.00510   0.01241   0.68830
   D57       -3.06943  -0.00001  -0.00014  -0.00016  -0.00030  -3.06973
   D58        0.05165  -0.00001  -0.00023  -0.00023  -0.00046   0.05119
   D59        0.00148   0.00000   0.00015  -0.00001   0.00014   0.00162
   D60        3.12256   0.00000   0.00007  -0.00008  -0.00002   3.12254
   D61        3.07796   0.00001   0.00017   0.00020   0.00037   3.07834
   D62       -0.06504   0.00001   0.00025   0.00026   0.00051  -0.06453
   D63       -0.00020   0.00000  -0.00008   0.00007  -0.00002  -0.00021
   D64        3.13999   0.00000  -0.00001   0.00013   0.00012   3.14011
   D65       -0.00223   0.00000  -0.00016  -0.00005  -0.00022  -0.00244
   D66        3.08576   0.00001  -0.00036   0.00009  -0.00027   3.08549
   D67       -3.12478   0.00000  -0.00008   0.00002  -0.00007  -3.12484
   D68       -0.03679   0.00001  -0.00028   0.00016  -0.00012  -0.03691
   D69       -0.00121   0.00000  -0.00002  -0.00010  -0.00012  -0.00133
   D70        3.14035   0.00001   0.00005   0.00000   0.00005   3.14040
   D71       -3.14139   0.00000  -0.00009  -0.00017  -0.00026   3.14154
   D72        0.00017   0.00000  -0.00003  -0.00006  -0.00009   0.00009
   D73        0.00207   0.00000   0.00011   0.00010   0.00020   0.00228
   D74       -3.08443  -0.00001   0.00033  -0.00004   0.00029  -3.08415
   D75       -3.13949  -0.00001   0.00004  -0.00001   0.00003  -3.13946
   D76        0.05719  -0.00001   0.00026  -0.00015   0.00011   0.05731
   D77       -0.67165   0.00002   0.00030   0.00106   0.00136  -0.67029
   D78       -2.64515  -0.00002   0.00042   0.00112   0.00154  -2.64361
   D79        1.20633  -0.00001   0.00122   0.00174   0.00296   1.20929
   D80        2.40486   0.00003   0.00005   0.00123   0.00128   2.40613
   D81        0.43136  -0.00001   0.00017   0.00128   0.00145   0.43281
   D82       -2.00034   0.00000   0.00097   0.00191   0.00287  -1.99747
   D83       -1.06036   0.00000   0.00006  -0.00001   0.00005  -1.06031
   D84        3.09463   0.00000   0.00012   0.00001   0.00013   3.09476
   D85        1.06817   0.00000   0.00007   0.00002   0.00009   1.06826
   D86        1.06585  -0.00001   0.00005  -0.00002   0.00002   1.06587
   D87       -1.06235   0.00000   0.00011   0.00000   0.00011  -1.06224
   D88       -3.08881   0.00000   0.00006   0.00001   0.00007  -3.08874
   D89       -3.13891   0.00000   0.00001  -0.00003  -0.00002  -3.13893
   D90        1.01608   0.00000   0.00008  -0.00001   0.00006   1.01614
   D91       -1.01039   0.00000   0.00002   0.00001   0.00003  -1.01036
   D92        0.00938   0.00000  -0.00162  -0.00050  -0.00212   0.00726
   D93       -3.13245   0.00001  -0.00131  -0.00037  -0.00168  -3.13412
   D94        2.13964  -0.00001  -0.00166  -0.00052  -0.00218   2.13746
   D95       -1.00219   0.00000  -0.00134  -0.00039  -0.00173  -1.00393
   D96       -2.12119   0.00000  -0.00166  -0.00053  -0.00219  -2.12338
   D97        1.02016   0.00001  -0.00134  -0.00040  -0.00174   1.01842
   D98        3.14031   0.00001   0.00017   0.00009   0.00026   3.14057
   D99        0.00015   0.00001   0.00052   0.00023   0.00074   0.00089
   D100      -0.00107   0.00000  -0.00010  -0.00002  -0.00013  -0.00120
   D101      -3.14124   0.00001   0.00024   0.00011   0.00036  -3.14088
   D102      -3.14049  -0.00001  -0.00022  -0.00009  -0.00031  -3.14080
   D103       0.00562   0.00000  -0.00001  -0.00006  -0.00007   0.00555
   D104       0.00092   0.00000   0.00002   0.00001   0.00004   0.00096
   D105      -3.13615   0.00000   0.00023   0.00004   0.00028  -3.13588
   D106       0.00085   0.00000   0.00015   0.00003   0.00018   0.00103
   D107      -3.12429  -0.00001   0.00022  -0.00012   0.00010  -3.12418
   D108       3.14113   0.00000  -0.00018  -0.00010  -0.00028   3.14085
   D109       0.01598  -0.00001  -0.00010  -0.00025  -0.00035   0.01564
   D110      -0.00042   0.00000   0.00007   0.00000   0.00007  -0.00034
   D111      -3.13331   0.00001   0.00024   0.00002   0.00026  -3.13305
   D112       3.13666   0.00000  -0.00014  -0.00002  -0.00017   3.13649
   D113       0.00376   0.00000   0.00003  -0.00001   0.00002   0.00378
   D114      -0.00026   0.00000  -0.00013  -0.00002  -0.00015  -0.00041
   D115       3.12396   0.00001  -0.00019   0.00014  -0.00005   3.12390
   D116       3.13249  -0.00001  -0.00030  -0.00003  -0.00034   3.13215
   D117      -0.02647   0.00000  -0.00037   0.00012  -0.00024  -0.02672
   D118      -1.05642   0.00002   0.00117   0.00056   0.00173  -1.05469
   D119       0.92973   0.00001   0.00038   0.00003   0.00041   0.93014
   D120      -3.07260   0.00000   0.00059   0.00047   0.00106  -3.07153
   D121       2.10544   0.00001   0.00125   0.00038   0.00163   2.10707
   D122      -2.19159   0.00000   0.00046  -0.00015   0.00031  -2.19128
   D123       0.08927  -0.00001   0.00067   0.00029   0.00096   0.09023
   D124      -0.49486  -0.00003   0.00032   0.00052   0.00084  -0.49402
   D125      -2.47571   0.00000   0.00058   0.00074   0.00132  -2.47439
   D126       1.58529   0.00002   0.00061   0.00041   0.00103   1.58632
   D127       2.75356  -0.00002  -0.00068   0.00000  -0.00068   2.75288
   D128       0.77271   0.00000  -0.00042   0.00022  -0.00019   0.77252
   D129      -1.44948   0.00003  -0.00039  -0.00010  -0.00049  -1.44996
         Item               Value     Threshold  Converged?
 Maximum Force            0.000061     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.049448     0.001800     NO 
 RMS     Displacement     0.008065     0.001200     NO 
 Predicted change in Energy=-1.296412D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.246224   -3.166010    1.616984
      3          6           0       -2.003206   -2.660693    0.940656
      4          6           0       -1.801772   -1.640826    0.027894
      5          7           0       -0.719121   -3.149846    1.224557
      6          6           0        0.207912   -2.443047    0.511606
      7          7           0       -0.418345   -1.500420   -0.233147
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.192250    4.338022    1.159041
     10          6           0       -1.187109    3.507297    0.411280
     11          6           0       -1.249081    2.217176   -0.081418
     12          7           0        0.126482    3.929526    0.149675
     13          6           0        0.815153    2.929911   -0.472637
     14          7           0        0.001815    1.855933   -0.631613
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.706228   -0.016629    0.998987
     17          6           0        4.576633   -0.112867    0.008719
     18          6           0        3.206896    0.022505    0.154757
     19          7           0        4.770872   -0.383607   -1.354665
     20          6           0        3.562069   -0.406773   -1.993826
     21          7           0        2.574970   -0.161326   -1.101236
     22          1           0       -4.311134   -3.028641    3.517585
     23          1           0       -3.418119   -1.552834    3.104987
     24          1           0       -2.553004   -2.983327    3.708944
     25          1           0       -4.115203   -2.844747    1.032517
     26          1           0       -3.256711   -4.264402    1.612138
     27          1           0       -2.543783   -1.013228   -0.439927
     28          1           0       -0.513027   -3.915302    1.857423
     29          1           0        1.271045   -2.616706    0.546746
     30          1           0       -2.182892    3.170186    3.024608
     31          1           0       -2.804592    4.822233    3.197939
     32          1           0       -1.062087    4.549597    3.045772
     33          1           0       -3.197869    4.021014    0.861593
     34          1           0       -2.100077    5.392225    0.865361
     35          1           0       -2.084058    1.536259   -0.060993
     36          1           0        0.503419    4.841079    0.387485
     37          1           0        1.845001    2.996805   -0.783877
     38          1           0        4.693513    1.236656    2.492624
     39          1           0        4.568902   -0.513837    2.811575
     40          1           0        6.087287    0.340890    3.108661
     41          1           0        6.275883   -0.957250    0.990414
     42          1           0        6.403968    0.769983    0.676829
     43          1           0        2.647982    0.235237    1.051748
     44          1           0        5.669754   -0.542340   -1.797793
     45          1           0        3.429694   -0.600920   -3.046018
     46          8           0       -0.558645   -0.413240   -3.292339
     47          1           0       -0.913408   -1.292673   -3.535285
     48          1           0       -0.668087    0.226593   -4.023854
     49         42           0        0.493150   -0.027675   -1.432310
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554197   0.000000
     3  C    2.542906   1.502617   0.000000
     4  C    3.578938   2.633977   1.383416   0.000000
     5  N    3.283548   2.557442   1.403120   2.209362   0.000000
     6  C    4.418226   3.698053   2.262852   2.217288   1.366475
     7  N    4.589448   3.767503   2.288194   1.414824   2.221705
     8  C    6.996060   7.549713   7.091204   6.435670   7.621334
     9  C    7.341746   7.591513   7.004673   6.097426   7.631683
    10  C    7.058076   7.087080   6.244225   5.198843   6.722945
    11  C    6.180477   5.987640   5.040530   3.898922   5.548996
    12  N    8.009556   7.992170   6.970811   5.895916   7.210266
    13  C    7.832044   7.617188   6.418364   5.290602   6.495992
    14  N    6.745146   6.389511   5.185754   3.989386   5.387294
    15  C    9.117421   9.183167   7.946673   7.673484   6.969839
    16  C    9.688867   9.510358   8.150451   7.742810   7.152135
    17  C    8.899990   8.550163   7.117177   6.558893   6.224670
    18  C    7.688153   7.344896   5.912897   5.279159   5.159641
    19  N    9.553158   8.991456   7.506114   6.833133   6.666670
    20  C    8.886846   8.185608   6.683085   5.863533   6.017560
    21  N    7.690515   7.092471   5.601415   4.756020   5.019123
    22  H    1.095041   2.182931   3.478862   4.516733   4.263241
    23  H    1.096207   2.201371   2.813122   3.476898   3.656645
    24  H    1.097298   2.211385   2.840737   3.989585   3.092415
    25  H    2.179041   1.095415   2.121991   2.794756   3.415163
    26  H    2.184272   1.098454   2.143373   3.392614   2.798539
    27  H    3.967355   3.059212   2.216388   1.078571   3.265737
    28  H    3.366595   2.844225   2.152937   3.190812   1.014355
    29  H    5.297992   4.674705   3.298155   3.265541   2.168969
    30  H    5.941260   6.577192   6.194698   5.680791   6.732430
    31  H    7.493809   8.155151   7.856954   7.268148   8.473339
    32  H    7.563096   8.145090   7.570040   6.926476   7.919336
    33  H    7.029589   7.226773   6.788127   5.890719   7.595865
    34  H    8.436975   8.667293   8.053852   7.089016   8.660429
    35  H    5.388810   5.126165   4.315582   3.190840   5.047304
    36  H    8.856025   8.926643   7.928793   6.888999   8.127126
    37  H    8.608564   8.346555   7.056202   5.955296   6.956281
    38  H    8.982274   9.120835   7.902150   7.519543   7.081384
    39  H    8.238749   8.338901   7.162537   7.043045   6.118036
    40  H    9.931993  10.081561   8.897517   8.698021   7.877961
    41  H   10.026238   9.794985   8.452663   8.163469   7.334329
    42  H   10.641764  10.464327   9.084036   8.577137   8.148832
    43  H    6.985563   6.828590   5.480173   4.936416   4.777660
    44  H   10.495759   9.901466   8.417889   7.769396   7.533354
    45  H    9.386031   8.537632   7.046463   6.156182   6.476690
    46  O    7.316581   6.237169   5.005602   3.751837   5.283665
    47  H    7.186738   5.957961   4.805537   3.688718   5.113016
    48  H    8.126939   7.069342   5.896213   4.603168   6.240895
    49  Mo   6.498014   5.755889   4.335383   3.162455   4.275102
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354770   0.000000
     8  C    7.356301   6.621799   0.000000
     9  C    7.222386   6.258781   1.553931   0.000000
    10  C    6.112508   5.107203   2.543738   1.503183   0.000000
    11  C    4.918555   3.812304   3.512884   2.631786   1.382391
    12  N    6.383363   5.470622   3.362298   2.561680   1.404363
    13  C    5.496013   4.605074   4.459913   3.699949   2.263567
    14  N    4.453163   3.405938   4.564224   3.765784   2.286519
    15  C    6.025034   6.492711   8.270319   8.552196   7.459999
    16  C    6.029637   6.421073   8.991369   9.020784   7.764119
    17  C    4.976782   5.189760   8.353456   8.182385   6.818237
    18  C    3.898742   3.951220   7.183121   6.984486   5.613988
    19  N    5.342739   5.425222   9.165315   8.780522   7.331795
    20  C    4.655531   4.487732   8.648090   8.097273   6.607508
    21  N    3.662031   3.392150   7.409671   6.933929   5.468065
    22  H    5.458994   5.617585   7.627208   8.019983   7.882078
    23  H    4.546010   4.488266   5.936252   6.323895   6.151292
    24  H    4.258818   4.721850   7.279838   7.761076   7.407324
    25  H    4.372875   4.132298   7.537402   7.436796   7.021976
    26  H    4.065971   4.370469   8.627900   8.679867   8.131705
    27  H    3.243706   2.190343   6.113704   5.596084   4.795859
    28  H    2.120969   3.195482   8.310067   8.451324   7.592146
    29  H    1.077796   2.169877   7.888322   7.793431   6.600325
    30  H    6.598448   5.961641   1.096256   2.200971   2.816862
    31  H    8.311190   7.579082   1.095172   2.183239   3.480054
    32  H    7.545328   6.911471   1.097083   2.209477   2.835942
    33  H    7.314774   6.277774   2.178076   1.095555   2.123639
    34  H    8.175784   7.179380   2.184582   1.098219   2.143048
    35  H    4.627730   3.467804   3.843039   3.057787   2.216427
    36  H    7.291175   6.438125   3.500074   2.848683   2.153468
    37  H    5.826691   5.064689   5.361916   4.676877   3.298892
    38  H    6.130682   6.407223   7.368612   7.668810   6.638487
    39  H    5.294332   5.925902   8.128344   8.484374   7.420418
    40  H    7.004430   7.541972   9.015297   9.398341   8.379667
    41  H    6.265550   6.826772   9.943035   9.988875   8.715722
    42  H    6.981545   7.247533   9.344600   9.319785   8.073899
    43  H    3.663182   3.750443   6.367051   6.346038   5.081781
    44  H    6.227177   6.358536  10.116304   9.714520   8.264147
    45  H    5.141012   4.850644   9.281062   8.583818   7.081329
    46  O    4.379238   3.249662   7.712886   6.712522   5.429768
    47  H    4.354084   3.345498   8.392408   7.441563   6.220128
    48  H    5.335237   4.173057   7.935563   6.788912   5.541013
    49  Mo   3.113550   2.106607   6.440022   5.743326   4.326445
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208557   0.000000
    13  C    2.218582   1.364101   0.000000
    14  N    1.413489   2.219401   1.356548   0.000000
    15  C    7.212750   6.675224   5.911225   6.260236   0.000000
    16  C    7.384678   6.886728   5.896642   6.221388   1.543137
    17  C    6.275043   6.013705   4.861989   5.021470   2.542760
    18  C    4.972734   4.975318   3.816683   3.775233   3.057287
    19  N    6.680199   6.514331   5.234987   5.318106   3.874619
    20  C    5.804272   5.933072   4.581814   4.432930   4.781264
    21  N    4.617431   4.928990   3.612180   3.303182   4.442287
    22  H    7.060282   8.913548   8.815046   7.725052  10.153002
    23  H    5.391741   7.166194   7.128464   6.105556   8.862114
    24  H    6.565994   8.224085   7.987270   6.984695   8.531722
    25  H    5.922717   8.041274   7.740839   6.466495   9.949816
    26  H    6.993537   8.984724   8.525521   7.287723   9.658774
    27  H    3.498612   5.648784   5.179949   3.840429   8.385592
    28  H    6.473651   8.053987   7.351883   6.306149   7.132614
    29  H    5.487444   6.657391   5.657910   4.796246   5.253760
    30  H    3.380478   3.764976   4.612671   4.457371   7.975186
    31  H    4.467676   4.322041   5.491500   5.598243   9.258380
    32  H    3.905698   3.191326   4.304256   4.680905   7.625848
    33  H    2.817956   3.400957   4.367496   4.141885   9.351341
    34  H    3.420749   2.758489   4.043735   4.377698   9.071118
    35  H    1.077614   3.264751   3.243015   2.186016   7.826721
    36  H    3.189984   1.014674   2.118856   3.193942   6.878262
    37  H    3.267202   2.166747   1.077929   2.173041   5.402138
    38  H    6.549926   5.796441   5.167356   5.670661   1.097058
    39  H    7.048175   6.823803   6.061031   6.191094   1.097021
    40  H    8.217016   7.560760   6.879253   7.301916   1.094397
    41  H    8.237165   7.899528   6.860766   7.064623   2.172290
    42  H    7.825501   7.047512   6.100936   6.624113   2.172461
    43  H    4.516552   4.562836   3.597816   3.530235   2.926771
    44  H    7.644027   7.383636   6.113895   6.263963   4.335030
    45  H    6.214616   6.453573   5.091648   4.859613   5.835319
    46  O    4.207827   5.583591   4.584180   3.541572   8.170497
    47  H    4.935677   6.475466   5.495266   4.379801   8.707564
    48  H    4.454523   5.635726   4.703092   3.822411   8.744899
    49  Mo   3.146369   4.277449   3.126016   2.104877   6.120441
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505283   0.000000
    18  C    2.638355   1.384136   0.000000
    19  N    2.559148   1.403511   2.211176   0.000000
    20  C    3.702237   2.264046   2.219647   1.367577   0.000000
    21  N    3.773148   2.289323   1.417971   2.221625   1.353264
    22  H   10.759326   9.990310   8.782874  10.640388   9.961785
    23  H    9.489408   8.693471   7.421345   9.397614   8.719768
    24  H    9.184774   8.530119   7.405654   9.275658   8.749533
    25  H   10.220562   9.168389   7.912315   9.524609   8.604823
    26  H    9.937495   9.009300   7.891752   9.397051   8.624386
    27  H    8.433644   7.191123   5.873389   7.398469   6.329598
    28  H    7.390243   6.616711   5.678312   7.121093   6.614250
    29  H    5.160985   4.181578   3.296454   4.566276   4.072726
    30  H    8.746264   8.097234   6.869771   8.953340   8.425193
    31  H   10.034144   9.434449   8.272626  10.257418   9.738137
    32  H    8.417235   7.921959   6.861250   8.816108   8.446655
    33  H    9.777749   8.846425   7.583449   9.370875   8.570616
    34  H    9.497997   8.695880   7.583061   9.246550   8.594371
    35  H    8.013961   6.862164   5.507468   7.235298   6.276143
    36  H    7.144262   6.424650   5.530064   6.967323   6.524258
    37  H    5.212338   4.214272   3.403271   4.507073   3.999581
    38  H    2.197104   2.829250   3.024866   4.175269   4.910118
    39  H    2.196862   2.831403   3.033383   4.173165   4.910912
    40  H    2.173419   3.478162   4.138064   4.709472   5.742047
    41  H    1.099704   2.136389   3.328201   2.844911   4.071056
    42  H    1.099720   2.136574   3.324538   2.850393   4.073517
    43  H    3.069053   2.220086   1.078069   3.268096   3.243956
    44  H    2.845993   2.154726   3.193301   1.014667   2.121119
    45  H    4.678255   3.299255   3.268526   2.169484   1.078112
    46  O    7.604039   6.112143   5.123636   5.670909   4.320470
    47  H    8.124499   6.640215   5.685332   6.155691   4.815683
    48  H    8.119112   6.624498   5.702450   6.089269   4.734595
    49  Mo   5.752174   4.331126   3.144156   4.293206   3.142813
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.773450   0.000000
    23  H    7.452900   1.773618   0.000000
    24  H    7.576123   1.769094   1.777497   0.000000
    25  H    7.517451   2.499553   2.539704   3.102084   0.000000
    26  H    7.629295   2.503925   3.099557   2.555964   1.757381
    27  H    5.231128   4.779887   3.690807   4.592875   2.826998
    28  H    5.690494   4.238858   3.946799   2.908300   3.847366
    29  H    3.231865   6.336900   5.446529   4.975667   5.412915
    30  H    7.124522   6.572511   4.882537   6.202501   6.624324
    31  H    8.500498   8.000504   6.405196   7.826314   8.073992
    32  H    7.253872   8.258850   6.541717   7.707631   8.249306
    33  H    7.393939   7.615201   6.012413   7.588415   6.928881
    34  H    7.521004   9.101321   7.415322   8.856690   8.481532
    35  H    5.066601   6.213244   4.620135   5.904151   4.951216
    36  H    5.615308   9.742173   7.977807   9.033003   8.989976
    37  H    3.256896   9.628425   7.970126   8.676973   8.540905
    38  H    4.399819  10.016335   8.599698   8.473470   9.817496
    39  H    4.405692   9.256227   8.059659   7.591127   9.165799
    40  H    5.505617  10.938378   9.692210   9.277143  10.888042
    41  H    4.324957  11.079810   9.939809   9.457518  10.561207
    42  H    4.323202  11.718057  10.380983  10.173908  11.128601
    43  H    2.190419   8.072332   6.649102   6.668590   7.431510
    44  H    3.195004  11.578129  10.375345  10.192955  10.443042
    45  H    2.169326  10.435283   9.253840   9.332634   8.865365
    46  O    3.831963   8.203448   7.099370   7.720154   6.104565
    47  H    4.401513   8.018797   7.101723   7.617443   5.790099
    48  H    4.382876   8.985635   7.845343   8.582113   6.847090
    49  Mo   2.112214   7.522526   6.181521   6.666890   5.937019
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.910163   0.000000
    28  H    2.776659   4.221827   0.000000
    29  H    4.934627   4.254125   2.566542   0.000000
    30  H    7.643380   5.443730   7.372578   7.180362   0.000000
    31  H    9.235049   6.881475   9.131964   8.886927   1.773645
    32  H    9.195557   6.729825   8.565521   7.940060   1.777478
    33  H    8.319549   5.240741   8.437129   8.008099   2.536281
    34  H    9.754277   6.552135   9.493838   8.695341   3.099462
    35  H    6.149972   2.618172   5.988988   5.373378   3.492910
    36  H    9.927142   6.651538   8.936895   7.498879   4.118563
    37  H    9.192034   5.954837   7.766208   5.797542   5.546037
    38  H    9.707881   8.126517   7.352156   5.508913   7.162854
    39  H    8.760458   7.836578   6.189214   4.519665   7.694422
    40  H   10.524191   9.429818   7.952666   6.205398   8.741157
    41  H   10.109112   8.935072   7.455943   5.291412   9.629358
    42  H   10.933826   9.191802   8.437447   6.150892   9.219935
    43  H    7.444877   5.544202   5.279021   3.206955   5.986939
    44  H   10.254909   8.338329   7.935003   5.398935   9.934910
    45  H    8.934626   6.530248   7.111534   4.650926   9.087071
    46  O    6.794476   3.526615   6.227887   4.789740   7.441972
    47  H    6.388913   3.509623   6.009974   4.815379   8.034979
    48  H    7.657312   4.230830   7.195051   5.721449   7.787182
    49  Mo   6.424950   3.343516   5.191183   3.350353   6.103412
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770257   0.000000
    33  H    2.501027   3.100259   0.000000
    34  H    2.502430   2.557663   1.756525   0.000000
    35  H    4.683741   4.447092   2.875020   3.965710   0.000000
    36  H    4.340731   3.098751   3.820578   2.703760   4.221138
    37  H    6.387939   5.052577   5.402509   4.901189   4.253617
    38  H    8.341188   6.663969   8.525656   8.128321   7.248875
    39  H    9.109959   7.576362   9.202719   9.118367   7.531032
    40  H    9.957707   8.296428  10.237516   9.878325   8.845705
    41  H   10.987749   9.401897  10.702882  10.511335   8.787017
    42  H   10.371804   8.697089  10.138965   9.680881   8.554423
    43  H    7.441588   6.029465   6.967226   7.012370   5.032202
    44  H   11.204933   9.731682  10.321398  10.133199   8.213322
    45  H   10.356830   9.154990   8.975315   9.044061   6.624151
    46  O    8.635866   8.065660   6.624444   7.305197   4.070508
    47  H    9.290046   8.801394   7.265436   8.090842   4.630765
    48  H    8.822634   8.295977   6.683189   7.255258   4.407320
    49  Mo   7.472344   6.589644   5.939486   6.432685   3.311859
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563840   0.000000
    38  H    5.914420   4.684827   0.000000
    39  H    7.146993   5.715901   1.783671   0.000000
    40  H    7.670469   6.340562   1.767627   1.767571   0.000000
    41  H    8.203992   6.198014   3.094148   2.535158   2.491527
    42  H    7.174540   5.279828   2.537824   3.093994   2.489622
    43  H    5.123883   3.411826   2.695025   2.710727   4.008849
    44  H    7.774810   5.308702   4.746109   4.739089   5.002771
    45  H    7.068761   4.535655   5.970802   5.967980   6.769777
    46  O    6.502074   4.868091   7.985808   7.972430   9.257966
    47  H    7.417441   5.794712   8.612244   8.422882   9.788783
    48  H    6.490442   4.948449   8.498910   8.642766   9.824506
    49  Mo   5.197743   3.375714   5.886143   5.904123   7.214612
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760134   0.000000
    43  H    3.819353   3.812342   0.000000
    44  H    2.883338   2.895688   4.225591   0.000000
    45  H    4.951823   4.958354   4.254635   2.565028   0.000000
    46  O    8.083854   8.101376   5.438205   6.406504   4.000344
    47  H    8.501786   8.691400   6.004904   6.849810   4.424979
    48  H    8.646566   8.509152   6.062848   6.761275   4.293338
    49  Mo   6.338272   6.326333   3.298934   5.214948   3.399405
                   46         47         48         49
    46  O    0.000000
    47  H    0.978918   0.000000
    48  H    0.977997   1.614636   0.000000
    49  Mo   2.171323   2.828626   2.851180   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.625391   -2.521254    2.228261
      2          6           0       -4.198192   -3.091354    0.846952
      3          6           0       -2.811477   -2.668233    0.452174
      4          6           0       -2.359553   -1.688817   -0.414053
      5          7           0       -1.649547   -3.209333    1.023028
      6          6           0       -0.551688   -2.571024    0.518526
      7          7           0       -0.947073   -1.623536   -0.365408
      8          6           0       -2.869426    4.247601    2.018398
      9          6           0       -2.665929    4.334871    0.480323
     10          6           0       -1.567312    3.433351   -0.009434
     11          6           0       -1.588974    2.132677   -0.477176
     12          7           0       -0.207522    3.783329    0.017456
     13          6           0        0.546145    2.732425   -0.416545
     14          7           0       -0.269084    1.694319   -0.729530
     15          6           0        4.060650   -0.033270    3.448914
     16          6           0        4.827667   -0.397752    2.160460
     17          6           0        3.939927   -0.470990    0.947023
     18          6           0        2.580949   -0.265273    0.783644
     19          7           0        4.414266   -0.794029   -0.333794
     20          6           0        3.376123   -0.779328   -1.223912
     21          7           0        2.231652   -0.458369   -0.576999
     22          1           0       -5.645908   -2.842459    2.461683
     23          1           0       -4.605719   -1.425224    2.226796
     24          1           0       -3.973051   -2.875742    3.036255
     25          1           0       -4.898771   -2.747412    0.078299
     26          1           0       -4.266618   -4.187566    0.862344
     27          1           0       -2.945575   -1.041446   -1.047146
     28          1           0       -1.629256   -3.963285    1.701306
     29          1           0        0.466745   -2.794440    0.791513
     30          1           0       -3.130003    3.227919    2.325198
     31          1           0       -3.684516    4.912653    2.322925
     32          1           0       -1.968508    4.551765    2.565593
     33          1           0       -3.597150    4.057319   -0.025672
     34          1           0       -2.454688    5.373532    0.192838
     35          1           0       -2.443511    1.493731   -0.628061
     36          1           0        0.156536    4.682793    0.314087
     37          1           0        1.621294    2.739735   -0.493558
     38          1           0        3.580488    0.949732    3.367149
     39          1           0        3.294519   -0.781693    3.686321
     40          1           0        4.754292    0.007991    4.294410
     41          1           0        5.333655   -1.364495    2.297330
     42          1           0        5.620572    0.343713    1.984634
     43          1           0        1.850813    0.002559    1.530236
     44          1           0        5.378671   -1.009865   -0.563762
     45          1           0        3.468043   -1.000276   -2.275130
     46          8           0       -0.352464   -0.628802   -3.401399
     47          1           0       -0.692061   -1.497430   -3.698788
     48          1           0       -0.263703   -0.008056   -4.151915
     49         42           0        0.283885   -0.235287   -1.363054
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1884817      0.1489362      0.1180185
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.9501430529 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12988 LenP2D=   51051.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.68D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000560    0.000149   -0.001208 Ang=   0.15 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587105     A.U. after   14 cycles
            NFock= 14  Conv=0.69D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12988 LenP2D=   51051.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000014653    0.000007742   -0.000003130
      3        6           0.000050595   -0.000029967   -0.000008167
      4        6          -0.000030709    0.000066074    0.000031496
      5        7          -0.000040171   -0.000026811   -0.000028122
      6        6          -0.000042219    0.000014054   -0.000018802
      7        7           0.000034910   -0.000010479    0.000021432
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000984   -0.000005210    0.000023045
     10        6           0.000012289    0.000001294    0.000003499
     11        6           0.000009972    0.000006673   -0.000011014
     12        7          -0.000025531    0.000016201   -0.000010815
     13        6          -0.000002915   -0.000030404   -0.000026916
     14        7          -0.000015490    0.000029661    0.000026068
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000004597    0.000000389    0.000001368
     17        6           0.000045350   -0.000000622   -0.000030086
     18        6          -0.000051572   -0.000013256    0.000005556
     19        7          -0.000022000   -0.000011153   -0.000003580
     20        6           0.000025777    0.000008058    0.000018282
     21        7          -0.000011749    0.000055885   -0.000051072
     22        1          -0.000005485   -0.000000543    0.000003909
     23        1          -0.000001236   -0.000003874    0.000001966
     24        1           0.000002167   -0.000002189   -0.000004109
     25        1          -0.000001791   -0.000017606   -0.000005808
     26        1           0.000000708    0.000001861    0.000012487
     27        1           0.000000489   -0.000017308   -0.000008927
     28        1           0.000001675    0.000000680    0.000000718
     29        1           0.000000635    0.000012542    0.000019114
     30        1           0.000006474    0.000002608    0.000002199
     31        1           0.000009534   -0.000003231   -0.000005860
     32        1           0.000011644    0.000001302    0.000004607
     33        1          -0.000000549   -0.000004318    0.000003568
     34        1           0.000003265    0.000001186   -0.000005105
     35        1           0.000006347    0.000002340    0.000014284
     36        1           0.000001941   -0.000000014    0.000003371
     37        1           0.000007888   -0.000005954    0.000020010
     38        1          -0.000001763    0.000010243    0.000001338
     39        1          -0.000001849    0.000000808   -0.000007521
     40        1          -0.000011935    0.000005739    0.000001672
     41        1          -0.000002342    0.000009098    0.000003282
     42        1           0.000001843   -0.000005489    0.000007272
     43        1           0.000000855    0.000016742   -0.000005729
     44        1           0.000001849    0.000004759    0.000004962
     45        1          -0.000001567   -0.000000692    0.000001419
     46        8          -0.000058163   -0.000003746   -0.000046186
     47        1          -0.000005894    0.000005918   -0.000023555
     48        1           0.000003037   -0.000013947   -0.000006128
     49       42           0.000107766   -0.000088985    0.000066477
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000107766 RMS     0.000021849

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000096642 RMS     0.000014896
 Search for a local minimum.
 Step number  37 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
                                                     37
 DE= -4.45D-07 DEPred=-1.30D-07 R= 3.43D+00
 Trust test= 3.43D+00 RLast= 3.32D-02 DXMaxT set to 2.27D-01
 ITU=  0 -1 -1 -1  0  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00017   0.00084   0.00120   0.00231   0.00232
     Eigenvalues ---    0.00235   0.00262   0.00349   0.00425   0.00533
     Eigenvalues ---    0.00782   0.01082   0.01267   0.01391   0.01449
     Eigenvalues ---    0.01474   0.01540   0.01820   0.01834   0.01876
     Eigenvalues ---    0.01926   0.01982   0.02007   0.02101   0.02177
     Eigenvalues ---    0.02260   0.02537   0.02571   0.02668   0.03866
     Eigenvalues ---    0.04003   0.04058   0.04150   0.04287   0.04510
     Eigenvalues ---    0.04772   0.05086   0.05314   0.05328   0.05346
     Eigenvalues ---    0.05366   0.05380   0.05448   0.05557   0.05559
     Eigenvalues ---    0.05582   0.09412   0.09429   0.09482   0.10548
     Eigenvalues ---    0.11815   0.12114   0.12858   0.12926   0.13066
     Eigenvalues ---    0.14350   0.14547   0.15151   0.15790   0.15929
     Eigenvalues ---    0.15969   0.15984   0.15990   0.15995   0.15999
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16003   0.16008
     Eigenvalues ---    0.16014   0.16015   0.16038   0.16051   0.16078
     Eigenvalues ---    0.16157   0.16337   0.17367   0.20130   0.21403
     Eigenvalues ---    0.22496   0.22829   0.22935   0.23226   0.23447
     Eigenvalues ---    0.24189   0.24324   0.24639   0.24934   0.26016
     Eigenvalues ---    0.27229   0.27405   0.27573   0.28234   0.32092
     Eigenvalues ---    0.32174   0.33397   0.33720   0.33764   0.33787
     Eigenvalues ---    0.33837   0.33862   0.33969   0.34041   0.34056
     Eigenvalues ---    0.34096   0.34123   0.34206   0.34253   0.34283
     Eigenvalues ---    0.34354   0.35017   0.35768   0.36080   0.36206
     Eigenvalues ---    0.36346   0.36398   0.36427   0.39249   0.39473
     Eigenvalues ---    0.40768   0.42757   0.43027   0.43324   0.45396
     Eigenvalues ---    0.45429   0.45572   0.45584   0.45604   0.46002
     Eigenvalues ---    0.49625   0.50068   0.51491   0.53104   0.54347
     Eigenvalues ---    0.54814   0.55619   0.593821000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-1.37734995D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    2.77181   -2.05129   -1.84343    1.97518    0.14774
 Iteration  1 RMS(Cart)=  0.00703220 RMS(Int)=  0.00001629
 Iteration  2 RMS(Cart)=  0.00002585 RMS(Int)=  0.00000518
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000518
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00002   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00002   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00005   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291  -0.00002   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00002   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00003   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93701   0.00000   0.00000   0.00005   0.00004   2.93705
    R2        2.06933   0.00001   0.00000   0.00001   0.00002   2.06935
    R3        2.07153   0.00000   0.00001  -0.00001   0.00001   2.07154
    R4        2.07359   0.00000  -0.00002  -0.00001  -0.00002   2.07357
    R5        2.83953   0.00000   0.00005  -0.00002   0.00003   2.83956
    R6        2.07003   0.00000   0.00000   0.00000   0.00000   2.07003
    R7        2.07578   0.00000  -0.00001  -0.00001  -0.00003   2.07575
    R8        2.61428   0.00000   0.00002   0.00000   0.00002   2.61430
    R9        2.65151  -0.00004  -0.00010  -0.00001  -0.00012   2.65139
   R10        2.67363   0.00002   0.00011  -0.00001   0.00010   2.67373
   R11        2.03820  -0.00001  -0.00002   0.00001  -0.00002   2.03819
   R12        2.58226   0.00000   0.00001   0.00000   0.00001   2.58227
   R13        1.91685   0.00000   0.00001   0.00000   0.00001   1.91686
   R14        2.56014  -0.00003   0.00000  -0.00003  -0.00003   2.56011
   R15        2.03674   0.00000   0.00000   0.00000   0.00001   2.03674
   R16        3.98091   0.00001  -0.00009   0.00007  -0.00002   3.98089
   R17        2.93650  -0.00001  -0.00006  -0.00003  -0.00009   2.93642
   R18        2.07162   0.00000   0.00000  -0.00001   0.00000   2.07162
   R19        2.06958  -0.00001  -0.00003  -0.00001  -0.00005   2.06953
   R20        2.07319   0.00001   0.00002   0.00002   0.00005   2.07323
   R21        2.84060   0.00003   0.00005  -0.00004   0.00002   2.84062
   R22        2.07030   0.00000   0.00001   0.00000   0.00000   2.07030
   R23        2.07533   0.00000   0.00002   0.00001   0.00003   2.07536
   R24        2.61234   0.00001   0.00002  -0.00003  -0.00001   2.61234
   R25        2.65386  -0.00001  -0.00005   0.00005   0.00000   2.65386
   R26        2.67111   0.00001   0.00005   0.00000   0.00006   2.67116
   R27        2.03639  -0.00001  -0.00005   0.00000  -0.00005   2.03635
   R28        2.57778   0.00002  -0.00004   0.00001  -0.00003   2.57775
   R29        1.91746   0.00000   0.00001   0.00000   0.00001   1.91746
   R30        2.56350  -0.00002   0.00000  -0.00002  -0.00002   2.56349
   R31        2.03699   0.00000  -0.00001   0.00001   0.00000   2.03699
   R32        3.97764   0.00005   0.00047  -0.00002   0.00045   3.97809
   R33        2.91611   0.00001  -0.00002   0.00003   0.00001   2.91611
   R34        2.07314   0.00001   0.00002   0.00000   0.00002   2.07316
   R35        2.07307   0.00000   0.00002  -0.00001   0.00001   2.07308
   R36        2.06811  -0.00001  -0.00003   0.00000  -0.00003   2.06808
   R37        2.84457   0.00002   0.00001   0.00000   0.00002   2.84459
   R38        2.07814  -0.00001   0.00001  -0.00001   0.00000   2.07814
   R39        2.07817   0.00000  -0.00002  -0.00001  -0.00002   2.07815
   R40        2.61564   0.00004   0.00006  -0.00001   0.00005   2.61569
   R41        2.65225  -0.00001  -0.00003   0.00004   0.00000   2.65225
   R42        2.67958  -0.00001  -0.00010   0.00000  -0.00009   2.67949
   R43        2.03726   0.00000  -0.00001   0.00001   0.00000   2.03725
   R44        2.58435   0.00000   0.00003  -0.00005  -0.00003   2.58432
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55730   0.00001  -0.00002   0.00005   0.00003   2.55733
   R47        2.03734   0.00000   0.00000   0.00001   0.00000   2.03734
   R48        3.99151  -0.00001  -0.00001  -0.00010  -0.00010   3.99140
   R49        1.84989   0.00000   0.00003  -0.00001   0.00003   1.84991
   R50        1.84815   0.00000  -0.00003  -0.00001  -0.00004   1.84810
   R51        4.10321   0.00010   0.00003   0.00025   0.00028   4.10349
    A1        1.91560   0.00000   0.00005   0.00001   0.00006   1.91567
    A2        1.93974   0.00000   0.00002  -0.00002  -0.00001   1.93974
    A3        1.95253  -0.00001  -0.00011  -0.00003  -0.00014   1.95239
    A4        1.88629   0.00000  -0.00002   0.00000  -0.00002   1.88627
    A5        1.87792   0.00000   0.00008   0.00002   0.00010   1.87802
    A6        1.88948   0.00000  -0.00002   0.00002   0.00001   1.88949
    A7        1.96479  -0.00005  -0.00023  -0.00016  -0.00039   1.96439
    A8        1.90994   0.00002   0.00009   0.00002   0.00012   1.91005
    A9        1.91398   0.00001  -0.00005   0.00002  -0.00003   1.91395
   A10        1.89384   0.00002   0.00016   0.00009   0.00025   1.89409
   A11        1.92004   0.00002   0.00005   0.00003   0.00008   1.92012
   A12        1.85807  -0.00001  -0.00001   0.00001   0.00000   1.85807
   A13        2.29874   0.00000  -0.00018   0.00001  -0.00016   2.29859
   A14        2.15166  -0.00001   0.00010  -0.00005   0.00004   2.15171
   A15        1.83097   0.00001   0.00002   0.00002   0.00005   1.83102
   A16        1.91481  -0.00001   0.00000  -0.00005  -0.00005   1.91476
   A17        2.23315   0.00000  -0.00001   0.00001   0.00000   2.23315
   A18        2.13521   0.00001   0.00001   0.00004   0.00005   2.13526
   A19        1.91237   0.00000   0.00000   0.00001   0.00001   1.91238
   A20        2.18371   0.00000   0.00000   0.00001   0.00001   2.18372
   A21        2.18708   0.00000   0.00000  -0.00001  -0.00002   2.18706
   A22        1.91039   0.00001   0.00005  -0.00003   0.00002   1.91041
   A23        2.17588  -0.00001   0.00002  -0.00003   0.00000   2.17588
   A24        2.19691   0.00000  -0.00007   0.00006  -0.00001   2.19690
   A25        1.85618  -0.00001  -0.00007   0.00005  -0.00002   1.85616
   A26        2.21116  -0.00004  -0.00031  -0.00015  -0.00044   2.21072
   A27        2.21347   0.00005   0.00045   0.00005   0.00049   2.21397
   A28        1.93946   0.00001   0.00009   0.00002   0.00010   1.93957
   A29        1.91621   0.00000  -0.00003  -0.00001  -0.00003   1.91618
   A30        1.95042   0.00000  -0.00004   0.00007   0.00003   1.95045
   A31        1.88611   0.00000   0.00006   0.00002   0.00008   1.88619
   A32        1.88966   0.00000  -0.00005  -0.00003  -0.00008   1.88958
   A33        1.87982   0.00000  -0.00003  -0.00008  -0.00011   1.87971
   A34        1.96548   0.00006   0.00036   0.00006   0.00044   1.96592
   A35        1.90880  -0.00001   0.00000   0.00000   0.00000   1.90880
   A36        1.91496  -0.00002  -0.00009   0.00003  -0.00007   1.91489
   A37        1.89527  -0.00002  -0.00016  -0.00013  -0.00030   1.89497
   A38        1.91915  -0.00002  -0.00007   0.00002  -0.00006   1.91909
   A39        1.85688   0.00001  -0.00006   0.00001  -0.00005   1.85683
   A40        2.29572   0.00001  -0.00003  -0.00002  -0.00005   2.29567
   A41        2.15551   0.00000   0.00013   0.00001   0.00014   2.15565
   A42        1.82981  -0.00001  -0.00002   0.00001  -0.00002   1.82979
   A43        1.91513   0.00001   0.00004  -0.00001   0.00003   1.91516
   A44        2.23658  -0.00001  -0.00005  -0.00003  -0.00008   2.23650
   A45        2.13129   0.00000   0.00000   0.00004   0.00004   2.13133
   A46        1.91440   0.00000   0.00001  -0.00002  -0.00001   1.91439
   A47        2.18207   0.00000  -0.00001   0.00005   0.00004   2.18212
   A48        2.18671   0.00000   0.00000  -0.00003  -0.00003   2.18667
   A49        1.90808   0.00000   0.00006  -0.00001   0.00006   1.90814
   A50        2.17558   0.00000  -0.00005  -0.00002  -0.00008   2.17550
   A51        2.19952   0.00000  -0.00001   0.00003   0.00002   2.19954
   A52        1.85735  -0.00001  -0.00009   0.00002  -0.00007   1.85728
   A53        2.19364   0.00003   0.00009  -0.00011  -0.00002   2.19362
   A54        2.23077  -0.00002   0.00007   0.00008   0.00015   2.23093
   A55        1.94653   0.00000  -0.00001   0.00000  -0.00001   1.94652
   A56        1.94623  -0.00001  -0.00004  -0.00001  -0.00005   1.94619
   A57        1.91658   0.00002   0.00005   0.00002   0.00007   1.91665
   A58        1.89839   0.00000  -0.00003   0.00001  -0.00003   1.89836
   A59        1.87675  -0.00001   0.00001  -0.00001   0.00000   1.87676
   A60        1.87671   0.00000   0.00002  -0.00001   0.00002   1.87673
   A61        1.97298   0.00000  -0.00006   0.00001  -0.00004   1.97294
   A62        1.90966  -0.00001  -0.00004  -0.00003  -0.00008   1.90958
   A63        1.90988   0.00000   0.00006   0.00003   0.00009   1.90997
   A64        1.90595   0.00000  -0.00008  -0.00003  -0.00011   1.90583
   A65        1.90618   0.00001   0.00013   0.00001   0.00014   1.90633
   A66        1.85549   0.00000  -0.00001   0.00000   0.00000   1.85549
   A67        2.30091  -0.00001  -0.00001  -0.00006  -0.00006   2.30085
   A68        2.15021   0.00002   0.00006   0.00002   0.00007   2.15028
   A69        1.83207  -0.00001  -0.00004   0.00003  -0.00001   1.83206
   A70        1.91228   0.00000   0.00005  -0.00008  -0.00003   1.91225
   A71        2.23971   0.00000   0.00005   0.00000   0.00005   2.23976
   A72        2.13120   0.00000  -0.00010   0.00008  -0.00002   2.13118
   A73        1.91234   0.00001   0.00000   0.00003   0.00003   1.91238
   A74        2.18587  -0.00001  -0.00003   0.00000  -0.00003   2.18583
   A75        2.18496   0.00000   0.00003  -0.00003   0.00000   2.18497
   A76        1.91070   0.00001   0.00001  -0.00007  -0.00006   1.91064
   A77        2.17452   0.00000  -0.00006   0.00005  -0.00002   2.17450
   A78        2.19793  -0.00001   0.00005   0.00003   0.00007   2.19800
   A79        1.85738  -0.00001  -0.00002   0.00009   0.00007   1.85745
   A80        2.17715  -0.00004  -0.00017   0.00008  -0.00008   2.17707
   A81        2.24851   0.00004   0.00020  -0.00016   0.00002   2.24853
   A82        1.94073  -0.00002  -0.00015   0.00003  -0.00012   1.94061
   A83        2.15037   0.00002   0.00010  -0.00016  -0.00006   2.15032
   A84        2.18802   0.00000   0.00004   0.00014   0.00018   2.18820
   A85        1.88397  -0.00002  -0.00034  -0.00022  -0.00055   1.88342
   A86        1.86816   0.00006   0.00101   0.00016   0.00114   1.86930
   A87        1.72530  -0.00003  -0.00052  -0.00013  -0.00064   1.72466
   A88        1.79986  -0.00002  -0.00048  -0.00001  -0.00047   1.79939
   A89        1.95163   0.00001  -0.00034   0.00029  -0.00007   1.95156
   A90        2.21488   0.00001   0.00065  -0.00013   0.00051   2.21539
    D1        3.12435   0.00000   0.00027   0.00008   0.00035   3.12470
    D2        1.01696   0.00000   0.00015   0.00005   0.00020   1.01716
    D3       -1.01513   0.00000   0.00014   0.00002   0.00015  -1.01498
    D4        1.03877   0.00000   0.00025   0.00008   0.00034   1.03910
    D5       -1.06863   0.00000   0.00013   0.00006   0.00019  -1.06843
    D6       -3.10072   0.00000   0.00012   0.00003   0.00015  -3.10057
    D7       -1.07559   0.00000   0.00034   0.00009   0.00043  -1.07516
    D8        3.10020   0.00000   0.00022   0.00007   0.00029   3.10049
    D9        1.06811   0.00000   0.00021   0.00003   0.00024   1.06835
   D10       -1.76227   0.00001   0.00631   0.00107   0.00738  -1.75490
   D11        1.30447   0.00000   0.00525   0.00074   0.00599   1.31046
   D12        0.35433   0.00001   0.00639   0.00106   0.00745   0.36177
   D13       -2.86211   0.00000   0.00533   0.00072   0.00605  -2.85606
   D14        2.38061   0.00002   0.00650   0.00113   0.00764   2.38825
   D15       -0.83583   0.00001   0.00544   0.00080   0.00624  -0.82958
   D16        3.06800  -0.00001  -0.00095  -0.00031  -0.00126   3.06674
   D17       -0.06707  -0.00002  -0.00098  -0.00059  -0.00157  -0.06864
   D18       -0.00886   0.00000  -0.00004  -0.00002  -0.00006  -0.00891
   D19        3.13926  -0.00001  -0.00007  -0.00030  -0.00037   3.13889
   D20       -3.07949   0.00001   0.00090   0.00030   0.00120  -3.07829
   D21        0.06900   0.00000   0.00051   0.00038   0.00089   0.06989
   D22        0.00430   0.00001   0.00007   0.00004   0.00011   0.00442
   D23       -3.13039   0.00000  -0.00032   0.00013  -0.00019  -3.13058
   D24        0.01025  -0.00001  -0.00001  -0.00001  -0.00002   0.01023
   D25       -3.06115  -0.00001  -0.00123   0.00069  -0.00054  -3.06170
   D26       -3.13743   0.00000   0.00002   0.00025   0.00027  -3.13716
   D27        0.07435   0.00000  -0.00120   0.00095  -0.00025   0.07410
   D28        0.00202  -0.00001  -0.00008  -0.00005  -0.00013   0.00189
   D29        3.14124  -0.00001  -0.00045   0.00003  -0.00042   3.14082
   D30        3.13670   0.00000   0.00031  -0.00014   0.00018   3.13688
   D31       -0.00727   0.00000  -0.00006  -0.00005  -0.00011  -0.00738
   D32       -0.00737   0.00001   0.00005   0.00004   0.00009  -0.00728
   D33        3.06390   0.00001   0.00124  -0.00067   0.00057   3.06447
   D34        3.13663   0.00001   0.00043  -0.00004   0.00038   3.13702
   D35       -0.07528   0.00001   0.00162  -0.00076   0.00086  -0.07442
   D36        1.02854   0.00000  -0.00069  -0.00008  -0.00078   1.02776
   D37        2.95570  -0.00001  -0.00092  -0.00012  -0.00104   2.95466
   D38       -1.00438   0.00001   0.00004  -0.00028  -0.00024  -1.00461
   D39       -2.02888   0.00000  -0.00212   0.00076  -0.00137  -2.03026
   D40       -0.10172  -0.00001  -0.00236   0.00072  -0.00163  -0.10336
   D41        2.22139   0.00001  -0.00140   0.00057  -0.00083   2.22056
   D42       -1.04590   0.00000   0.00078   0.00018   0.00097  -1.04494
   D43        1.06297   0.00001   0.00081   0.00006   0.00088   1.06385
   D44        3.09354   0.00000   0.00069   0.00009   0.00078   3.09432
   D45       -3.13147   0.00000   0.00067   0.00015   0.00082  -3.13065
   D46       -1.02259   0.00000   0.00070   0.00003   0.00073  -1.02186
   D47        1.00797   0.00000   0.00058   0.00006   0.00064   1.00861
   D48        1.06703   0.00000   0.00076   0.00021   0.00095   1.06799
   D49       -3.10727   0.00000   0.00078   0.00008   0.00087  -3.10641
   D50       -1.07671   0.00000   0.00066   0.00011   0.00077  -1.07594
   D51        1.60705   0.00001   0.00191   0.00426   0.00618   1.61323
   D52       -1.45309   0.00000   0.00052   0.00440   0.00491  -1.44818
   D53       -0.50956   0.00000   0.00179   0.00431   0.00610  -0.50346
   D54        2.71349   0.00000   0.00040   0.00444   0.00484   2.71832
   D55       -2.53474   0.00001   0.00199   0.00436   0.00636  -2.52838
   D56        0.68830   0.00001   0.00060   0.00449   0.00509   0.69340
   D57       -3.06973  -0.00001  -0.00100   0.00000  -0.00101  -3.07074
   D58        0.05119  -0.00001  -0.00150   0.00012  -0.00139   0.04980
   D59        0.00162  -0.00001   0.00021  -0.00012   0.00008   0.00170
   D60        3.12254   0.00000  -0.00030   0.00000  -0.00029   3.12225
   D61        3.07834   0.00000   0.00083  -0.00005   0.00079   3.07913
   D62       -0.06453   0.00001   0.00130  -0.00004   0.00127  -0.06326
   D63       -0.00021   0.00000  -0.00024   0.00005  -0.00018  -0.00039
   D64        3.14011   0.00000   0.00023   0.00007   0.00029   3.14040
   D65       -0.00244   0.00001  -0.00010   0.00014   0.00005  -0.00240
   D66        3.08549   0.00001   0.00139  -0.00001   0.00139   3.08688
   D67       -3.12484   0.00001   0.00037   0.00003   0.00040  -3.12445
   D68       -0.03691   0.00001   0.00185  -0.00012   0.00174  -0.03517
   D69       -0.00133   0.00001   0.00019   0.00003   0.00022  -0.00111
   D70        3.14040   0.00001   0.00061   0.00000   0.00061   3.14101
   D71        3.14154   0.00000  -0.00028   0.00002  -0.00026   3.14128
   D72        0.00009   0.00000   0.00014  -0.00001   0.00014   0.00022
   D73        0.00228  -0.00001  -0.00006  -0.00010  -0.00016   0.00212
   D74       -3.08415  -0.00002  -0.00158   0.00006  -0.00153  -3.08568
   D75       -3.13946  -0.00001  -0.00049  -0.00007  -0.00056  -3.14002
   D76        0.05731  -0.00002  -0.00201   0.00009  -0.00193   0.05537
   D77       -0.67029   0.00003   0.00270  -0.00053   0.00215  -0.66814
   D78       -2.64361  -0.00002   0.00192  -0.00061   0.00130  -2.64231
   D79        1.20929  -0.00001   0.00175  -0.00067   0.00108   1.21037
   D80        2.40613   0.00003   0.00449  -0.00071   0.00378   2.40991
   D81        0.43281  -0.00001   0.00372  -0.00079   0.00292   0.43573
   D82       -1.99747  -0.00001   0.00355  -0.00085   0.00270  -1.99477
   D83       -1.06031   0.00000  -0.00011  -0.00014  -0.00025  -1.06056
   D84        3.09476   0.00000   0.00007  -0.00009  -0.00002   3.09474
   D85        1.06826   0.00001   0.00007  -0.00009  -0.00003   1.06823
   D86        1.06587  -0.00001  -0.00018  -0.00014  -0.00033   1.06554
   D87       -1.06224   0.00000  -0.00001  -0.00009  -0.00010  -1.06234
   D88       -3.08874   0.00000  -0.00001  -0.00009  -0.00011  -3.08885
   D89       -3.13893   0.00000  -0.00015  -0.00014  -0.00029  -3.13923
   D90        1.01614   0.00000   0.00002  -0.00009  -0.00007   1.01608
   D91       -1.01036   0.00001   0.00002  -0.00010  -0.00007  -1.01043
   D92        0.00726   0.00001  -0.00101  -0.00036  -0.00136   0.00590
   D93       -3.13412   0.00001  -0.00015  -0.00035  -0.00049  -3.13461
   D94        2.13746   0.00000  -0.00116  -0.00041  -0.00157   2.13588
   D95       -1.00393   0.00000  -0.00031  -0.00040  -0.00070  -1.00463
   D96       -2.12338   0.00000  -0.00114  -0.00042  -0.00156  -2.12494
   D97        1.01842   0.00001  -0.00028  -0.00040  -0.00069   1.01773
   D98        3.14057   0.00001   0.00058   0.00015   0.00073   3.14130
   D99        0.00089   0.00001   0.00147  -0.00002   0.00145   0.00234
   D100      -0.00120   0.00001  -0.00017   0.00014  -0.00003  -0.00123
   D101      -3.14088   0.00000   0.00072  -0.00003   0.00069  -3.14019
   D102      -3.14080  -0.00001  -0.00054  -0.00015  -0.00069  -3.14149
   D103       0.00555  -0.00001  -0.00035  -0.00015  -0.00050   0.00505
   D104       0.00096   0.00000   0.00012  -0.00014  -0.00002   0.00094
   D105      -3.13588   0.00000   0.00031  -0.00014   0.00017  -3.13571
   D106       0.00103  -0.00001   0.00015  -0.00009   0.00006   0.00109
   D107      -3.12418  -0.00001  -0.00049  -0.00005  -0.00054  -3.12473
   D108       3.14085  -0.00001  -0.00067   0.00007  -0.00060   3.14025
   D109       0.01564  -0.00001  -0.00132   0.00011  -0.00121   0.01443
   D110      -0.00034   0.00000  -0.00003   0.00009   0.00006  -0.00028
   D111      -3.13305   0.00000   0.00042   0.00007   0.00050  -3.13255
   D112       3.13649   0.00000  -0.00022   0.00009  -0.00013   3.13636
   D113       0.00378   0.00000   0.00024   0.00007   0.00031   0.00409
   D114      -0.00041   0.00000  -0.00008   0.00000  -0.00008  -0.00048
   D115       3.12390   0.00001   0.00060  -0.00004   0.00057   3.12447
   D116       3.13215   0.00000  -0.00054   0.00002  -0.00052   3.13163
   D117      -0.02672   0.00000   0.00014  -0.00002   0.00012  -0.02660
   D118      -1.05469   0.00002   0.00213  -0.00007   0.00206  -1.05263
   D119       0.93014   0.00001   0.00194  -0.00026   0.00169   0.93184
   D120      -3.07153   0.00000   0.00143   0.00006   0.00150  -3.07003
   D121       2.10707   0.00001   0.00134  -0.00002   0.00131   2.10838
   D122      -2.19128   0.00000   0.00115  -0.00021   0.00094  -2.19034
   D123       0.09023  -0.00001   0.00064   0.00011   0.00075   0.09098
   D124      -0.49402  -0.00003  -0.00106   0.00040  -0.00066  -0.49468
   D125      -2.47439   0.00000  -0.00032   0.00062   0.00031  -2.47408
   D126       1.58632   0.00003   0.00022   0.00041   0.00063   1.58694
   D127       2.75288  -0.00003  -0.00102   0.00035  -0.00068   2.75221
   D128       0.77252   0.00001  -0.00029   0.00057   0.00029   0.77281
   D129      -1.44996   0.00003   0.00025   0.00036   0.00061  -1.44935
         Item               Value     Threshold  Converged?
 Maximum Force            0.000097     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.034678     0.001800     NO 
 RMS     Displacement     0.007031     0.001200     NO 
 Predicted change in Energy=-3.867922D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.243278   -3.174272    1.620202
      3          6           0       -2.000726   -2.669347    0.942693
      4          6           0       -1.799971   -1.649184    0.030094
      5          7           0       -0.716446   -3.158092    1.226102
      6          6           0        0.210160   -2.450715    0.513161
      7          7           0       -0.416608   -1.508186   -0.231257
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.199516    4.327408    1.158937
     10          6           0       -1.193023    3.497953    0.411565
     11          6           0       -1.252177    2.206728   -0.078573
     12          7           0        0.118700    3.923644    0.146232
     13          6           0        0.809049    2.924859   -0.475522
     14          7           0       -0.001376    1.848153   -0.630800
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.706617   -0.015103    0.998799
     17          6           0        4.577115   -0.111996    0.008476
     18          6           0        3.207099    0.020314    0.154963
     19          7           0        4.771597   -0.381024   -1.355211
     20          6           0        3.562721   -0.406194   -1.994128
     21          7           0        2.575337   -0.163639   -1.101041
     22          1           0       -4.310411   -3.028747    3.519033
     23          1           0       -3.421407   -1.552783    3.098430
     24          1           0       -2.552519   -2.977066    3.711563
     25          1           0       -4.112503   -2.858977    1.032859
     26          1           0       -3.250643   -4.272685    1.621905
     27          1           0       -2.542388   -1.021972   -0.437580
     28          1           0       -0.509880   -3.923516    1.858858
     29          1           0        1.273397   -2.623755    0.548271
     30          1           0       -2.174536    3.171368    3.031733
     31          1           0       -2.806534    4.820339    3.197253
     32          1           0       -1.062962    4.558323    3.039553
     33          1           0       -3.204512    4.002663    0.867786
     34          1           0       -2.114853    5.380296    0.858308
     35          1           0       -2.084989    1.523315   -0.054751
     36          1           0        0.493523    4.836683    0.381684
     37          1           0        1.838171    2.994129   -0.788634
     38          1           0        4.692601    1.236122    2.493287
     39          1           0        4.569559   -0.514727    2.810857
     40          1           0        6.087114    0.341168    3.108831
     41          1           0        6.277167   -0.955177    0.989657
     42          1           0        6.403622    0.772365    0.677184
     43          1           0        2.647940    0.231571    1.052150
     44          1           0        5.670712   -0.537551   -1.798652
     45          1           0        3.430523   -0.600066   -3.046394
     46          8           0       -0.559619   -0.423343   -3.290319
     47          1           0       -0.913067   -1.303535   -3.532481
     48          1           0       -0.670850    0.215799   -4.022137
     49         42           0        0.493114   -0.035012   -1.431223
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554219   0.000000
     3  C    2.542603   1.502632   0.000000
     4  C    3.575517   2.633908   1.383428   0.000000
     5  N    3.286118   2.557431   1.403056   2.209359   0.000000
     6  C    4.418803   3.698014   2.262811   2.217302   1.366480
     7  N    4.587272   3.767466   2.288205   1.414877   2.221708
     8  C    6.996060   7.556856   7.099099   6.442423   7.629463
     9  C    7.330496   7.587978   7.002918   6.095373   7.631299
    10  C    7.047980   7.083991   6.242601   5.196819   6.722614
    11  C    6.169730   5.983767   5.037798   3.896144   5.547114
    12  N    8.002576   7.990988   6.970929   5.895014   7.212113
    13  C    7.826483   7.616614   6.418825   5.290038   6.498073
    14  N    6.737904   6.387620   5.184698   3.987868   5.387199
    15  C    9.117421   9.183266   7.947241   7.673241   6.971351
    16  C    9.689687   9.511419   8.151766   7.743220   7.154424
    17  C    8.900753   8.551827   7.119045   6.559774   6.227609
    18  C    7.687488   7.345724   5.914071   5.279542   5.161765
    19  N    9.554643   8.994083   7.508738   6.834676   6.670375
    20  C    8.887674   8.188238   6.685710   5.865233   6.021137
    21  N    7.689946   7.094036   5.603193   4.757061   5.021771
    22  H    1.095051   2.183005   3.478699   4.514222   4.265073
    23  H    1.096210   2.201389   2.812873   3.471748   3.660525
    24  H    1.097285   2.211295   2.840036   3.985324   3.095391
    25  H    2.179147   1.095415   2.122190   2.795880   3.414676
    26  H    2.184256   1.098439   2.143435   3.394270   2.796628
    27  H    3.961973   3.059102   2.216392   1.078563   3.265718
    28  H    3.371859   2.844255   2.152886   3.190815   1.014358
    29  H    5.299295   4.674661   3.298110   3.265561   2.168974
    30  H    5.944055   6.588002   6.205502   5.691033   6.741542
    31  H    7.491760   8.160370   7.863064   7.273156   8.479933
    32  H    7.571159   8.158515   7.583894   6.937807   7.934214
    33  H    7.010055   7.216372   6.780149   5.883692   7.589155
    34  H    8.425222   8.662243   8.050895   7.085103   8.659959
    35  H    5.374903   5.120003   4.310501   3.186407   5.042725
    36  H    8.849731   8.925974   7.929470   6.888411   8.129791
    37  H    8.604798   8.347023   7.057591   5.955397   6.959530
    38  H    8.981181   9.120967   7.903016   7.519694   7.083267
    39  H    8.239175   8.338540   7.162476   7.042055   6.118879
    40  H    9.931913  10.081197   8.897669   8.697484   7.878954
    41  H   10.027982   9.795960   8.453644   8.163489   7.336168
    42  H   10.642132  10.465558   9.085645   8.577970   8.151391
    43  H    6.983898   6.828535   5.480639   4.936167   4.779035
    44  H   10.497945   9.904548   8.420836   7.771173   7.537384
    45  H    9.387064   8.540684   7.049341   6.158205   6.480361
    46  O    7.311367   6.235612   5.003970   3.750507   5.282189
    47  H    7.182235   5.956482   4.803709   3.687548   5.110984
    48  H    8.120702   7.067245   5.894249   4.601484   6.239330
    49  Mo   6.494282   5.755586   4.335255   3.162157   4.275283
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354752   0.000000
     8  C    7.363461   6.628085   0.000000
     9  C    7.222639   6.258240   1.553886   0.000000
    10  C    6.112765   5.106611   2.544085   1.503193   0.000000
    11  C    4.917352   3.810784   3.515868   2.631762   1.382388
    12  N    6.385565   5.471182   3.360385   2.561782   1.404362
    13  C    5.498450   4.605843   4.459506   3.700009   2.263549
    14  N    4.453500   3.405447   4.566216   3.765858   2.286566
    15  C    6.026136   6.492557   8.270319   8.553487   7.460972
    16  C    6.031508   6.421543   8.991023   9.021640   7.764756
    17  C    4.979419   5.190770   8.353466   8.182580   6.818263
    18  C    3.900761   3.951801   7.184474   6.985021   5.614347
    19  N    5.346134   5.426899   9.164803   8.779903   7.331074
    20  C    4.658994   4.489672   8.648368   8.096431   6.606574
    21  N    3.664755   3.393533   7.411164   6.933702   5.467702
    22  H    5.459391   5.615913   7.627249   8.008680   7.872248
    23  H    4.547326   4.485267   5.936521   6.311204   6.139615
    24  H    4.259015   4.718638   7.273982   7.745698   7.393516
    25  H    4.372891   4.133070   7.549904   7.437711   7.022815
    26  H    4.065223   4.371317   8.633959   8.676451   8.129055
    27  H    3.243722   2.190415   6.119857   5.593058   4.792865
    28  H    2.120967   3.195481   8.318533   8.451184   7.592071
    29  H    1.077799   2.169856   7.894995   7.794403   6.601305
    30  H    6.605891   5.969559   1.096254   2.201003   2.816967
    31  H    8.317032   7.583974   1.095147   2.183158   3.480256
    32  H    7.558446   6.922320   1.097107   2.209478   2.836833
    33  H    7.309707   6.272939   2.178036   1.095557   2.123431
    34  H    8.176157   7.177909   2.184503   1.098234   2.143027
    35  H    4.624191   3.464773   3.847588   3.057629   2.216359
    36  H    7.294090   6.439053   3.495924   2.848849   2.153492
    37  H    5.830216   5.066117   5.360663   4.676920   3.298856
    38  H    6.132369   6.407682   7.367975   7.670582   6.640031
    39  H    5.294508   5.924801   8.129386   8.485015   7.420617
    40  H    7.005048   7.541531   9.015029   9.400023   8.380986
    41  H    6.266758   6.826644   9.943163   9.989420   8.715979
    42  H    6.983847   7.248567   9.343334   9.321181   8.075172
    43  H    3.664415   3.750379   6.369204   6.347056   5.082578
    44  H    6.230754   6.360371  10.115169   9.713684   8.263244
    45  H    5.144519   4.852844   9.281341   8.582666   7.080142
    46  O    4.378271   3.248877   7.717188   6.712286   5.429706
    47  H    4.352571   3.344613   8.397497   7.441228   6.219981
    48  H    5.334360   4.172235   7.939052   6.788644   5.541021
    49  Mo   3.113890   2.106598   6.444139   5.743684   4.326750
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208539   0.000000
    13  C    2.218544   1.364086   0.000000
    14  N    1.413518   2.219427   1.356538   0.000000
    15  C    7.211739   6.679140   5.914939   6.260548   0.000000
    16  C    7.383906   6.889514   5.899421   6.221615   1.543141
    17  C    6.274130   6.015217   4.863647   5.021299   2.542735
    18  C    4.971930   4.977376   3.818971   3.775280   3.057184
    19  N    6.679230   6.514134   5.234930   5.317450   3.874627
    20  C    5.803443   5.932109   4.580915   4.432102   4.781233
    21  N    4.616702   4.929161   3.612459   3.302708   4.442143
    22  H    7.050231   8.906658   8.809697   7.718358  10.152511
    23  H    5.378924   7.158148   7.121739   6.096732   8.864818
    24  H    6.551925   8.213816   7.979005   6.974753   8.529278
    25  H    5.922677   8.043204   7.742716   6.467318   9.951711
    26  H    6.990584   8.983868   8.525546   7.286774   9.656518
    27  H    3.495430   5.646356   5.177938   3.838189   8.384848
    28  H    6.471826   8.056433   7.354532   6.306278   7.134802
    29  H    5.486804   6.660585   5.661350   4.797210   5.255332
    30  H    3.384564   3.761777   4.611223   4.459559   7.968382
    31  H    4.469678   4.320854   5.491316   5.599713   9.259079
    32  H    3.910053   3.189115   4.304461   4.684387   7.630964
    33  H    2.816485   3.401562   4.367472   4.140984   9.348963
    34  H    3.419575   2.760009   4.044438   4.377243   9.077570
    35  H    1.077587   3.264692   3.242966   2.186045   7.823534
    36  H    3.189980   1.014678   2.118828   3.193957   6.883878
    37  H    3.267176   2.166691   1.077928   2.173041   5.407907
    38  H    6.549575   5.801035   5.171811   5.671677   1.097071
    39  H    7.046114   6.827115   6.064031   6.190448   1.097026
    40  H    8.216146   7.565255   6.883387   7.302435   1.094381
    41  H    8.235883   7.901960   6.863070   7.064322   2.172235
    42  H    7.825588   7.050724   6.104196   6.625115   2.172526
    43  H    4.515605   4.566086   3.601263   3.530515   2.926676
    44  H    7.643045   7.383066   6.113487   6.263230   4.335062
    45  H    6.213995   6.451742   5.089853   4.858683   5.835289
    46  O    4.208589   5.582678   4.583317   3.541803   8.170633
    47  H    4.936235   6.474633   5.494543   4.379962   8.707370
    48  H    4.455720   5.634430   4.701871   3.822819   8.745565
    49  Mo   3.146602   4.277792   3.126342   2.105115   6.120155
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505291   0.000000
    18  C    2.638352   1.384164   0.000000
    19  N    2.559204   1.403510   2.211188   0.000000
    20  C    3.702276   2.264060   2.219677   1.367563   0.000000
    21  N    3.773103   2.289282   1.417924   2.221580   1.353279
    22  H   10.759855   9.990975   8.782181  10.641972   9.962878
    23  H    9.491771   8.694829   7.421302   9.398577   8.719338
    24  H    9.183987   8.529546   7.403167   9.276546   8.749882
    25  H   10.222714   9.170863   7.914392   9.527348   8.607430
    26  H    9.937190   9.010454   7.892033   9.400243   8.628288
    27  H    8.433448   7.191269   5.873165   7.399138   6.330433
    28  H    7.393256   6.620357   5.680932   7.125552   6.618393
    29  H    5.163475   4.185076   3.299241   4.570611   4.077054
    30  H    8.740651   8.093538   6.867819   8.950616   8.424627
    31  H   10.034362   9.434750   8.274029  10.257054   9.738300
    32  H    8.420695   7.925263   6.866427   8.817777   8.448747
    33  H    9.775879   8.844352   7.581291   9.368924   8.568781
    34  H    9.502918   8.698846   7.585992   9.247468   8.593876
    35  H    8.011605   6.860166   5.505379   7.233980   6.275413
    36  H    7.148217   6.426853   5.532840   6.967294   6.523206
    37  H    5.216825   4.217252   3.407040   4.507511   3.998686
    38  H    2.197109   2.829319   3.025337   4.175205   4.910267
    39  H    2.196834   2.831182   3.032546   4.173107   4.910537
    40  H    2.173464   3.478169   4.137967   4.709546   5.742064
    41  H    1.099704   2.136316   3.327703   2.845136   4.070942
    42  H    1.099709   2.136678   3.325065   2.850341   4.073774
    43  H    3.069071   2.220138   1.078069   3.268115   3.243975
    44  H    2.846045   2.154706   3.193307   1.014666   2.121106
    45  H    4.678287   3.299260   3.268559   2.169461   1.078113
    46  O    7.604531   6.112693   5.123960   5.671710   4.321353
    47  H    8.124824   6.640801   5.685560   6.156861   4.817097
    48  H    8.120049   6.625287   5.703058   6.090067   4.735274
    49  Mo   5.752044   4.331019   3.144004   4.293124   3.142789
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.773110   0.000000
    23  H    7.451591   1.773613   0.000000
    24  H    7.574393   1.769159   1.777492   0.000000
    25  H    7.519680   2.499810   2.539752   3.102088   0.000000
    26  H    7.631561   2.503914   3.099540   2.555910   1.757369
    27  H    5.231446   4.775755   3.682092   4.586706   2.828788
    28  H    5.693527   4.242738   3.953973   2.915589   3.846350
    29  H    3.235344   6.337852   5.448989   4.976834   5.412770
    30  H    7.124842   6.575777   4.886383   6.197441   6.642008
    31  H    8.501758   7.998334   6.403478   7.818476   8.084680
    32  H    7.258007   8.266768   6.550675   7.710542   8.266974
    33  H    7.391955   7.595581   5.990475   7.564970   6.923424
    34  H    7.521445   9.089111   7.402217   8.841838   8.479782
    35  H    5.065488   6.200461   4.603363   5.887031   4.949566
    36  H    5.615660   9.735796   7.970738   9.023366   8.992368
    37  H    3.257685   9.624765   7.965352   8.670934   8.543255
    38  H    4.400151  10.014764   8.601240   8.469174   9.820008
    39  H    4.404898   9.256115   8.063237   7.589359   9.167060
    40  H    5.505491  10.937692   9.695315   9.274546  10.889572
    41  H    4.324476  11.081256   9.943158   9.458338  10.562744
    42  H    4.323651  11.718151  10.382675  10.172421  11.131129
    43  H    2.190364   8.070554   6.648921   6.664278   7.433401
    44  H    3.194967  11.580442  10.376836  10.194862  10.445945
    45  H    2.169380  10.436733   9.252863   9.333643   8.867933
    46  O    3.832536   8.199016   7.090951   7.714888   6.102883
    47  H    4.402298   8.015120   7.093861   7.613453   5.787756
    48  H    4.383435   8.980130   7.835555   8.575848   6.844868
    49  Mo   2.112159   7.519397   6.176152   6.661816   5.937861
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.912829   0.000000
    28  H    2.773057   4.221809   0.000000
    29  H    4.933416   4.254154   2.566534   0.000000
    30  H    7.652420   5.454864   7.381334   7.186047   0.000000
    31  H    9.239158   6.885810   9.138979   8.892552   1.773676
    32  H    9.207734   6.739351   8.581465   7.952818   1.777443
    33  H    8.309765   5.233482   8.430159   8.003947   2.536645
    34  H    9.749520   6.546079   9.494101   8.697195   3.099468
    35  H    6.145205   2.614242   5.984216   5.370343   3.500069
    36  H    9.926606   6.649194   8.940355   7.502939   4.112733
    37  H    9.193112   5.953285   7.770224   5.802319   5.543323
    38  H    9.705740   8.126133   7.354603   5.511143   7.154906
    39  H    8.757363   7.835140   6.190868   4.520174   7.688881
    40  H   10.521040   9.428864   7.954263   6.206376   8.733317
    41  H   10.108647   8.934540   7.458589   5.293079   9.624434
    42  H   10.933886   9.192032   8.440626   6.153817   9.213247
    43  H    7.443535   5.543480   5.280848   3.208761   5.984766
    44  H   10.258752   8.339196   7.939890   5.403394   9.931596
    45  H    8.939749   6.531431   7.115729   4.655118   9.087575
    46  O    6.796248   3.525316   6.226372   4.789210   7.449714
    47  H    6.391228   3.508900   6.007777   4.814160   8.043939
    48  H    7.658787   4.228922   7.193465   5.721171   7.794456
    49  Mo   6.426132   3.343006   5.191444   3.350944   6.108617
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770187   0.000000
    33  H    2.500679   3.100253   0.000000
    34  H    2.502526   2.557331   1.756508   0.000000
    35  H    4.686846   4.453149   2.872554   3.963694   0.000000
    36  H    4.337980   3.092636   3.821956   2.706715   4.221090
    37  H    6.387145   5.051564   5.402732   4.902306   4.253594
    38  H    8.341415   6.667979   8.524107   8.135648   7.246427
    39  H    9.111475   7.583761   9.198832   9.123875   7.526509
    40  H    9.958301   8.301373  10.235386   9.885845   8.842454
    41  H   10.988343   9.406288  10.700339  10.515772   8.784040
    42  H   10.371298   8.698515  10.138412   9.686602   8.553138
    43  H    7.443759   6.036667   6.964647   7.016490   5.029359
    44  H   11.204006   9.732345  10.319546  10.133872   8.212141
    45  H   10.356872   9.156372   8.973829   9.042269   6.624164
    46  O    8.639063   8.070789   6.623807   7.301512   4.072485
    47  H    9.293889   8.807695   7.264214   8.086836   4.632395
    48  H    8.825108   8.299322   6.683646   7.250925   4.410163
    49  Mo   7.475620   6.596055   5.938072   6.431874   3.312050
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563733   0.000000
    38  H    5.920740   4.691414   0.000000
    39  H    7.152100   5.720916   1.783666   0.000000
    40  H    7.676930   6.346807   1.767627   1.767574   0.000000
    41  H    8.207668   6.201937   3.094114   2.535092   2.491492
    42  H    7.178808   5.284714   2.537891   3.094019   2.489782
    43  H    5.128167   3.417007   2.695670   2.709729   4.008724
    44  H    7.774288   5.308604   4.745878   4.739264   5.002892
    45  H    7.066536   4.533355   5.970971   5.967585   6.769800
    46  O    6.500814   4.866923   7.986848   7.971271   9.258113
    47  H    7.416297   5.793783   8.612970   8.421362   9.788493
    48  H    6.488604   4.946701   8.500495   8.642069   9.825299
    49  Mo   5.198081   3.376062   5.886701   5.902776   7.214321
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760122   0.000000
    43  H    3.818843   3.812900   0.000000
    44  H    2.883897   2.895307   4.225608   0.000000
    45  H    4.951686   4.958621   4.254659   2.564998   0.000000
    46  O    8.083482   8.102933   5.438233   6.407428   4.001495
    47  H    8.501208   8.692789   6.004678   6.851207   4.426954
    48  H    8.646630   8.511260   6.063250   6.762162   4.294062
    49  Mo   6.337399   6.327033   3.298709   5.214889   3.399476
                   46         47         48         49
    46  O    0.000000
    47  H    0.978931   0.000000
    48  H    0.977973   1.614561   0.000000
    49  Mo   2.171471   2.828742   2.851413   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.626322   -2.512595    2.227453
      2          6           0       -4.197559   -3.091534    0.850286
      3          6           0       -2.810724   -2.669794    0.454400
      4          6           0       -2.358709   -1.690509   -0.411946
      5          7           0       -1.648916   -3.211150    1.025104
      6          6           0       -0.550950   -2.573052    0.520554
      7          7           0       -0.946157   -1.625547   -0.363415
      8          6           0       -2.865948    4.255082    2.016526
      9          6           0       -2.669782    4.331669    0.476976
     10          6           0       -1.570368    3.430556   -0.011773
     11          6           0       -1.590675    2.128646   -0.476118
     12          7           0       -0.211167    3.783087    0.011146
     13          6           0        0.543447    2.732374   -0.421626
     14          7           0       -0.270527    1.691988   -0.730230
     15          6           0        4.061130   -0.029983    3.449006
     16          6           0        4.828620   -0.393719    2.160620
     17          6           0        3.941095   -0.467285    0.947035
     18          6           0        2.581739   -0.263751    0.783836
     19          7           0        4.415828   -0.789198   -0.333918
     20          6           0        3.377603   -0.775992   -1.223943
     21          7           0        2.232691   -0.457020   -0.576796
     22          1           0       -5.646704   -2.833188    2.462350
     23          1           0       -4.607699   -1.416578    2.218651
     24          1           0       -3.974102   -2.861033    3.038154
     25          1           0       -4.897726   -2.753329    0.078717
     26          1           0       -4.265097   -4.187660    0.872961
     27          1           0       -2.944660   -1.043247   -1.045200
     28          1           0       -1.628734   -3.964975    1.703531
     29          1           0        0.467437   -2.796461    0.793730
     30          1           0       -3.120598    3.236632    2.332259
     31          1           0       -3.682500    4.918903    2.319729
     32          1           0       -1.963929    4.567326    2.557368
     33          1           0       -3.602302    4.047067   -0.022677
     34          1           0       -2.463680    5.368966    0.180907
     35          1           0       -2.444375    1.487735   -0.623170
     36          1           0        0.151966    4.683885    0.304859
     37          1           0        1.618448    2.741322   -0.500503
     38          1           0        3.580553    0.952846    3.367424
     39          1           0        3.295226   -0.778807    3.685903
     40          1           0        4.754471    0.011290    4.294727
     41          1           0        5.334988   -1.360277    2.297395
     42          1           0        5.621245    0.348106    1.985123
     43          1           0        1.851295    0.003248    1.530425
     44          1           0        5.380546   -1.003523   -0.563988
     45          1           0        3.469753   -0.996945   -2.275140
     46          8           0       -0.353213   -0.633999   -3.399935
     47          1           0       -0.692259   -1.503263   -3.696134
     48          1           0       -0.265644   -0.014072   -4.151236
     49         42           0        0.284332   -0.237804   -1.362325
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1885179      0.1489154      0.1179993
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.9085511809 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12988 LenP2D=   51050.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.68D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000566   -0.000050   -0.000160 Ang=   0.07 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587217     A.U. after   14 cycles
            NFock= 14  Conv=0.44D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12988 LenP2D=   51050.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001052   -0.000007335   -0.000009847
      3        6           0.000017573   -0.000008855   -0.000004595
      4        6           0.000008827    0.000039181    0.000018346
      5        7          -0.000026140   -0.000017659    0.000003263
      6        6          -0.000016416    0.000027434   -0.000028832
      7        7           0.000001381   -0.000030532    0.000013104
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000580    0.000001814    0.000009270
     10        6          -0.000017929    0.000004478   -0.000024106
     11        6           0.000034133   -0.000002398    0.000006544
     12        7          -0.000014179    0.000015157    0.000022885
     13        6           0.000010001   -0.000038067   -0.000021914
     14        7          -0.000024440    0.000016774    0.000006090
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000003468   -0.000001148   -0.000000394
     17        6           0.000016560   -0.000021623   -0.000011166
     18        6          -0.000015540    0.000037595   -0.000003978
     19        7          -0.000002451   -0.000014178    0.000002339
     20        6           0.000021087   -0.000000528    0.000036089
     21        7          -0.000031939    0.000005515   -0.000071586
     22        1          -0.000003314   -0.000000676    0.000001330
     23        1          -0.000001144   -0.000003377   -0.000001702
     24        1           0.000002073   -0.000002375   -0.000003467
     25        1          -0.000001088   -0.000008167    0.000000298
     26        1           0.000001458    0.000001742    0.000005417
     27        1          -0.000000824   -0.000008112   -0.000009434
     28        1          -0.000000233   -0.000001238   -0.000001054
     29        1          -0.000001073    0.000001262    0.000010494
     30        1           0.000001126    0.000004041    0.000002238
     31        1          -0.000001259    0.000001641    0.000000070
     32        1           0.000003778   -0.000001441    0.000001660
     33        1           0.000001107   -0.000003723    0.000005986
     34        1           0.000000921    0.000000348   -0.000005631
     35        1          -0.000003132    0.000000306    0.000001584
     36        1           0.000000320   -0.000000969    0.000000058
     37        1           0.000005083   -0.000002560    0.000004833
     38        1           0.000002871    0.000003015    0.000000664
     39        1           0.000002106    0.000000860   -0.000004735
     40        1          -0.000001888    0.000003986    0.000003632
     41        1           0.000003305    0.000008321    0.000000089
     42        1          -0.000001038    0.000002181    0.000006889
     43        1           0.000002868   -0.000004769    0.000000077
     44        1           0.000001948    0.000005375    0.000003244
     45        1          -0.000006800    0.000007319    0.000001666
     46        8          -0.000046351   -0.000036620   -0.000021819
     47        1          -0.000001131    0.000006207   -0.000012885
     48        1           0.000006643    0.000014015   -0.000008662
     49       42           0.000066311    0.000003298    0.000066712
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000071586 RMS     0.000016002

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000059859 RMS     0.000008868
 Search for a local minimum.
 Step number  38 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38
 DE= -1.12D-06 DEPred=-3.87D-07 R= 2.89D+00
 TightC=F SS=  1.41D+00  RLast= 2.41D-02 DXNew= 3.8143D-01 7.2248D-02
 Trust test= 2.89D+00 RLast= 2.41D-02 DXMaxT set to 2.27D-01
 ITU=  1  0 -1 -1 -1  0  0  0  0  1  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00017   0.00090   0.00118   0.00231   0.00232
     Eigenvalues ---    0.00234   0.00259   0.00349   0.00442   0.00548
     Eigenvalues ---    0.00742   0.00987   0.01272   0.01372   0.01450
     Eigenvalues ---    0.01461   0.01504   0.01638   0.01850   0.01859
     Eigenvalues ---    0.01894   0.01948   0.01995   0.02112   0.02252
     Eigenvalues ---    0.02273   0.02462   0.02618   0.02635   0.03771
     Eigenvalues ---    0.04007   0.04060   0.04137   0.04275   0.04499
     Eigenvalues ---    0.04662   0.05063   0.05311   0.05329   0.05345
     Eigenvalues ---    0.05358   0.05380   0.05432   0.05558   0.05560
     Eigenvalues ---    0.05575   0.09370   0.09411   0.09465   0.09792
     Eigenvalues ---    0.11581   0.12085   0.12843   0.12925   0.13019
     Eigenvalues ---    0.14404   0.14551   0.14999   0.15756   0.15914
     Eigenvalues ---    0.15973   0.15984   0.15992   0.15996   0.15996
     Eigenvalues ---    0.15999   0.16001   0.16001   0.16004   0.16005
     Eigenvalues ---    0.16015   0.16028   0.16041   0.16046   0.16076
     Eigenvalues ---    0.16253   0.16427   0.17420   0.18893   0.20463
     Eigenvalues ---    0.22226   0.22864   0.22950   0.23124   0.23294
     Eigenvalues ---    0.23866   0.24311   0.24680   0.24948   0.25653
     Eigenvalues ---    0.26207   0.27420   0.27571   0.28122   0.32089
     Eigenvalues ---    0.32137   0.32991   0.33719   0.33764   0.33778
     Eigenvalues ---    0.33835   0.33846   0.33926   0.34028   0.34054
     Eigenvalues ---    0.34094   0.34101   0.34158   0.34209   0.34263
     Eigenvalues ---    0.34327   0.34413   0.35766   0.36099   0.36206
     Eigenvalues ---    0.36342   0.36404   0.36410   0.39026   0.40159
     Eigenvalues ---    0.40634   0.42759   0.42975   0.43069   0.45313
     Eigenvalues ---    0.45398   0.45437   0.45573   0.45587   0.45843
     Eigenvalues ---    0.49617   0.50037   0.50898   0.53112   0.54300
     Eigenvalues ---    0.54597   0.55064   0.596541000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-6.60927388D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.01088    1.37107   -1.81017   -0.77113    1.19935
 Iteration  1 RMS(Cart)=  0.00786616 RMS(Int)=  0.00002525
 Iteration  2 RMS(Cart)=  0.00004111 RMS(Int)=  0.00000172
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000172
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00001   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00002   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00001   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00001   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00001   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93705   0.00001   0.00000   0.00005   0.00005   2.93710
    R2        2.06935   0.00000   0.00000   0.00001   0.00001   2.06936
    R3        2.07154   0.00000   0.00001  -0.00001   0.00000   2.07154
    R4        2.07357   0.00000  -0.00001   0.00000  -0.00001   2.07355
    R5        2.83956   0.00000   0.00004  -0.00002   0.00002   2.83958
    R6        2.07003   0.00000   0.00000  -0.00001   0.00000   2.07003
    R7        2.07575   0.00000  -0.00001  -0.00001  -0.00002   2.07573
    R8        2.61430   0.00001   0.00002  -0.00001   0.00001   2.61431
    R9        2.65139  -0.00002  -0.00007  -0.00001  -0.00008   2.65131
   R10        2.67373  -0.00001   0.00007  -0.00002   0.00005   2.67378
   R11        2.03819   0.00000  -0.00001   0.00001   0.00000   2.03818
   R12        2.58227   0.00001   0.00001   0.00002   0.00003   2.58230
   R13        1.91686   0.00000   0.00000   0.00000   0.00000   1.91686
   R14        2.56011  -0.00003   0.00001  -0.00005  -0.00004   2.56007
   R15        2.03674   0.00000   0.00000   0.00000   0.00000   2.03675
   R16        3.98089   0.00001  -0.00005   0.00010   0.00005   3.98095
   R17        2.93642   0.00000  -0.00004  -0.00001  -0.00006   2.93636
   R18        2.07162   0.00000   0.00000  -0.00001  -0.00001   2.07161
   R19        2.06953   0.00000  -0.00002   0.00001  -0.00002   2.06951
   R20        2.07323   0.00000   0.00002   0.00003   0.00005   2.07328
   R21        2.84062   0.00001   0.00002  -0.00007  -0.00005   2.84057
   R22        2.07030   0.00000   0.00000  -0.00002  -0.00002   2.07029
   R23        2.07536   0.00000   0.00002   0.00002   0.00004   2.07540
   R24        2.61234   0.00000   0.00000  -0.00005  -0.00005   2.61229
   R25        2.65386   0.00000  -0.00002   0.00006   0.00004   2.65390
   R26        2.67116  -0.00001   0.00005   0.00000   0.00005   2.67121
   R27        2.03635   0.00000  -0.00004   0.00000  -0.00004   2.03631
   R28        2.57775   0.00003  -0.00004   0.00003  -0.00001   2.57774
   R29        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R30        2.56349  -0.00002   0.00000  -0.00004  -0.00003   2.56345
   R31        2.03699   0.00000  -0.00001   0.00002   0.00001   2.03700
   R32        3.97809   0.00000   0.00033  -0.00005   0.00028   3.97837
   R33        2.91611   0.00000  -0.00002   0.00001  -0.00001   2.91611
   R34        2.07316   0.00000   0.00001   0.00000   0.00001   2.07317
   R35        2.07308   0.00000   0.00001  -0.00001   0.00001   2.07308
   R36        2.06808   0.00000  -0.00002   0.00001  -0.00001   2.06807
   R37        2.84459   0.00002   0.00001   0.00001   0.00001   2.84460
   R38        2.07814  -0.00001   0.00001  -0.00001   0.00000   2.07814
   R39        2.07815   0.00000  -0.00001   0.00000  -0.00001   2.07813
   R40        2.61569   0.00002   0.00004   0.00000   0.00004   2.61573
   R41        2.65225  -0.00001  -0.00003   0.00002  -0.00001   2.65224
   R42        2.67949   0.00001  -0.00007   0.00003  -0.00004   2.67944
   R43        2.03725   0.00000  -0.00001   0.00001   0.00000   2.03725
   R44        2.58432   0.00000   0.00002  -0.00004  -0.00002   2.58430
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55733  -0.00001  -0.00001   0.00003   0.00002   2.55735
   R47        2.03734   0.00000   0.00000   0.00000   0.00000   2.03734
   R48        3.99140  -0.00001  -0.00002  -0.00014  -0.00015   3.99125
   R49        1.84991   0.00000   0.00002  -0.00002   0.00000   1.84991
   R50        1.84810   0.00001  -0.00002   0.00000  -0.00003   1.84807
   R51        4.10349   0.00006   0.00001   0.00042   0.00043   4.10392
    A1        1.91567   0.00000   0.00004   0.00001   0.00005   1.91571
    A2        1.93974   0.00000   0.00001  -0.00003  -0.00002   1.93972
    A3        1.95239  -0.00001  -0.00008  -0.00003  -0.00011   1.95228
    A4        1.88627   0.00000  -0.00002   0.00001  -0.00001   1.88626
    A5        1.87802   0.00000   0.00006   0.00001   0.00008   1.87810
    A6        1.88949   0.00000  -0.00001   0.00003   0.00002   1.88950
    A7        1.96439  -0.00002  -0.00016  -0.00014  -0.00030   1.96409
    A8        1.91005   0.00000   0.00006   0.00000   0.00006   1.91011
    A9        1.91395   0.00001  -0.00003   0.00003   0.00000   1.91395
   A10        1.89409   0.00001   0.00011   0.00007   0.00019   1.89428
   A11        1.92012   0.00001   0.00004   0.00003   0.00007   1.92019
   A12        1.85807   0.00000   0.00000   0.00001   0.00001   1.85807
   A13        2.29859   0.00001  -0.00013   0.00004  -0.00009   2.29850
   A14        2.15171  -0.00001   0.00008  -0.00007   0.00001   2.15172
   A15        1.83102   0.00000   0.00001   0.00002   0.00003   1.83104
   A16        1.91476   0.00000   0.00001  -0.00003  -0.00002   1.91474
   A17        2.23315   0.00000  -0.00002  -0.00001  -0.00003   2.23312
   A18        2.13526   0.00000   0.00001   0.00004   0.00005   2.13531
   A19        1.91238  -0.00001   0.00000  -0.00001  -0.00001   1.91237
   A20        2.18372   0.00000   0.00000   0.00001   0.00001   2.18373
   A21        2.18706   0.00000   0.00000   0.00000   0.00000   2.18706
   A22        1.91041   0.00001   0.00003  -0.00002   0.00002   1.91042
   A23        2.17588  -0.00001   0.00002  -0.00005  -0.00003   2.17585
   A24        2.19690   0.00000  -0.00005   0.00007   0.00001   2.19691
   A25        1.85616   0.00000  -0.00005   0.00004  -0.00002   1.85615
   A26        2.21072  -0.00002  -0.00018  -0.00016  -0.00034   2.21038
   A27        2.21397   0.00002   0.00028   0.00005   0.00032   2.21429
   A28        1.93957   0.00000   0.00007   0.00005   0.00012   1.93969
   A29        1.91618   0.00000  -0.00002  -0.00002  -0.00004   1.91614
   A30        1.95045   0.00000  -0.00001   0.00009   0.00008   1.95053
   A31        1.88619   0.00000   0.00005   0.00002   0.00007   1.88626
   A32        1.88958   0.00000  -0.00004  -0.00004  -0.00008   1.88950
   A33        1.87971   0.00000  -0.00005  -0.00011  -0.00016   1.87956
   A34        1.96592   0.00002   0.00025   0.00007   0.00033   1.96625
   A35        1.90880  -0.00001   0.00001   0.00001   0.00002   1.90882
   A36        1.91489   0.00000  -0.00005   0.00005  -0.00001   1.91488
   A37        1.89497   0.00000  -0.00017  -0.00021  -0.00038   1.89459
   A38        1.91909  -0.00001  -0.00002   0.00004   0.00003   1.91912
   A39        1.85683   0.00000  -0.00004   0.00003  -0.00001   1.85683
   A40        2.29567   0.00001  -0.00003   0.00000  -0.00003   2.29564
   A41        2.15565  -0.00001   0.00010  -0.00002   0.00008   2.15573
   A42        1.82979  -0.00001  -0.00002   0.00000  -0.00001   1.82978
   A43        1.91516   0.00001   0.00003   0.00001   0.00004   1.91520
   A44        2.23650  -0.00001  -0.00005  -0.00007  -0.00011   2.23639
   A45        2.13133   0.00000   0.00001   0.00006   0.00007   2.13139
   A46        1.91439   0.00000   0.00000  -0.00003  -0.00003   1.91436
   A47        2.18212   0.00000   0.00000   0.00007   0.00007   2.18218
   A48        2.18667   0.00000   0.00000  -0.00003  -0.00004   2.18664
   A49        1.90814   0.00000   0.00006   0.00001   0.00006   1.90821
   A50        2.17550   0.00000  -0.00004  -0.00001  -0.00005   2.17545
   A51        2.19954   0.00000  -0.00001   0.00000  -0.00001   2.19953
   A52        1.85728   0.00000  -0.00007   0.00001  -0.00006   1.85722
   A53        2.19362   0.00001   0.00002  -0.00013  -0.00011   2.19351
   A54        2.23093  -0.00002   0.00010   0.00011   0.00021   2.23114
   A55        1.94652   0.00000  -0.00001   0.00000   0.00000   1.94652
   A56        1.94619  -0.00001  -0.00002  -0.00002  -0.00004   1.94615
   A57        1.91665   0.00001   0.00003   0.00001   0.00004   1.91669
   A58        1.89836   0.00000  -0.00003   0.00002  -0.00001   1.89835
   A59        1.87676   0.00000   0.00002  -0.00002   0.00000   1.87675
   A60        1.87673   0.00000   0.00001   0.00000   0.00001   1.87674
   A61        1.97294   0.00001  -0.00004   0.00002  -0.00002   1.97292
   A62        1.90958  -0.00001  -0.00003  -0.00002  -0.00005   1.90953
   A63        1.90997   0.00000   0.00005   0.00001   0.00006   1.91003
   A64        1.90583   0.00000  -0.00006  -0.00001  -0.00007   1.90577
   A65        1.90633   0.00000   0.00009   0.00000   0.00009   1.90642
   A66        1.85549   0.00000   0.00000   0.00000  -0.00001   1.85548
   A67        2.30085   0.00001   0.00001  -0.00001   0.00000   2.30085
   A68        2.15028   0.00000   0.00002  -0.00001   0.00001   2.15029
   A69        1.83206  -0.00001  -0.00003   0.00002  -0.00001   1.83205
   A70        1.91225   0.00001   0.00004  -0.00003   0.00001   1.91225
   A71        2.23976  -0.00001   0.00004  -0.00001   0.00003   2.23979
   A72        2.13118   0.00000  -0.00008   0.00004  -0.00004   2.13114
   A73        1.91238   0.00000   0.00000   0.00001   0.00000   1.91238
   A74        2.18583   0.00000  -0.00002   0.00000  -0.00003   2.18581
   A75        2.18497   0.00000   0.00002   0.00000   0.00002   2.18499
   A76        1.91064   0.00002   0.00001  -0.00001   0.00000   1.91064
   A77        2.17450   0.00000  -0.00005   0.00003  -0.00002   2.17448
   A78        2.19800  -0.00002   0.00004  -0.00002   0.00001   2.19802
   A79        1.85745  -0.00002  -0.00002   0.00001   0.00000   1.85745
   A80        2.17707  -0.00002   0.00000   0.00013   0.00013   2.17721
   A81        2.24853   0.00004   0.00002  -0.00014  -0.00012   2.24841
   A82        1.94061   0.00000  -0.00009   0.00004  -0.00006   1.94056
   A83        2.15032   0.00002   0.00004   0.00003   0.00007   2.15039
   A84        2.18820  -0.00002   0.00006  -0.00005   0.00001   2.18822
   A85        1.88342  -0.00001  -0.00044  -0.00076  -0.00119   1.88223
   A86        1.86930   0.00003   0.00065   0.00027   0.00091   1.87021
   A87        1.72466  -0.00002  -0.00015   0.00065   0.00050   1.72516
   A88        1.79939   0.00000  -0.00018   0.00029   0.00012   1.79951
   A89        1.95156   0.00000   0.00001   0.00051   0.00052   1.95208
   A90        2.21539   0.00000   0.00006  -0.00105  -0.00099   2.21441
    D1        3.12470   0.00000   0.00018   0.00004   0.00021   3.12491
    D2        1.01716   0.00000   0.00010   0.00003   0.00013   1.01729
    D3       -1.01498   0.00000   0.00009   0.00000   0.00009  -1.01489
    D4        1.03910   0.00000   0.00017   0.00004   0.00021   1.03931
    D5       -1.06843   0.00000   0.00009   0.00004   0.00013  -1.06831
    D6       -3.10057   0.00000   0.00008   0.00001   0.00009  -3.10048
    D7       -1.07516   0.00000   0.00023   0.00004   0.00027  -1.07489
    D8        3.10049   0.00000   0.00015   0.00004   0.00019   3.10068
    D9        1.06835   0.00000   0.00015   0.00001   0.00015   1.06850
   D10       -1.75490   0.00001   0.00467   0.00051   0.00518  -1.74971
   D11        1.31046   0.00000   0.00393   0.00027   0.00419   1.31465
   D12        0.36177   0.00000   0.00472   0.00047   0.00519   0.36697
   D13       -2.85606   0.00000   0.00397   0.00023   0.00420  -2.85186
   D14        2.38825   0.00001   0.00480   0.00055   0.00535   2.39359
   D15       -0.82958   0.00001   0.00405   0.00030   0.00435  -0.82523
   D16        3.06674   0.00000  -0.00071  -0.00020  -0.00091   3.06583
   D17       -0.06864  -0.00001  -0.00071  -0.00064  -0.00134  -0.06998
   D18       -0.00891   0.00000  -0.00007   0.00001  -0.00005  -0.00897
   D19        3.13889  -0.00001  -0.00006  -0.00042  -0.00048   3.13841
   D20       -3.07829   0.00000   0.00064   0.00017   0.00082  -3.07747
   D21        0.06989   0.00000   0.00041   0.00033   0.00073   0.07063
   D22        0.00442   0.00000   0.00006  -0.00002   0.00005   0.00447
   D23       -3.13058   0.00000  -0.00018   0.00014  -0.00004  -3.13062
   D24        0.01023   0.00000   0.00005  -0.00001   0.00004   0.01027
   D25       -3.06170   0.00000  -0.00063   0.00109   0.00045  -3.06124
   D26       -3.13716   0.00000   0.00005   0.00040   0.00044  -3.13672
   D27        0.07410   0.00000  -0.00064   0.00149   0.00085   0.07495
   D28        0.00189   0.00000  -0.00003   0.00001  -0.00002   0.00187
   D29        3.14082   0.00000  -0.00026   0.00009  -0.00017   3.14065
   D30        3.13688   0.00000   0.00020  -0.00014   0.00006   3.13694
   D31       -0.00738   0.00000  -0.00002  -0.00006  -0.00009  -0.00747
   D32       -0.00728   0.00000  -0.00001   0.00000  -0.00001  -0.00729
   D33        3.06447   0.00000   0.00065  -0.00111  -0.00046   3.06401
   D34        3.13702   0.00001   0.00022  -0.00008   0.00014   3.13716
   D35       -0.07442   0.00000   0.00088  -0.00119  -0.00031  -0.07472
   D36        1.02776  -0.00001  -0.00053  -0.00031  -0.00084   1.02692
   D37        2.95466   0.00000  -0.00063  -0.00019  -0.00082   2.95384
   D38       -1.00461   0.00001  -0.00032  -0.00090  -0.00123  -1.00584
   D39       -2.03026   0.00000  -0.00133   0.00101  -0.00033  -2.03058
   D40       -0.10336   0.00000  -0.00143   0.00113  -0.00031  -0.10366
   D41        2.22056   0.00001  -0.00112   0.00041  -0.00071   2.21984
   D42       -1.04494   0.00000   0.00078   0.00025   0.00103  -1.04390
   D43        1.06385   0.00000   0.00073   0.00005   0.00078   1.06463
   D44        3.09432   0.00000   0.00066   0.00012   0.00078   3.09510
   D45       -3.13065   0.00000   0.00068   0.00021   0.00090  -3.12975
   D46       -1.02186   0.00000   0.00064   0.00000   0.00064  -1.02122
   D47        1.00861   0.00000   0.00057   0.00007   0.00064   1.00925
   D48        1.06799   0.00000   0.00077   0.00030   0.00107   1.06906
   D49       -3.10641   0.00000   0.00073   0.00009   0.00082  -3.10559
   D50       -1.07594   0.00000   0.00065   0.00016   0.00082  -1.07512
   D51        1.61323   0.00000   0.00315   0.00727   0.01041   1.62364
   D52       -1.44818   0.00001   0.00220   0.00753   0.00973  -1.43845
   D53       -0.50346   0.00000   0.00309   0.00735   0.01044  -0.49302
   D54        2.71832   0.00000   0.00214   0.00761   0.00975   2.72808
   D55       -2.52838   0.00000   0.00324   0.00741   0.01065  -2.51773
   D56        0.69340   0.00001   0.00230   0.00767   0.00997   0.70336
   D57       -3.07074  -0.00001  -0.00070   0.00009  -0.00061  -3.07135
   D58        0.04980   0.00000  -0.00104   0.00025  -0.00079   0.04901
   D59        0.00170  -0.00001   0.00012  -0.00013  -0.00002   0.00169
   D60        3.12225   0.00000  -0.00022   0.00002  -0.00020   3.12205
   D61        3.07913   0.00000   0.00064  -0.00011   0.00054   3.07967
   D62       -0.06326   0.00000   0.00092  -0.00011   0.00082  -0.06245
   D63       -0.00039   0.00001  -0.00009   0.00010   0.00001  -0.00038
   D64        3.14040   0.00000   0.00019   0.00010   0.00029   3.14069
   D65       -0.00240   0.00001  -0.00011   0.00012   0.00002  -0.00238
   D66        3.08688   0.00001   0.00089  -0.00018   0.00071   3.08758
   D67       -3.12445   0.00000   0.00021  -0.00002   0.00019  -3.12426
   D68       -0.03517   0.00000   0.00121  -0.00033   0.00088  -0.03429
   D69       -0.00111   0.00000   0.00002  -0.00002   0.00000  -0.00111
   D70        3.14101   0.00000   0.00037  -0.00005   0.00032   3.14133
   D71        3.14128   0.00000  -0.00026  -0.00002  -0.00028   3.14101
   D72        0.00022   0.00000   0.00009  -0.00005   0.00004   0.00026
   D73        0.00212  -0.00001   0.00005  -0.00006  -0.00001   0.00210
   D74       -3.08568  -0.00001  -0.00097   0.00026  -0.00071  -3.08639
   D75       -3.14002   0.00000  -0.00030  -0.00003  -0.00033  -3.14035
   D76        0.05537  -0.00001  -0.00132   0.00029  -0.00103   0.05434
   D77       -0.66814   0.00001   0.00202  -0.00043   0.00159  -0.66655
   D78       -2.64231  -0.00001   0.00156  -0.00057   0.00098  -2.64133
   D79        1.21037  -0.00001   0.00162   0.00017   0.00179   1.21216
   D80        2.40991   0.00002   0.00323  -0.00081   0.00241   2.41232
   D81        0.43573  -0.00001   0.00276  -0.00095   0.00181   0.43754
   D82       -1.99477  -0.00001   0.00282  -0.00021   0.00262  -1.99215
   D83       -1.06056   0.00000  -0.00007  -0.00013  -0.00020  -1.06076
   D84        3.09474   0.00000   0.00006  -0.00012  -0.00006   3.09468
   D85        1.06823   0.00000   0.00006  -0.00011  -0.00006   1.06818
   D86        1.06554   0.00000  -0.00012  -0.00012  -0.00024   1.06530
   D87       -1.06234   0.00000   0.00001  -0.00011  -0.00011  -1.06245
   D88       -3.08885   0.00000   0.00000  -0.00010  -0.00010  -3.08895
   D89       -3.13923   0.00000  -0.00010  -0.00012  -0.00022  -3.13945
   D90        1.01608   0.00000   0.00002  -0.00011  -0.00009   1.01599
   D91       -1.01043   0.00000   0.00002  -0.00010  -0.00008  -1.01051
   D92        0.00590   0.00001  -0.00093   0.00033  -0.00060   0.00530
   D93       -3.13461   0.00001  -0.00032   0.00022  -0.00010  -3.13471
   D94        2.13588   0.00001  -0.00104   0.00032  -0.00073   2.13516
   D95       -1.00463   0.00000  -0.00043   0.00020  -0.00023  -1.00486
   D96       -2.12494   0.00001  -0.00103   0.00031  -0.00072  -2.12567
   D97        1.01773   0.00001  -0.00042   0.00019  -0.00022   1.01751
   D98        3.14130   0.00001   0.00041   0.00008   0.00049  -3.14140
   D99        0.00234   0.00000   0.00105  -0.00025   0.00081   0.00315
   D100      -0.00123   0.00001  -0.00012   0.00018   0.00006  -0.00117
   D101      -3.14019   0.00000   0.00052  -0.00015   0.00038  -3.13981
   D102      -3.14149   0.00000  -0.00041  -0.00005  -0.00046   3.14123
   D103       0.00505   0.00000  -0.00024  -0.00015  -0.00039   0.00466
   D104       0.00094   0.00000   0.00007  -0.00014  -0.00008   0.00085
   D105      -3.13571   0.00000   0.00024  -0.00024   0.00000  -3.13571
   D106       0.00109  -0.00001   0.00014  -0.00015  -0.00001   0.00108
   D107      -3.12473  -0.00001  -0.00031  -0.00020  -0.00052  -3.12525
   D108       3.14025   0.00000  -0.00046   0.00015  -0.00031   3.13994
   D109       0.01443   0.00000  -0.00091   0.00010  -0.00081   0.01361
   D110      -0.00028   0.00000   0.00002   0.00006   0.00008  -0.00020
   D111      -3.13255   0.00000   0.00032  -0.00006   0.00026  -3.13230
   D112       3.13636   0.00000  -0.00015   0.00015   0.00000   3.13636
   D113       0.00409   0.00000   0.00015   0.00003   0.00018   0.00427
   D114      -0.00048   0.00000  -0.00010   0.00006  -0.00004  -0.00052
   D115       3.12447   0.00001   0.00038   0.00011   0.00050   3.12497
   D116       3.13163   0.00000  -0.00040   0.00018  -0.00022   3.13141
   D117      -0.02660   0.00001   0.00008   0.00023   0.00031  -0.02629
   D118      -1.05263   0.00000   0.00164  -0.00013   0.00151  -1.05112
   D119       0.93184   0.00000   0.00132  -0.00074   0.00058   0.93242
   D120      -3.07003   0.00000   0.00118  -0.00058   0.00060  -3.06943
   D121       2.10838   0.00000   0.00108  -0.00019   0.00089   2.10927
   D122      -2.19034   0.00000   0.00076  -0.00081  -0.00004  -2.19038
   D123       0.09098   0.00000   0.00062  -0.00065  -0.00003   0.09096
   D124      -0.49468  -0.00001  -0.00048  -0.00002  -0.00050  -0.49519
   D125      -2.47408   0.00000   0.00007   0.00034   0.00042  -2.47366
   D126       1.58694   0.00001   0.00030   0.00034   0.00064   1.58758
   D127       2.75221  -0.00001  -0.00065  -0.00026  -0.00091   2.75130
   D128       0.77281   0.00000  -0.00009   0.00010   0.00001   0.77282
   D129      -1.44935   0.00001   0.00013   0.00010   0.00023  -1.44912
         Item               Value     Threshold  Converged?
 Maximum Force            0.000060     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.045786     0.001800     NO 
 RMS     Displacement     0.007863     0.001200     NO 
 Predicted change in Energy=-3.337297D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.240599   -3.181571    1.623094
      3          6           0       -1.998396   -2.677132    0.944565
      4          6           0       -1.798255   -1.657660    0.031052
      5          7           0       -0.713865   -3.164762    1.228540
      6          6           0        0.212357   -2.457376    0.515078
      7          7           0       -0.414931   -1.515940   -0.230245
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.209573    4.313805    1.159013
     10          6           0       -1.201054    3.486664    0.411862
     11          6           0       -1.256748    2.194898   -0.077188
     12          7           0        0.109111    3.916153    0.144842
     13          6           0        0.801829    2.918969   -0.476834
     14          7           0       -0.005422    1.839667   -0.630455
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.707018   -0.013842    0.998679
     17          6           0        4.577628   -0.111822    0.008325
     18          6           0        3.207374    0.017987    0.155002
     19          7           0        4.772443   -0.379884   -1.355499
     20          6           0        3.563551   -0.407014   -1.994283
     21          7           0        2.575816   -0.166588   -1.100988
     22          1           0       -4.309878   -3.028688    3.520211
     23          1           0       -3.424133   -1.552774    3.092617
     24          1           0       -2.552234   -2.971660    3.713947
     25          1           0       -4.109957   -2.871440    1.033207
     26          1           0       -3.245341   -4.279963    1.630557
     27          1           0       -2.541111   -1.031661   -0.437546
     28          1           0       -0.506849   -3.929453    1.862037
     29          1           0        1.275716   -2.629600    0.550593
     30          1           0       -2.163133    3.172945    3.040755
     31          1           0       -2.809089    4.817452    3.196857
     32          1           0       -1.064244    4.569914    3.031080
     33          1           0       -3.213511    3.978434    0.876419
     34          1           0       -2.135457    5.364945    0.849537
     35          1           0       -2.087435    1.508994   -0.051772
     36          1           0        0.481516    4.830419    0.379372
     37          1           0        1.830502    2.991055   -0.790802
     38          1           0        4.691491    1.235480    2.493729
     39          1           0        4.570430   -0.515673    2.810385
     40          1           0        6.086976    0.341818    3.108936
     41          1           0        6.278703   -0.953223    0.989169
     42          1           0        6.403084    0.774588    0.677408
     43          1           0        2.647919    0.228155    1.052258
     44          1           0        5.671800   -0.534607   -1.799082
     45          1           0        3.431593   -0.600891   -3.046578
     46          8           0       -0.556909   -0.433534   -3.291165
     47          1           0       -0.908489   -1.314454   -3.533402
     48          1           0       -0.668904    0.205206   -4.023197
     49         42           0        0.493374   -0.042481   -1.430987
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554247   0.000000
     3  C    2.542378   1.502641   0.000000
     4  C    3.573103   2.633868   1.383433   0.000000
     5  N    3.287885   2.557409   1.403012   2.209352   0.000000
     6  C    4.419186   3.697981   2.262782   2.217293   1.366496
     7  N    4.585708   3.767439   2.288211   1.414901   2.221719
     8  C    6.996060   7.563151   7.106194   6.449800   7.635882
     9  C    7.315911   7.580175   6.997413   6.090967   7.626988
    10  C    7.035529   7.077583   6.237941   5.192854   6.719061
    11  C    6.158136   5.977713   5.032962   3.891934   5.543069
    12  N    7.992739   7.986456   6.967966   5.892231   7.210482
    13  C    7.819018   7.613640   6.417008   5.288092   6.497493
    14  N    6.730022   6.384175   5.182095   3.985365   5.385357
    15  C    9.117421   9.183288   7.947663   7.673504   6.972021
    16  C    9.690432   9.512322   8.152880   7.743872   7.156038
    17  C    8.901313   8.553100   7.120495   6.560641   6.229708
    18  C    7.686902   7.346348   5.914991   5.280101   5.163186
    19  N    9.555769   8.996128   7.510786   6.835884   6.673259
    20  C    8.888204   8.190240   6.687713   5.866434   6.023956
    21  N    7.689336   7.095170   5.604510   4.757868   5.023719
    22  H    1.095057   2.183068   3.478576   4.512449   4.266331
    23  H    1.096211   2.201401   2.812656   3.468092   3.663174
    24  H    1.097277   2.211238   2.839535   3.982310   3.097440
    25  H    2.179213   1.095413   2.122335   2.796703   3.414328
    26  H    2.184270   1.098427   2.143484   3.395430   2.795293
    27  H    3.958248   3.059025   2.216381   1.078561   3.265699
    28  H    3.375547   2.844260   2.152853   3.190812   1.014360
    29  H    5.300202   4.674616   3.298073   3.265561   2.168973
    30  H    5.947870   6.599286   6.216475   5.703174   6.749151
    31  H    7.488679   8.163781   7.867582   7.278131   8.484102
    32  H    7.581845   8.173400   7.599070   6.951375   7.949662
    33  H    6.984123   7.198884   6.765923   5.872235   7.576112
    34  H    8.409828   8.652322   8.043807   7.078178   8.655661
    35  H    5.361465   5.112374   4.303983   3.180909   5.036853
    36  H    8.839880   8.921489   7.926710   6.885771   8.128526
    37  H    8.599103   8.345314   7.056933   5.954315   6.960289
    38  H    8.979876   9.120658   7.903355   7.520095   7.083834
    39  H    8.239787   8.338396   7.162588   7.041944   6.119124
    40  H    9.931978  10.080955   8.897854   8.697594   7.879304
    41  H   10.029894   9.797169   8.454834   8.164035   7.337862
    42  H   10.642301  10.466429   9.086837   8.578785   8.153109
    43  H    6.982441   6.828377   5.480925   4.936357   4.779598
    44  H   10.499676   9.906996   8.423177   7.772538   7.540618
    45  H    9.387781   8.543061   7.051580   6.159535   6.483432
    46  O    7.310056   6.237295   5.005300   3.751873   5.283179
    47  H    7.182623   5.959389   4.805932   3.689825   5.112496
    48  H    8.118550   7.068555   5.895259   4.602460   6.240148
    49  Mo   6.491272   5.755332   4.335153   3.161949   4.275412
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354732   0.000000
     8  C    7.369590   6.634739   0.000000
     9  C    7.220062   6.255934   1.553855   0.000000
    10  C    6.110646   5.104540   2.544315   1.503166   0.000000
    11  C    4.914540   3.808202   3.520496   2.631698   1.382364
    12  N    6.385108   5.470187   3.355919   2.561829   1.404384
    13  C    5.498768   4.605402   4.457523   3.700014   2.263537
    14  N    4.452443   3.404109   4.568548   3.765878   2.286604
    15  C    6.026717   6.492824   8.270319   8.555786   7.462944
    16  C    6.032912   6.422212   8.990800   9.023672   7.766554
    17  C    4.981366   5.191734   8.353831   8.183909   6.819466
    18  C    3.902204   3.952523   7.186018   6.986087   5.615330
    19  N    5.348777   5.428229   9.164989   8.780777   7.331878
    20  C    4.661692   4.491086   8.649428   8.096812   6.606945
    21  N    3.666785   3.394629   7.413176   6.934081   5.468063
    22  H    5.459655   5.614708   7.627161   7.993669   7.859798
    23  H    4.548194   4.483087   5.936757   6.295294   6.125721
    24  H    4.259133   4.716338   7.268955   7.728073   7.378306
    25  H    4.372906   4.133632   7.560800   7.433373   7.019492
    26  H    4.064701   4.371914   8.639295   8.668795   8.123103
    27  H    3.243723   2.190466   6.128019   5.588643   4.788790
    28  H    2.120983   3.195488   8.324576   8.446587   7.588394
    29  H    1.077801   2.169847   7.900396   7.792836   6.600176
    30  H    6.612300   5.978402   1.096248   2.201061   2.816930
    31  H    8.321310   7.588734   1.095136   2.183091   3.480369
    32  H    7.572501   6.935089   1.097132   2.209526   2.837684
    33  H    7.299780   6.264575   2.178018   1.095548   2.123119
    34  H    8.173910   7.174449   2.184484   1.098255   2.143037
    35  H    4.619789   3.461119   3.855494   3.057431   2.216259
    36  H    7.294026   6.438285   3.487627   2.848980   2.153549
    37  H    5.831733   5.066477   5.357220   4.676928   3.298843
    38  H    6.133097   6.408267   7.367206   7.673476   6.642596
    39  H    5.294473   5.924508   8.130638   8.486421   7.421701
    40  H    7.005336   7.541630   9.014631   9.402745   8.383296
    41  H    6.267998   6.827032   9.943519   9.991060   8.717377
    42  H    6.985488   7.249529   9.341981   9.323940   8.077672
    43  H    3.665051   3.750697   6.371295   6.348163   5.083561
    44  H    6.233610   6.361804  10.114809   9.714601   8.264080
    45  H    5.147369   4.854358   9.282514   8.582773   7.080278
    46  O    4.378949   3.249768   7.724488   6.713615   5.430957
    47  H    4.353476   3.345899   8.405970   7.442371   6.221048
    48  H    5.334970   4.172928   7.945619   6.790402   5.542644
    49  Mo   3.114138   2.106627   6.449010   5.743801   4.326897
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208526   0.000000
    13  C    2.218498   1.364080   0.000000
    14  N    1.413545   2.219459   1.356520   0.000000
    15  C    7.212213   6.682873   5.918350   6.261638   0.000000
    16  C    7.384447   6.892784   5.902491   6.222664   1.543138
    17  C    6.274410   6.017547   4.865978   5.022022   2.542721
    18  C    4.972046   4.979462   3.821199   3.775913   3.057172
    19  N    6.679426   6.515645   5.236436   5.317903   3.874615
    20  C    5.803489   5.932856   4.581694   4.432287   4.781206
    21  N    4.616637   4.930061   3.613484   3.302916   4.442110
    22  H    7.039086   8.896707   8.802303   7.710852  10.152117
    23  H    5.365656   7.147192   7.113102   6.087487   8.867043
    24  H    6.537914   8.201417   7.969435   6.964836   8.527314
    25  H    5.919592   8.041216   7.741751   6.466027   9.953211
    26  H    6.985322   8.979755   8.523221   7.284169   9.654574
    27  H    3.491437   5.643024   5.175352   3.835552   8.385162
    28  H    6.467660   8.054918   7.354172   6.304498   7.135609
    29  H    5.484822   6.661268   5.662755   4.796930   5.255987
    30  H    3.391117   3.755231   4.607487   4.462189   7.959046
    31  H    4.472910   4.317757   5.489897   5.601435   9.259848
    32  H    3.916514   3.183478   4.302709   4.688517   7.637858
    33  H    2.814123   3.402779   4.367690   4.139665   9.346021
    34  H    3.417623   2.762911   4.045949   4.376644   9.087167
    35  H    1.077568   3.264642   3.242923   2.186091   7.822608
    36  H    3.189980   1.014678   2.118803   3.193971   6.888689
    37  H    3.267143   2.166662   1.077934   2.173021   5.412466
    38  H    6.550698   5.805298   5.175698   5.673320   1.097075
    39  H    7.045657   6.830049   6.066707   6.190754   1.097028
    40  H    8.216786   7.569452   6.887107   7.303692   1.094374
    41  H    8.235946   7.904909   6.865799   7.064959   2.172193
    42  H    7.826859   7.054584   6.107758   6.626753   2.172558
    43  H    4.515546   4.568401   3.603700   3.531107   2.926700
    44  H    7.643291   7.384552   6.114912   6.263682   4.335040
    45  H    6.214037   6.451956   5.090055   4.858709   5.835257
    46  O    4.210473   5.582966   4.583220   3.542734   8.170191
    47  H    4.937839   6.474893   5.494513   4.380766   8.706766
    48  H    4.458187   5.634624   4.701517   3.823921   8.745120
    49  Mo   3.146675   4.278046   3.126618   2.105262   6.120194
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505298   0.000000
    18  C    2.638376   1.384183   0.000000
    19  N    2.559212   1.403505   2.211188   0.000000
    20  C    3.702277   2.264052   2.219665   1.367553   0.000000
    21  N    3.773110   2.289285   1.417901   2.221585   1.353292
    22  H   10.760373   9.991457   8.781568  10.643179   9.963618
    23  H    9.493725   8.695825   7.421169   9.399216   8.718775
    24  H    9.183497   8.529082   7.401160   9.277256   8.750092
    25  H   10.224484   9.172786   7.916020   9.529470   8.609403
    26  H    9.936991   9.011319   7.892222   9.402766   8.631350
    27  H    8.433880   7.191755   5.873495   7.399697   6.330916
    28  H    7.395238   6.622874   5.682579   7.129018   6.621701
    29  H    5.165211   4.187586   3.301138   4.574003   4.080498
    30  H    8.732982   8.088460   6.864669   8.947170   8.423931
    31  H   10.034813   9.435469   8.275601  10.257479   9.739277
    32  H    8.425643   7.930096   6.873033   8.820968   8.452252
    33  H    9.773897   8.842264   7.578479   9.367596   8.567476
    34  H    9.510942   8.704489   7.590664   9.251180   8.595436
    35  H    8.010991   6.859572   5.504622   7.233636   6.275195
    36  H    7.152362   6.429740   5.535354   6.969152   6.524100
    37  H    5.221018   4.220563   3.410198   4.509670   3.999837
    38  H    2.197106   2.829385   3.025647   4.175225   4.910426
    39  H    2.196804   2.831022   3.032124   4.172989   4.910239
    40  H    2.173487   3.478176   4.137959   4.709568   5.742061
    41  H    1.099705   2.136274   3.327484   2.845172   4.070797
    42  H    1.099702   2.136746   3.325345   2.850352   4.073950
    43  H    3.069123   2.220170   1.078067   3.268119   3.243953
    44  H    2.846033   2.154688   3.193305   1.014666   2.121108
    45  H    4.678279   3.299245   3.268547   2.169441   1.078113
    46  O    7.603663   6.111760   5.123452   5.670245   4.319814
    47  H    8.123810   6.639852   5.685072   6.155459   4.815753
    48  H    8.119089   6.624182   5.702449   6.088284   4.733390
    49  Mo   5.752059   4.331000   3.144012   4.293015   3.142638
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.772678   0.000000
    23  H    7.450317   1.773613   0.000000
    24  H    7.572907   1.769208   1.777497   0.000000
    25  H    7.521342   2.499977   2.539765   3.102081   0.000000
    26  H    7.633286   2.503941   3.099539   2.555888   1.757362
    27  H    5.231773   4.772891   3.676049   4.582424   2.830050
    28  H    5.695743   4.245462   3.958975   2.920709   3.845613
    29  H    3.237963   6.338514   5.450690   4.977652   5.412659
    30  H    7.124897   6.580170   4.891342   6.193606   6.659953
    31  H    8.503490   7.994926   6.400697   7.810482   8.092757
    32  H    7.263503   8.277206   6.562025   7.717238   8.285024
    33  H    7.389700   7.569109   5.962394   7.536090   6.910063
    34  H    7.523198   9.072689   7.385589   8.824825   8.471743
    35  H    5.065012   6.187800   4.587850   5.871366   4.945299
    36  H    5.616728   9.725630   7.959958   9.010853   8.990426
    37  H    3.259205   9.619064   7.958549   8.663435   8.543121
    38  H    4.400439  10.013063   8.602114   8.465253   9.821680
    39  H    4.404450   9.256293   8.066491   7.588191   9.168267
    40  H    5.505468  10.937277   9.697986   9.272601  10.890873
    41  H    4.324225  11.082950   9.946305   9.459596  10.564363
    42  H    4.323943  11.718105  10.383835  10.171168  11.133021
    43  H    2.190317   8.069000   6.648653   6.660706   7.434833
    44  H    3.194978  11.582280  10.377927  10.196443  10.448226
    45  H    2.169400  10.437782   9.251852   9.334422   8.869894
    46  O    3.831724   8.198442   7.087055   7.713300   6.104731
    47  H    4.401661   8.016327   7.091501   7.613954   5.790296
    48  H    4.382437   8.978740   7.830491   8.573378   6.846446
    49  Mo   2.112077   7.516849   6.171777   6.657789   5.938511
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.914646   0.000000
    28  H    2.770520   4.221789   0.000000
    29  H    4.932543   4.254174   2.566523   0.000000
    30  H    7.661962   5.469932   7.387606   7.190002   0.000000
    31  H    9.241568   6.891504   9.142779   8.896457   1.773706
    32  H    9.221657   6.752047   8.597476   7.966256   1.777406
    33  H    8.292819   5.222995   8.416183   7.995339   2.537017
    34  H    9.739922   6.537408   9.490172   8.697024   3.099527
    35  H    6.138648   2.609516   5.978096   5.366711   3.512576
    36  H    9.922397   6.645871   8.939268   7.504129   4.101749
    37  H    9.192108   5.951305   7.771370   5.805074   5.537421
    38  H    9.703529   8.126673   7.355155   5.511999   7.144150
    39  H    8.754893   7.835133   6.191286   4.520009   7.681136
    40  H   10.518489   9.429096   7.954687   6.206663   8.722627
    41  H   10.108709   8.934808   7.460802   5.294570   9.617633
    42  H   10.933850   9.192621   8.442661   6.155849   9.204216
    43  H    7.442316   5.543707   5.281478   3.209575   5.980981
    44  H   10.261848   8.339828   7.943832   5.406988   9.927544
    45  H    8.943859   6.531906   7.119350   4.658659   9.088368
    46  O    6.800443   3.526749   6.227315   4.789607   7.461894
    47  H    6.396998   3.511375   6.009184   4.814497   8.057942
    48  H    7.662878   4.229881   7.194279   5.721646   7.806383
    49  Mo   6.427075   3.342678   5.191628   3.351404   6.114938
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770097   0.000000
    33  H    2.500389   3.100285   0.000000
    34  H    2.502687   2.557089   1.756513   0.000000
    35  H    4.692576   4.463197   2.868400   3.960180   0.000000
    36  H    4.332028   3.080388   3.824416   2.712069   4.221049
    37  H    6.384587   5.047686   5.403389   4.904579   4.253575
    38  H    8.341679   6.673505   8.522238   8.146353   7.246256
    39  H    9.113116   7.593514   9.193855   9.132115   7.524519
    40  H    9.958866   8.307996  10.232701   9.896722   8.841571
    41  H   10.989201   9.412402  10.697481  10.523157   8.782844
    42  H   10.370945   8.700876  10.138202   9.695756   8.553360
    43  H    7.445798   6.045392   6.960739   7.021994   5.028222
    44  H   11.203991   9.734520  10.318653  10.137710   8.211889
    45  H   10.357849   9.159023   8.973156   9.042288   6.624209
    46  O    8.645207   8.078531   6.625085   7.297917   4.075487
    47  H    9.301019   8.817169   7.264593   8.082696   4.635032
    48  H    8.830764   8.304806   6.687190   7.246877   4.414104
    49  Mo   7.479448   6.603817   5.935728   6.430536   3.312081
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563656   0.000000
    38  H    5.926043   4.696322   0.000000
    39  H    7.156099   5.724762   1.783666   0.000000
    40  H    7.682399   6.351692   1.767623   1.767579   0.000000
    41  H    8.211562   6.205813   3.094085   2.535049   2.491445
    42  H    7.183562   5.289317   2.537911   3.094024   2.489888
    43  H    5.130976   3.420330   2.696058   2.709306   4.008735
    44  H    7.776131   5.310601   4.745781   4.739258   5.002912
    45  H    7.066768   4.533662   5.971148   5.967264   6.769794
    46  O    6.500797   4.866144   7.987259   7.970274   9.257628
    47  H    7.416291   5.793214   8.613260   8.420228   9.787769
    48  H    6.488349   4.945338   8.500919   8.641073   9.824862
    49  Mo   5.198335   3.376401   5.887340   5.902164   7.214359
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760112   0.000000
    43  H    3.818668   3.813183   0.000000
    44  H    2.884080   2.895129   4.225612   0.000000
    45  H    4.951508   4.958808   4.254635   2.564989   0.000000
    46  O    8.081890   8.102508   5.438206   6.405727   3.999497
    47  H    8.499404   8.692187   6.004661   6.849542   4.425210
    48  H    8.644942   8.510752   6.063175   6.760069   4.291579
    49  Mo   6.336927   6.327528   3.298760   5.214766   3.399278
                   46         47         48         49
    46  O    0.000000
    47  H    0.978932   0.000000
    48  H    0.977958   1.614517   0.000000
    49  Mo   2.171700   2.829008   2.851630   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.624985   -2.507445    2.227086
      2          6           0       -4.194116   -3.094180    0.853850
      3          6           0       -2.807450   -2.672688    0.457072
      4          6           0       -2.355950   -1.694334   -0.410602
      5          7           0       -1.645441   -3.212314    1.028894
      6          6           0       -0.547802   -2.574089    0.523752
      7          7           0       -0.943441   -1.628190   -0.361711
      8          6           0       -2.866644    4.260681    2.013632
      9          6           0       -2.680658    4.323560    0.472229
     10          6           0       -1.578792    3.424790   -0.015226
     11          6           0       -1.595477    2.121999   -0.477165
     12          7           0       -0.220645    3.781563    0.005815
     13          6           0        0.536781    2.732379   -0.425734
     14          7           0       -0.274208    1.688915   -0.731715
     15          6           0        4.061388   -0.021616    3.449769
     16          6           0        4.829807   -0.384446    2.161684
     17          6           0        3.942671   -0.459912    0.947923
     18          6           0        2.582884   -0.259347    0.784471
     19          7           0        4.418238   -0.781298   -0.332847
     20          6           0        3.380085   -0.770755   -1.222977
     21          7           0        2.234407   -0.453954   -0.576093
     22          1           0       -5.645065   -2.828178    2.463127
     23          1           0       -4.608071   -1.411475    2.211534
     24          1           0       -3.972820   -2.849865    3.040380
     25          1           0       -4.894038   -2.761762    0.079552
     26          1           0       -4.260035   -4.190235    0.883186
     27          1           0       -2.942227   -1.048752   -1.045263
     28          1           0       -1.624886   -3.965100    1.708465
     29          1           0        0.470658   -2.796242    0.797692
     30          1           0       -3.111857    3.243609    2.341037
     31          1           0       -3.686036    4.921612    2.315442
     32          1           0       -1.963613    4.584798    2.545778
     33          1           0       -3.614394    4.028070   -0.018737
     34          1           0       -2.483220    5.359266    0.164831
     35          1           0       -2.447359    1.478221   -0.622075
     36          1           0        0.140051    4.683913    0.297763
     37          1           0        1.611704    2.744428   -0.505333
     38          1           0        3.579315    0.960456    3.367830
     39          1           0        3.296555   -0.771574    3.686552
     40          1           0        4.754378    0.020902    4.295707
     41          1           0        5.337661   -1.350163    2.298893
     42          1           0        5.621309    0.358563    1.986170
     43          1           0        1.851804    0.006683    1.530780
     44          1           0        5.383446   -0.993641   -0.562699
     45          1           0        3.472812   -0.992160   -2.274028
     46          8           0       -0.348743   -0.640339   -3.400045
     47          1           0       -0.685648   -1.510657   -3.695592
     48          1           0       -0.261892   -0.021087   -4.151966
     49         42           0        0.285681   -0.240180   -1.361992
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1885961      0.1488573      0.1180002
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.8972617219 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12992 LenP2D=   51051.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.68D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000694    0.000068   -0.000683 Ang=   0.11 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587243     A.U. after   13 cycles
            NFock= 13  Conv=0.49D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12992 LenP2D=   51051.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005733   -0.000011653   -0.000010478
      3        6          -0.000002389    0.000002869   -0.000001410
      4        6           0.000023822    0.000020405    0.000007138
      5        7          -0.000012033   -0.000010672    0.000013978
      6        6           0.000001031    0.000027770   -0.000024821
      7        7          -0.000018947   -0.000036065    0.000006262
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000003217    0.000006395    0.000003455
     10        6          -0.000023900   -0.000000007   -0.000023933
     11        6           0.000038372   -0.000007594    0.000014575
     12        7          -0.000008440    0.000016511    0.000024611
     13        6           0.000022397   -0.000038758   -0.000005206
     14        7          -0.000032627    0.000010219   -0.000015628
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000001125   -0.000001078   -0.000001060
     17        6          -0.000003184   -0.000026849    0.000001288
     18        6           0.000002929    0.000060222   -0.000000746
     19        7           0.000000113   -0.000019030    0.000002750
     20        6           0.000018769   -0.000001879    0.000031035
     21        7          -0.000026212   -0.000018969   -0.000068074
     22        1          -0.000002193   -0.000000835   -0.000000104
     23        1          -0.000000946   -0.000002051   -0.000003170
     24        1           0.000000923   -0.000001456   -0.000002928
     25        1          -0.000001041   -0.000002748    0.000002284
     26        1           0.000002414    0.000001697    0.000001575
     27        1          -0.000000511   -0.000002223   -0.000007699
     28        1          -0.000000745   -0.000001849   -0.000001932
     29        1          -0.000001708   -0.000004172    0.000004907
     30        1          -0.000002928    0.000001528   -0.000001154
     31        1          -0.000003481    0.000002073    0.000002481
     32        1          -0.000001231   -0.000002241    0.000001922
     33        1          -0.000001231   -0.000000256    0.000004535
     34        1          -0.000000302   -0.000001280   -0.000001005
     35        1          -0.000006144    0.000000090   -0.000004670
     36        1          -0.000000994   -0.000000944   -0.000003508
     37        1           0.000001323    0.000000754   -0.000002555
     38        1           0.000004339    0.000000143    0.000000393
     39        1           0.000003499    0.000001686   -0.000002851
     40        1           0.000002858    0.000002911    0.000003907
     41        1           0.000005585    0.000007483   -0.000002573
     42        1          -0.000002775    0.000006978    0.000005505
     43        1           0.000003221   -0.000015734    0.000003859
     44        1           0.000000719    0.000003703    0.000000947
     45        1          -0.000007234    0.000009785    0.000000333
     46        8          -0.000036669   -0.000049321   -0.000007505
     47        1           0.000000334    0.000005108   -0.000004717
     48        1           0.000007367    0.000029528   -0.000009740
     49       42           0.000043098    0.000040340    0.000060151
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000068074 RMS     0.000015860

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000035466 RMS     0.000007031
 Search for a local minimum.
 Step number  39 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39
 DE= -2.59D-07 DEPred=-3.34D-07 R= 7.75D-01
 Trust test= 7.75D-01 RLast= 2.86D-02 DXMaxT set to 2.27D-01
 ITU=  0  1  0 -1 -1 -1  0  0  0  0  1  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00046   0.00084   0.00123   0.00230   0.00231
     Eigenvalues ---    0.00233   0.00251   0.00356   0.00447   0.00543
     Eigenvalues ---    0.00707   0.00927   0.01263   0.01360   0.01440
     Eigenvalues ---    0.01461   0.01493   0.01604   0.01851   0.01858
     Eigenvalues ---    0.01894   0.01960   0.01997   0.02106   0.02253
     Eigenvalues ---    0.02288   0.02426   0.02608   0.02654   0.03750
     Eigenvalues ---    0.04008   0.04064   0.04135   0.04272   0.04489
     Eigenvalues ---    0.04649   0.05057   0.05311   0.05330   0.05344
     Eigenvalues ---    0.05356   0.05376   0.05431   0.05558   0.05561
     Eigenvalues ---    0.05572   0.08868   0.09409   0.09447   0.09531
     Eigenvalues ---    0.11499   0.12045   0.12838   0.12925   0.12975
     Eigenvalues ---    0.14424   0.14545   0.14981   0.15754   0.15910
     Eigenvalues ---    0.15973   0.15984   0.15990   0.15994   0.15996
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16005   0.16009
     Eigenvalues ---    0.16016   0.16028   0.16043   0.16046   0.16077
     Eigenvalues ---    0.16218   0.16447   0.17392   0.18200   0.20447
     Eigenvalues ---    0.22124   0.22880   0.22932   0.23071   0.23272
     Eigenvalues ---    0.23808   0.24296   0.24691   0.24949   0.25243
     Eigenvalues ---    0.26132   0.27402   0.27572   0.28102   0.32090
     Eigenvalues ---    0.32134   0.32768   0.33719   0.33764   0.33772
     Eigenvalues ---    0.33825   0.33839   0.33917   0.34019   0.34052
     Eigenvalues ---    0.34079   0.34096   0.34146   0.34210   0.34261
     Eigenvalues ---    0.34323   0.34386   0.35767   0.36095   0.36205
     Eigenvalues ---    0.36339   0.36402   0.36404   0.38954   0.40027
     Eigenvalues ---    0.40216   0.42765   0.42916   0.43069   0.45279
     Eigenvalues ---    0.45398   0.45436   0.45574   0.45587   0.45779
     Eigenvalues ---    0.49620   0.50022   0.50571   0.53094   0.54177
     Eigenvalues ---    0.54480   0.54897   0.592671000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-3.14676914D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    0.82602    0.15896   -0.45264    0.10594    0.36171
 Iteration  1 RMS(Cart)=  0.00752310 RMS(Int)=  0.00002970
 Iteration  2 RMS(Cart)=  0.00004718 RMS(Int)=  0.00000397
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000397
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00001   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00000   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00001   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93710   0.00001  -0.00002   0.00003   0.00001   2.93711
    R2        2.06936   0.00000   0.00000   0.00000   0.00000   2.06936
    R3        2.07154   0.00000  -0.00001   0.00000  -0.00001   2.07153
    R4        2.07355   0.00000   0.00001  -0.00001   0.00000   2.07355
    R5        2.83958   0.00000  -0.00001   0.00001   0.00001   2.83958
    R6        2.07003   0.00000   0.00000   0.00000   0.00000   2.07003
    R7        2.07573   0.00000   0.00001  -0.00001   0.00000   2.07573
    R8        2.61431   0.00001   0.00001   0.00001   0.00003   2.61434
    R9        2.65131  -0.00001  -0.00001   0.00000  -0.00001   2.65130
   R10        2.67378  -0.00002   0.00000  -0.00003  -0.00003   2.67375
   R11        2.03818   0.00000   0.00000   0.00000   0.00000   2.03818
   R12        2.58230   0.00001   0.00000   0.00000   0.00000   2.58230
   R13        1.91686   0.00000   0.00000   0.00000   0.00000   1.91686
   R14        2.56007  -0.00002  -0.00005   0.00001  -0.00004   2.56003
   R15        2.03675   0.00000   0.00000   0.00000  -0.00001   2.03674
   R16        3.98095   0.00001  -0.00005   0.00000  -0.00005   3.98090
   R17        2.93636   0.00000   0.00002   0.00000   0.00002   2.93638
   R18        2.07161   0.00000   0.00001   0.00000   0.00001   2.07162
   R19        2.06951   0.00000   0.00001   0.00001   0.00001   2.06952
   R20        2.07328   0.00000  -0.00004   0.00000  -0.00004   2.07324
   R21        2.84057   0.00000   0.00011  -0.00002   0.00010   2.84067
   R22        2.07029   0.00000   0.00003   0.00000   0.00003   2.07031
   R23        2.07540   0.00000  -0.00003   0.00000  -0.00003   2.07537
   R24        2.61229   0.00000   0.00008   0.00000   0.00008   2.61237
   R25        2.65390   0.00000  -0.00007   0.00000  -0.00007   2.65383
   R26        2.67121  -0.00002  -0.00010  -0.00001  -0.00011   2.67111
   R27        2.03631   0.00000   0.00003   0.00001   0.00004   2.03635
   R28        2.57774   0.00003   0.00006   0.00002   0.00008   2.57782
   R29        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R30        2.56345  -0.00001   0.00000  -0.00001   0.00000   2.56345
   R31        2.03700   0.00000  -0.00001   0.00000  -0.00001   2.03699
   R32        3.97837  -0.00002  -0.00013  -0.00007  -0.00019   3.97818
   R33        2.91611   0.00000   0.00003   0.00000   0.00003   2.91613
   R34        2.07317   0.00000   0.00001   0.00000   0.00001   2.07318
   R35        2.07308   0.00000  -0.00002   0.00000  -0.00002   2.07307
   R36        2.06807   0.00000   0.00000   0.00000   0.00001   2.06807
   R37        2.84460   0.00001   0.00003   0.00000   0.00004   2.84464
   R38        2.07814   0.00000  -0.00002   0.00000  -0.00002   2.07812
   R39        2.07813   0.00000   0.00000   0.00000   0.00001   2.07814
   R40        2.61573   0.00001   0.00000   0.00000   0.00000   2.61573
   R41        2.65224   0.00000   0.00000  -0.00001  -0.00001   2.65223
   R42        2.67944   0.00002   0.00007   0.00002   0.00009   2.67954
   R43        2.03725   0.00000   0.00000   0.00000   0.00000   2.03725
   R44        2.58430   0.00000   0.00001   0.00001   0.00002   2.58433
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55735  -0.00001  -0.00005  -0.00001  -0.00006   2.55729
   R47        2.03734   0.00000   0.00000   0.00000   0.00000   2.03733
   R48        3.99125   0.00000   0.00007   0.00001   0.00009   3.99134
   R49        1.84991   0.00000   0.00001   0.00000   0.00001   1.84992
   R50        1.84807   0.00003   0.00003   0.00000   0.00003   1.84810
   R51        4.10392   0.00004  -0.00007  -0.00003  -0.00010   4.10382
    A1        1.91571   0.00000   0.00000   0.00000   0.00000   1.91571
    A2        1.93972   0.00000   0.00001  -0.00003  -0.00001   1.93970
    A3        1.95228   0.00000   0.00002  -0.00005  -0.00002   1.95226
    A4        1.88626   0.00000   0.00000   0.00000   0.00000   1.88626
    A5        1.87810   0.00000  -0.00004   0.00006   0.00002   1.87812
    A6        1.88950   0.00000   0.00000   0.00001   0.00002   1.88952
    A7        1.96409  -0.00001   0.00006  -0.00002   0.00003   1.96413
    A8        1.91011   0.00000   0.00001  -0.00002   0.00000   1.91011
    A9        1.91395   0.00000  -0.00001  -0.00001  -0.00002   1.91392
   A10        1.89428   0.00001  -0.00002   0.00008   0.00005   1.89434
   A11        1.92019   0.00000  -0.00003  -0.00003  -0.00006   1.92013
   A12        1.85807   0.00000  -0.00001   0.00000   0.00000   1.85807
   A13        2.29850   0.00001   0.00009   0.00002   0.00011   2.29861
   A14        2.15172  -0.00001  -0.00008  -0.00001  -0.00010   2.15162
   A15        1.83104   0.00000   0.00001  -0.00001   0.00000   1.83104
   A16        1.91474   0.00000  -0.00003   0.00001  -0.00003   1.91471
   A17        2.23312   0.00000   0.00006   0.00001   0.00007   2.23319
   A18        2.13531   0.00000  -0.00002  -0.00002  -0.00004   2.13527
   A19        1.91237  -0.00001   0.00000   0.00001   0.00000   1.91238
   A20        2.18373   0.00000   0.00002  -0.00002   0.00000   2.18373
   A21        2.18706   0.00000  -0.00001   0.00001   0.00000   2.18706
   A22        1.91042   0.00000  -0.00001  -0.00001  -0.00001   1.91041
   A23        2.17585  -0.00001  -0.00002   0.00000  -0.00002   2.17583
   A24        2.19691   0.00001   0.00002   0.00001   0.00003   2.19694
   A25        1.85615   0.00001   0.00003   0.00001   0.00004   1.85619
   A26        2.21038  -0.00001  -0.00008   0.00005  -0.00003   2.21035
   A27        2.21429   0.00000   0.00012  -0.00004   0.00006   2.21436
   A28        1.93969   0.00000  -0.00009  -0.00001  -0.00010   1.93959
   A29        1.91614   0.00000   0.00002  -0.00001   0.00002   1.91616
   A30        1.95053   0.00000  -0.00008   0.00002  -0.00006   1.95047
   A31        1.88626   0.00000  -0.00007  -0.00001  -0.00008   1.88618
   A32        1.88950   0.00000   0.00004   0.00001   0.00004   1.88954
   A33        1.87956   0.00000   0.00019   0.00000   0.00019   1.87974
   A34        1.96625   0.00000  -0.00013  -0.00005  -0.00017   1.96609
   A35        1.90882   0.00000  -0.00005   0.00000  -0.00005   1.90877
   A36        1.91488   0.00000  -0.00004   0.00002  -0.00003   1.91485
   A37        1.89459   0.00001   0.00044   0.00001   0.00044   1.89503
   A38        1.91912   0.00000  -0.00019   0.00002  -0.00018   1.91894
   A39        1.85683   0.00000  -0.00001   0.00001   0.00000   1.85682
   A40        2.29564   0.00001   0.00007   0.00003   0.00010   2.29574
   A41        2.15573  -0.00001  -0.00008  -0.00003  -0.00011   2.15561
   A42        1.82978  -0.00001  -0.00001   0.00000  -0.00001   1.82977
   A43        1.91520   0.00001  -0.00003   0.00000  -0.00003   1.91518
   A44        2.23639   0.00000   0.00009   0.00000   0.00008   2.23648
   A45        2.13139   0.00000  -0.00005   0.00000  -0.00005   2.13134
   A46        1.91436   0.00000   0.00004  -0.00001   0.00004   1.91440
   A47        2.18218   0.00000  -0.00007   0.00001  -0.00007   2.18212
   A48        2.18664   0.00000   0.00003   0.00000   0.00003   2.18667
   A49        1.90821  -0.00001  -0.00009   0.00000  -0.00009   1.90812
   A50        2.17545   0.00000   0.00004   0.00001   0.00005   2.17550
   A51        2.19953   0.00000   0.00005  -0.00001   0.00004   2.19957
   A52        1.85722   0.00001   0.00009   0.00001   0.00009   1.85731
   A53        2.19351   0.00001   0.00025   0.00005   0.00030   2.19381
   A54        2.23114  -0.00002  -0.00032  -0.00006  -0.00038   2.23076
   A55        1.94652   0.00000   0.00000   0.00000   0.00000   1.94652
   A56        1.94615   0.00000  -0.00001   0.00000  -0.00001   1.94614
   A57        1.91669   0.00000   0.00002  -0.00001   0.00001   1.91670
   A58        1.89835   0.00000   0.00002   0.00001   0.00002   1.89837
   A59        1.87675   0.00000  -0.00005   0.00000  -0.00006   1.87670
   A60        1.87674   0.00000   0.00003   0.00000   0.00003   1.87677
   A61        1.97292   0.00001   0.00000   0.00000   0.00001   1.97293
   A62        1.90953  -0.00001   0.00001   0.00001   0.00002   1.90955
   A63        1.91003  -0.00001  -0.00004  -0.00002  -0.00006   1.90997
   A64        1.90577   0.00000   0.00005   0.00003   0.00007   1.90584
   A65        1.90642   0.00000  -0.00001  -0.00001  -0.00002   1.90639
   A66        1.85548   0.00000  -0.00001   0.00000  -0.00001   1.85547
   A67        2.30085   0.00001  -0.00007   0.00000  -0.00006   2.30078
   A68        2.15029  -0.00001   0.00008   0.00000   0.00008   2.15037
   A69        1.83205   0.00000  -0.00001  -0.00001  -0.00002   1.83203
   A70        1.91225   0.00001  -0.00001   0.00003   0.00002   1.91227
   A71        2.23979  -0.00001  -0.00006  -0.00002  -0.00008   2.23971
   A72        2.13114   0.00000   0.00007   0.00000   0.00007   2.13121
   A73        1.91238   0.00000   0.00001  -0.00001   0.00000   1.91238
   A74        2.18581   0.00000   0.00000   0.00000   0.00000   2.18581
   A75        2.18499   0.00000  -0.00001   0.00001   0.00000   2.18499
   A76        1.91064   0.00001   0.00001   0.00003   0.00005   1.91069
   A77        2.17448   0.00000   0.00005   0.00001   0.00005   2.17453
   A78        2.19802  -0.00002  -0.00006  -0.00004  -0.00010   2.19792
   A79        1.85745  -0.00002  -0.00001  -0.00004  -0.00005   1.85740
   A80        2.17721  -0.00002  -0.00075  -0.00004  -0.00078   2.17643
   A81        2.24841   0.00003   0.00076   0.00007   0.00082   2.24924
   A82        1.94056   0.00001  -0.00004   0.00001  -0.00003   1.94053
   A83        2.15039   0.00002   0.00011   0.00009   0.00021   2.15060
   A84        2.18822  -0.00003  -0.00018  -0.00011  -0.00030   2.18792
   A85        1.88223   0.00000   0.00144   0.00036   0.00181   1.88404
   A86        1.87021   0.00001  -0.00010  -0.00015  -0.00026   1.86995
   A87        1.72516  -0.00001  -0.00153   0.00016  -0.00137   1.72380
   A88        1.79951   0.00001  -0.00068  -0.00019  -0.00085   1.79866
   A89        1.95208  -0.00001  -0.00116  -0.00020  -0.00138   1.95070
   A90        2.21441   0.00000   0.00221   0.00012   0.00233   2.21673
    D1        3.12491   0.00000   0.00000   0.00018   0.00019   3.12510
    D2        1.01729   0.00000  -0.00001   0.00011   0.00010   1.01739
    D3       -1.01489   0.00000   0.00000   0.00012   0.00012  -1.01477
    D4        1.03931   0.00000  -0.00001   0.00020   0.00019   1.03950
    D5       -1.06831   0.00000  -0.00002   0.00012   0.00010  -1.06820
    D6       -3.10048   0.00000  -0.00001   0.00014   0.00012  -3.10036
    D7       -1.07489   0.00000  -0.00004   0.00023   0.00019  -1.07469
    D8        3.10068   0.00000  -0.00005   0.00015   0.00011   3.10078
    D9        1.06850   0.00000  -0.00004   0.00017   0.00013   1.06863
   D10       -1.74971   0.00000  -0.00253   0.00248  -0.00005  -1.74976
   D11        1.31465   0.00000  -0.00214   0.00238   0.00023   1.31488
   D12        0.36697   0.00000  -0.00250   0.00250   0.00000   0.36697
   D13       -2.85186   0.00000  -0.00211   0.00240   0.00028  -2.85157
   D14        2.39359   0.00000  -0.00253   0.00253   0.00000   2.39359
   D15       -0.82523   0.00000  -0.00215   0.00243   0.00028  -0.82495
   D16        3.06583   0.00000   0.00047  -0.00004   0.00043   3.06626
   D17       -0.06998   0.00000   0.00046  -0.00006   0.00040  -0.06958
   D18       -0.00897   0.00000   0.00014   0.00005   0.00019  -0.00877
   D19        3.13841   0.00000   0.00013   0.00003   0.00016   3.13857
   D20       -3.07747   0.00000  -0.00035   0.00005  -0.00030  -3.07777
   D21        0.07063   0.00000  -0.00044   0.00015  -0.00029   0.07033
   D22        0.00447   0.00000  -0.00005  -0.00003  -0.00008   0.00439
   D23       -3.13062   0.00000  -0.00014   0.00007  -0.00007  -3.13069
   D24        0.01027   0.00000  -0.00018  -0.00005  -0.00024   0.01003
   D25       -3.06124   0.00000  -0.00120  -0.00017  -0.00138  -3.06262
   D26       -3.13672   0.00000  -0.00018  -0.00003  -0.00021  -3.13693
   D27        0.07495   0.00000  -0.00119  -0.00016  -0.00135   0.07360
   D28        0.00187   0.00000  -0.00007   0.00000  -0.00007   0.00180
   D29        3.14065   0.00000  -0.00020   0.00004  -0.00016   3.14048
   D30        3.13694   0.00000   0.00002  -0.00010  -0.00008   3.13686
   D31       -0.00747   0.00000  -0.00011  -0.00006  -0.00017  -0.00764
   D32       -0.00729   0.00000   0.00015   0.00003   0.00018  -0.00711
   D33        3.06401   0.00000   0.00116   0.00016   0.00132   3.06533
   D34        3.13716   0.00000   0.00029  -0.00001   0.00028   3.13744
   D35       -0.07472   0.00000   0.00130   0.00012   0.00142  -0.07330
   D36        1.02692  -0.00001   0.00078  -0.00018   0.00059   1.02751
   D37        2.95384   0.00000   0.00060  -0.00030   0.00032   2.95415
   D38       -1.00584   0.00001   0.00225  -0.00014   0.00211  -1.00373
   D39       -2.03058  -0.00001  -0.00044  -0.00033  -0.00077  -2.03136
   D40       -0.10366   0.00000  -0.00061  -0.00045  -0.00105  -0.10472
   D41        2.21984   0.00001   0.00104  -0.00030   0.00074   2.22058
   D42       -1.04390   0.00000  -0.00149  -0.00017  -0.00166  -1.04556
   D43        1.06463   0.00000  -0.00106  -0.00019  -0.00124   1.06339
   D44        3.09510   0.00000  -0.00113  -0.00017  -0.00129   3.09381
   D45       -3.12975   0.00000  -0.00136  -0.00015  -0.00151  -3.13126
   D46       -1.02122   0.00000  -0.00093  -0.00017  -0.00109  -1.02231
   D47        1.00925   0.00000  -0.00100  -0.00014  -0.00114   1.00810
   D48        1.06906   0.00000  -0.00156  -0.00015  -0.00172   1.06734
   D49       -3.10559   0.00000  -0.00113  -0.00017  -0.00130  -3.10689
   D50       -1.07512   0.00000  -0.00120  -0.00015  -0.00135  -1.07648
   D51        1.62364  -0.00001  -0.01243   0.00035  -0.01207   1.61157
   D52       -1.43845   0.00000  -0.01204   0.00047  -0.01156  -1.45001
   D53       -0.49302   0.00000  -0.01258   0.00037  -0.01221  -0.50522
   D54        2.72808   0.00000  -0.01219   0.00050  -0.01170   2.71638
   D55       -2.51773   0.00000  -0.01271   0.00035  -0.01236  -2.53009
   D56        0.70336   0.00000  -0.01232   0.00047  -0.01185   0.69151
   D57       -3.07135   0.00000   0.00020   0.00010   0.00029  -3.07107
   D58        0.04901   0.00001   0.00031   0.00015   0.00046   0.04947
   D59        0.00169  -0.00001  -0.00014  -0.00001  -0.00016   0.00153
   D60        3.12205   0.00000  -0.00003   0.00005   0.00001   3.12206
   D61        3.07967   0.00000  -0.00021  -0.00008  -0.00028   3.07938
   D62       -0.06245   0.00000  -0.00038  -0.00012  -0.00050  -0.06294
   D63       -0.00038   0.00001   0.00009   0.00002   0.00011  -0.00028
   D64        3.14069   0.00000  -0.00008  -0.00003  -0.00011   3.14058
   D65       -0.00238   0.00001   0.00014   0.00001   0.00015  -0.00223
   D66        3.08758   0.00000   0.00035  -0.00004   0.00032   3.08790
   D67       -3.12426   0.00000   0.00004  -0.00005  -0.00001  -3.12427
   D68       -0.03429   0.00000   0.00025  -0.00009   0.00016  -0.03414
   D69       -0.00111   0.00000   0.00000  -0.00001  -0.00001  -0.00112
   D70        3.14133   0.00000  -0.00006  -0.00004  -0.00011   3.14122
   D71        3.14101   0.00000   0.00017   0.00003   0.00020   3.14121
   D72        0.00026   0.00000   0.00011   0.00000   0.00011   0.00037
   D73        0.00210   0.00000  -0.00008   0.00000  -0.00008   0.00202
   D74       -3.08639   0.00000  -0.00032   0.00005  -0.00028  -3.08667
   D75       -3.14035   0.00000  -0.00002   0.00003   0.00001  -3.14034
   D76        0.05434   0.00000  -0.00026   0.00008  -0.00018   0.05416
   D77       -0.66655   0.00000  -0.00095  -0.00102  -0.00199  -0.66854
   D78       -2.64133  -0.00001  -0.00110  -0.00091  -0.00202  -2.64335
   D79        1.21216  -0.00001  -0.00254  -0.00074  -0.00329   1.20887
   D80        2.41232   0.00000  -0.00069  -0.00108  -0.00177   2.41056
   D81        0.43754  -0.00001  -0.00083  -0.00096  -0.00179   0.43575
   D82       -1.99215  -0.00001  -0.00227  -0.00080  -0.00307  -1.99522
   D83       -1.06076   0.00000  -0.00002   0.00004   0.00002  -1.06074
   D84        3.09468   0.00000  -0.00009   0.00000  -0.00009   3.09459
   D85        1.06818   0.00000  -0.00006   0.00001  -0.00005   1.06813
   D86        1.06530   0.00000   0.00000   0.00005   0.00005   1.06534
   D87       -1.06245   0.00000  -0.00007   0.00001  -0.00006  -1.06251
   D88       -3.08895   0.00000  -0.00004   0.00002  -0.00002  -3.08897
   D89       -3.13945   0.00000   0.00004   0.00005   0.00009  -3.13936
   D90        1.01599   0.00000  -0.00003   0.00001  -0.00002   1.01597
   D91       -1.01051   0.00000   0.00000   0.00001   0.00002  -1.01049
   D92        0.00530   0.00001   0.00179   0.00022   0.00202   0.00731
   D93       -3.13471   0.00000   0.00144   0.00009   0.00154  -3.13318
   D94        2.13516   0.00001   0.00184   0.00025   0.00209   2.13725
   D95       -1.00486   0.00001   0.00149   0.00012   0.00162  -1.00324
   D96       -2.12567   0.00001   0.00185   0.00025   0.00211  -2.12356
   D97        1.01751   0.00001   0.00150   0.00013   0.00163   1.01914
   D98       -3.14140   0.00000  -0.00023  -0.00010  -0.00032   3.14146
   D99        0.00315  -0.00001  -0.00056  -0.00030  -0.00086   0.00229
   D100      -0.00117   0.00000   0.00008   0.00001   0.00009  -0.00108
   D101      -3.13981  -0.00001  -0.00025  -0.00019  -0.00044  -3.14026
   D102       3.14123   0.00000   0.00024   0.00011   0.00035   3.14157
   D103       0.00466   0.00000   0.00008   0.00004   0.00013   0.00479
   D104       0.00085   0.00000  -0.00003   0.00001  -0.00002   0.00083
   D105      -3.13571   0.00000  -0.00019  -0.00006  -0.00024  -3.13595
   D106       0.00108  -0.00001  -0.00009  -0.00003  -0.00013   0.00095
   D107      -3.12525   0.00000  -0.00007   0.00016   0.00008  -3.12517
   D108       3.13994   0.00000   0.00021   0.00015   0.00037   3.14031
   D109       0.01361   0.00001   0.00023   0.00034   0.00057   0.01418
   D110      -0.00020   0.00000  -0.00002  -0.00003  -0.00006  -0.00026
   D111      -3.13230   0.00000  -0.00018  -0.00007  -0.00025  -3.13255
   D112       3.13636   0.00000   0.00013   0.00004   0.00016   3.13653
   D113       0.00427   0.00000  -0.00003   0.00000  -0.00003   0.00424
   D114      -0.00052   0.00001   0.00007   0.00004   0.00011  -0.00041
   D115       3.12497   0.00000   0.00003  -0.00016  -0.00012   3.12484
   D116       3.13141   0.00001   0.00023   0.00008   0.00031   3.13172
   D117      -0.02629   0.00000   0.00019  -0.00012   0.00007  -0.02621
   D118      -1.05112  -0.00001  -0.00140  -0.00039  -0.00179  -1.05291
   D119       0.93242   0.00000  -0.00012  -0.00013  -0.00024   0.93218
   D120      -3.06943   0.00000  -0.00066  -0.00055  -0.00120  -3.07064
   D121       2.10927   0.00000  -0.00136  -0.00016  -0.00153   2.10775
   D122      -2.19038   0.00000  -0.00009   0.00010   0.00002  -2.19036
   D123       0.09096   0.00000  -0.00062  -0.00032  -0.00094   0.09001
   D124      -0.49519   0.00000  -0.00070  -0.00013  -0.00083  -0.49601
   D125      -2.47366   0.00000  -0.00116  -0.00055  -0.00171  -2.47537
   D126       1.58758   0.00000  -0.00097  -0.00012  -0.00109   1.58649
   D127       2.75130   0.00000   0.00072  -0.00003   0.00069   2.75199
   D128       0.77282   0.00000   0.00026  -0.00045  -0.00019   0.77263
   D129      -1.44912   0.00000   0.00045  -0.00002   0.00043  -1.44870
         Item               Value     Threshold  Converged?
 Maximum Force            0.000035     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.048021     0.001800     NO 
 RMS     Displacement     0.007531     0.001200     NO 
 Predicted change in Energy=-3.786703D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.241678   -3.178402    1.621821
      3          6           0       -1.999492   -2.673282    0.943761
      4          6           0       -1.799000   -1.651962    0.032366
      5          7           0       -0.715227   -3.162676    1.225869
      6          6           0        0.211182   -2.454608    0.513325
      7          7           0       -0.415737   -1.511093   -0.229634
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.198173    4.327457    1.158830
     10          6           0       -1.191992    3.497012    0.412085
     11          6           0       -1.251403    2.205263   -0.076692
     12          7           0        0.119652    3.922314    0.145821
     13          6           0        0.809672    2.922854   -0.475291
     14          7           0       -0.000926    1.846108   -0.629202
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.706914   -0.013140    0.998486
     17          6           0        4.577426   -0.110891    0.008190
     18          6           0        3.207325    0.020670    0.154768
     19          7           0        4.771907   -0.380093   -1.355449
     20          6           0        3.562965   -0.406215   -1.994208
     21          7           0        2.575503   -0.164100   -1.101116
     22          1           0       -4.309814   -3.029230    3.519886
     23          1           0       -3.423596   -1.552799    3.095066
     24          1           0       -2.552019   -2.973491    3.712731
     25          1           0       -4.111170   -2.866448    1.033097
     26          1           0       -3.247074   -4.276804    1.626852
     27          1           0       -2.541519   -1.024145   -0.434327
     28          1           0       -0.508500   -3.928909    1.857596
     29          1           0        1.274413   -2.627793    0.547914
     30          1           0       -2.176457    3.171628    3.031791
     31          1           0       -2.805926    4.821628    3.196583
     32          1           0       -1.062641    4.556753    3.040257
     33          1           0       -3.203329    4.003845    0.866951
     34          1           0       -2.112100    5.380244    0.858230
     35          1           0       -2.084217    1.521891   -0.051704
     36          1           0        0.494681    4.835518    0.380309
     37          1           0        1.838729    2.991673   -0.788717
     38          1           0        4.691309    1.235355    2.494198
     39          1           0        4.570653   -0.515968    2.810123
     40          1           0        6.087041    0.341764    3.108863
     41          1           0        6.278853   -0.952351    0.988510
     42          1           0        6.402748    0.775620    0.677512
     43          1           0        2.648166    0.231746    1.051996
     44          1           0        5.671088   -0.536002   -1.798971
     45          1           0        3.430725   -0.600415   -3.046406
     46          8           0       -0.563486   -0.425100   -3.286927
     47          1           0       -0.916681   -1.305339   -3.529316
     48          1           0       -0.676024    0.214453   -4.018185
     49         42           0        0.492938   -0.037278   -1.429612
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554253   0.000000
     3  C    2.542414   1.502644   0.000000
     4  C    3.573237   2.633952   1.383449   0.000000
     5  N    3.287953   2.557338   1.403006   2.209359   0.000000
     6  C    4.419367   3.697957   2.262780   2.217295   1.366497
     7  N    4.585944   3.767458   2.288191   1.414887   2.221690
     8  C    6.996060   7.560406   7.102654   6.444046   7.634146
     9  C    7.330788   7.592179   7.006859   6.097682   7.635818
    10  C    7.047283   7.087017   6.245579   5.198517   6.726142
    11  C    6.167883   5.985815   5.039956   3.897428   5.549677
    12  N    8.002051   7.993577   6.973475   5.896325   7.215303
    13  C    7.825284   7.618178   6.420424   5.290731   6.500226
    14  N    6.735886   6.388683   5.185881   3.988388   5.388824
    15  C    9.117421   9.183201   7.947379   7.672339   6.972614
    16  C    9.690567   9.512346   8.152794   7.743248   7.156478
    17  C    8.901444   8.552883   7.120181   6.560053   6.229632
    18  C    7.687880   7.346832   5.915305   5.279771   5.164045
    19  N    9.555238   8.995121   7.509788   6.835240   6.671927
    20  C    8.887905   8.189252   6.686716   5.865966   6.022449
    21  N    7.689967   7.095068   5.604292   4.757604   5.023467
    22  H    1.095059   2.183075   3.478607   4.512632   4.266307
    23  H    1.096207   2.201393   2.812769   3.468325   3.663450
    24  H    1.097276   2.211227   2.839473   3.982281   3.097431
    25  H    2.179215   1.095412   2.122375   2.796885   3.414284
    26  H    2.184258   1.098427   2.143446   3.395453   2.795052
    27  H    3.958381   3.059213   2.216432   1.078559   3.265716
    28  H    3.375533   2.844136   2.152847   3.190821   1.014361
    29  H    5.300340   4.674561   3.298062   3.265563   2.168961
    30  H    5.943919   6.591327   6.209199   5.692631   6.746847
    31  H    7.493081   8.165184   7.867605   7.275544   8.485508
    32  H    7.569760   8.160440   7.585934   6.938140   7.937398
    33  H    7.011470   7.221909   6.785215   5.887005   7.594636
    34  H    8.425608   8.666569   8.054767   7.087454   8.664172
    35  H    5.372209   5.121831   4.312493   3.187751   5.044947
    36  H    8.849671   8.928865   7.932241   6.889807   8.133262
    37  H    8.603563   8.348116   7.058691   5.955720   6.961124
    38  H    8.979628   9.120009   7.902412   7.518067   7.083923
    39  H    8.239934   8.338652   7.162689   7.041229   6.120086
    40  H    9.932023  10.081064   8.897763   8.696518   7.880205
    41  H   10.030323   9.797800   8.455448   8.164275   7.338872
    42  H   10.642301  10.466182   9.086443   8.577765   8.153309
    43  H    6.984210   6.829646   5.481936   4.936121   4.781709
    44  H   10.498729   9.905629   8.421896   7.771833   7.538839
    45  H    9.387142   8.541622   7.050210   6.159108   6.481237
    46  O    7.306384   6.232911   5.001515   3.748252   5.280404
    47  H    7.177742   5.953837   4.801266   3.685676   5.109018
    48  H    8.115045   7.064255   5.891645   4.599081   6.237518
    49  Mo   6.492147   5.755454   4.335161   3.161893   4.275436
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354709   0.000000
     8  C    7.367247   6.630089   0.000000
     9  C    7.226208   6.260478   1.553865   0.000000
    10  C    6.115630   5.108374   2.544226   1.503219   0.000000
    11  C    4.919520   3.812221   3.515391   2.631843   1.382407
    12  N    6.388159   5.472615   3.361424   2.561765   1.404346
    13  C    5.500241   4.606719   4.460318   3.700053   2.263571
    14  N    4.454943   3.406247   4.566310   3.765906   2.286570
    15  C    6.026997   6.491935   8.270319   8.552360   7.459537
    16  C    6.033177   6.421760   8.990417   9.019806   7.762728
    17  C    4.981190   5.191224   8.353232   8.181176   6.816617
    18  C    3.902875   3.952296   7.184501   6.983979   5.612945
    19  N    5.347535   5.427547   9.164672   8.778647   7.329680
    20  C    4.660266   4.490495   8.648581   8.095678   6.605682
    21  N    3.666451   3.394317   7.411579   6.933212   5.466950
    22  H    5.459762   5.614933   7.627622   8.009648   7.872171
    23  H    4.548655   4.483591   5.936819   6.310950   6.138324
    24  H    4.259193   4.716413   7.270578   7.742833   7.389948
    25  H    4.372928   4.133727   7.556482   7.444975   7.028576
    26  H    4.064465   4.371747   8.636893   8.680585   8.132111
    27  H    3.243706   2.190426   6.119977   5.594255   4.793589
    28  H    2.120983   3.195460   8.324187   8.456409   7.596114
    29  H    1.077798   2.169840   7.899013   7.797921   6.604153
    30  H    6.610448   5.972010   1.096253   2.200999   2.817429
    31  H    8.321444   7.586522   1.095142   2.183118   3.480347
    32  H    7.560900   6.923108   1.097113   2.209475   2.836736
    33  H    7.314066   6.275963   2.177998   1.095562   2.123501
    34  H    8.179334   7.179945   2.184456   1.098238   2.142943
    35  H    4.626085   3.466190   3.846393   3.057709   2.216364
    36  H    7.296849   6.440525   3.497468   2.848803   2.153479
    37  H    5.831483   5.066566   5.361679   4.676947   3.298873
    38  H    6.132799   6.406571   7.367077   7.668720   6.638035
    39  H    5.295148   5.924059   8.130987   8.485431   7.420422
    40  H    7.005871   7.540873   9.014710   9.398572   8.379291
    41  H    6.268908   6.827416   9.943305   9.988261   8.714506
    42  H    6.985472   7.248704   9.341276   9.317889   8.071958
    43  H    3.666818   3.750675   6.369302   6.346122   5.081167
    44  H    6.232041   6.361058  10.114871   9.712213   8.261709
    45  H    5.145403   4.853742   9.281648   8.582099   7.079518
    46  O    4.377319   3.247807   7.714866   6.709975   5.427769
    47  H    4.351533   3.343827   8.395845   7.439713   6.218763
    48  H    5.333442   4.171136   7.935488   6.784926   5.537934
    49  Mo   3.114141   2.106601   6.444529   5.743955   4.326897
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208522   0.000000
    13  C    2.218524   1.364122   0.000000
    14  N    1.413489   2.219421   1.356518   0.000000
    15  C    7.209997   6.677827   5.913464   6.258877   0.000000
    16  C    7.382106   6.887114   5.897039   6.219776   1.543152
    17  C    6.272720   6.013105   4.861412   5.019703   2.542758
    18  C    4.970541   4.975604   3.816856   3.773554   3.057150
    19  N    6.678289   6.512142   5.232919   5.316328   3.874665
    20  C    5.803000   5.930623   4.579348   4.431424   4.781226
    21  N    4.616117   4.927965   3.610970   3.301761   4.442150
    22  H    7.049054   8.906652   8.808966   7.716888  10.152199
    23  H    5.376011   7.157479   7.120357   6.094047   8.866706
    24  H    6.547581   8.210529   7.975423   6.970580   8.527633
    25  H    5.927238   8.048255   7.746350   6.470357   9.952785
    26  H    6.992994   8.986314   8.527091   7.288162   9.654913
    27  H    3.495909   5.646757   5.177930   3.838091   8.383266
    28  H    6.474676   8.060176   7.357078   6.308138   7.136973
    29  H    5.488925   6.663261   5.663269   4.798737   5.256928
    30  H    3.384118   3.763571   4.612861   4.460135   7.970265
    31  H    4.469479   4.321449   5.491862   5.599855   9.259128
    32  H    3.909030   3.190312   4.305144   4.683990   7.629874
    33  H    2.816980   3.401305   4.367417   4.141218   9.348507
    34  H    3.419851   2.759312   4.043982   4.377171   9.075328
    35  H    1.077591   3.264672   3.242949   2.186029   7.821616
    36  H    3.189969   1.014679   2.118857   3.193949   6.882721
    37  H    3.267159   2.166721   1.077928   2.173038   5.406374
    38  H    6.547214   5.799540   5.170360   5.669719   1.097080
    39  H    7.045220   6.827024   6.063368   6.189321   1.097020
    40  H    8.214204   7.563708   6.881774   7.300652   1.094377
    41  H    8.234678   7.899888   6.860894   7.062859   2.172210
    42  H    7.822961   7.047104   6.100989   6.622725   2.172528
    43  H    4.513905   4.564519   3.599268   3.528495   2.926546
    44  H    7.642097   7.380870   6.111398   6.262152   4.335121
    45  H    6.213963   6.450472   5.088612   4.858454   5.835290
    46  O    4.206857   5.581258   4.582538   3.540955   8.171147
    47  H    4.935278   6.473714   5.494086   4.379599   8.708078
    48  H    4.453061   5.632076   4.700513   3.821422   8.746148
    49  Mo   3.146761   4.277815   3.126249   2.105160   6.119390
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505319   0.000000
    18  C    2.638361   1.384185   0.000000
    19  N    2.559277   1.403497   2.211172   0.000000
    20  C    3.702329   2.264055   2.219641   1.367566   0.000000
    21  N    3.773175   2.289342   1.417951   2.221605   1.353260
    22  H   10.760534   9.991583   8.782556  10.642578   9.963236
    23  H    9.493810   8.696220   7.422282   9.399393   8.719369
    24  H    9.183724   8.529190   7.402307   9.276424   8.749462
    25  H   10.224350   9.172525   7.916267   9.528702   8.608697
    26  H    9.937182   9.010977   7.892692   9.401198   8.629610
    27  H    8.432777   7.190913   5.872638   7.399288   6.330860
    28  H    7.396127   6.623006   5.683850   7.127443   6.619863
    29  H    5.165897   4.187600   3.302282   4.572462   4.078635
    30  H    8.742118   8.095185   6.869564   8.952226   8.426303
    31  H   10.033697   9.434483   8.274118  10.256824   9.738450
    32  H    8.419005   7.924057   6.865472   8.816838   8.448261
    33  H    9.774759   8.843566   7.580856   9.368157   8.568406
    34  H    9.499750   8.696256   7.583942   9.245074   8.592198
    35  H    8.010053   6.859085   5.504245   7.233514   6.275474
    36  H    7.145558   6.424503   5.531010   6.964920   6.521385
    37  H    5.214006   4.214430   3.404420   4.504834   3.996478
    38  H    2.197123   2.829413   3.024996   4.175637   4.910570
    39  H    2.196807   2.831071   3.032747   4.172644   4.910100
    40  H    2.173510   3.478218   4.137939   4.709642   5.742104
    41  H    1.099695   2.136337   3.328089   2.844733   4.070739
    42  H    1.099705   2.136749   3.324747   2.851008   4.074210
    43  H    3.069002   2.220129   1.078068   3.268090   3.243949
    44  H    2.846126   2.154681   3.193291   1.014666   2.121119
    45  H    4.678362   3.299260   3.268511   2.169481   1.078110
    46  O    7.606076   6.114368   5.124743   5.674421   4.324242
    47  H    8.126671   6.642730   5.686669   6.159693   4.819980
    48  H    8.121618   6.626936   5.703638   6.092914   4.738221
    49  Mo   5.751677   4.330789   3.143487   4.293320   3.143238
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.773267   0.000000
    23  H    7.451552   1.773613   0.000000
    24  H    7.573459   1.769220   1.777505   0.000000
    25  H    7.521246   2.500015   2.539715   3.102072   0.000000
    26  H    7.632729   2.503884   3.099520   2.555899   1.757359
    27  H    5.231462   4.773157   3.676159   4.582373   2.830409
    28  H    5.695510   4.245305   3.959169   2.920671   3.845497
    29  H    3.237579   6.338561   5.451136   4.977665   5.412657
    30  H    7.126649   6.575720   4.886672   6.194127   6.648026
    31  H    8.502205   8.000136   6.405087   7.816313   8.092642
    32  H    7.257653   8.265671   6.550094   7.705520   8.272009
    33  H    7.391884   7.597797   5.990769   7.563457   6.932007
    34  H    7.520134   9.090303   7.402063   8.838924   8.487331
    35  H    5.065257   6.198567   4.598892   5.882029   4.954074
    36  H    5.614323   9.736240   7.970783   9.020423   8.997793
    37  H    3.255662   9.623923   7.964173   8.667460   8.546220
    38  H    4.400158  10.012938   8.601542   8.465518   9.820552
    39  H    4.404796   9.256507   8.066239   7.588581   9.168239
    40  H    5.505517  10.937419   9.697514   9.273022  10.890589
    41  H    4.324659  11.083373   9.946639   9.459952  10.564958
    42  H    4.323702  11.718146  10.383792  10.171344  11.132546
    43  H    2.190403   8.070807   6.650190   6.662955   7.435575
    44  H    3.194989  11.581227  10.377801  10.195082  10.447208
    45  H    2.169314  10.437014   9.252374   9.333308   8.868902
    46  O    3.833946   8.194459   7.083909   7.709978   6.099905
    47  H    4.403854   8.011017   7.087192   7.609487   5.784240
    48  H    4.384634   8.974877   7.827559   8.570263   6.841610
    49  Mo   2.112125   7.517694   6.173229   6.658588   5.938598
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.914851   0.000000
    28  H    2.770209   4.221815   0.000000
    29  H    4.932260   4.254153   2.566505   0.000000
    30  H    7.655013   5.454517   7.387722   7.191066   0.000000
    31  H    9.243384   6.886689   9.145652   8.897105   1.773665
    32  H    9.208757   6.738415   8.585582   7.955583   1.777422
    33  H    8.315559   5.235648   8.436354   8.008157   2.536451
    34  H    9.753847   6.547618   9.498978   8.700196   3.099435
    35  H    6.147736   2.614924   5.986612   5.372133   3.498297
    36  H    9.929200   6.649646   8.944491   7.505803   4.115078
    37  H    9.194081   5.953063   7.772188   5.803743   5.545303
    38  H    9.703304   8.123755   7.356147   5.512451   7.155723
    39  H    8.755619   7.833753   6.193001   4.521349   7.692268
    40  H   10.519184   9.427192   7.956474   6.207908   8.734957
    41  H   10.109538   8.934684   7.462130   5.295815   9.626758
    42  H   10.933769   9.191042   8.443373   6.156285   9.213373
    43  H    7.443879   5.542494   5.284371   3.212204   5.986609
    44  H   10.259799   8.339511   7.941638   5.405017   9.933114
    45  H    8.941374   6.532243   7.116572   4.656080   9.089184
    46  O    6.795770   3.522612   6.224613   4.789126   7.447438
    47  H    6.391119   3.506868   6.005709   4.813894   8.042288
    48  H    7.658207   4.225901   7.191683   5.721173   7.790915
    49  Mo   6.426760   3.342518   5.191667   3.351429   6.109571
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770209   0.000000
    33  H    2.500776   3.100244   0.000000
    34  H    2.502267   2.557488   1.756510   0.000000
    35  H    4.686203   4.451318   2.873401   3.964296   0.000000
    36  H    4.338847   3.094881   3.821488   2.705631   4.221075
    37  H    6.387814   5.052570   5.402598   4.901709   4.253581
    38  H    8.340457   6.666169   8.522780   8.132826   7.243719
    39  H    9.113353   7.584159   9.199968   9.123288   7.525305
    40  H    9.957999   8.299927  10.234646   9.883195   8.840325
    41  H   10.988522   9.405181  10.700020  10.513173   8.783214
    42  H   10.368972   8.695491  10.135780   9.681831   8.550863
    43  H    7.444017   6.035641   6.964407   7.014607   5.027731
    44  H   11.203550   9.731258  10.318557  10.131174   8.211737
    45  H   10.357088   9.156101   8.973530   9.040871   6.624727
    46  O    8.636700   8.068536   6.621105   7.299489   4.070635
    47  H    9.292291   8.805948   7.262462   8.085579   4.631431
    48  H    8.821305   8.296183   6.679171   7.247560   4.407423
    49  Mo   7.476172   6.595808   5.938625   6.431950   3.312305
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563757   0.000000
    38  H    5.919576   4.690351   0.000000
    39  H    7.152339   5.720018   1.783676   0.000000
    40  H    7.675502   6.345180   1.767594   1.767593   0.000000
    41  H    8.205241   6.199077   3.094099   2.535085   2.491469
    42  H    7.174703   5.281192   2.537859   3.093995   2.489853
    43  H    5.126732   3.414763   2.694738   2.710359   4.008574
    44  H    7.771594   5.305853   4.746469   4.738682   5.003031
    45  H    7.064849   4.531523   5.971382   5.967034   6.769863
    46  O    6.499418   4.866829   7.986951   7.971302   9.258710
    47  H    7.415338   5.793744   8.613210   8.421545   9.789305
    48  H    6.486258   4.946351   8.500684   8.642160   9.825989
    49  Mo   5.198072   3.375861   5.885762   5.901886   7.213557
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760100   0.000000
    43  H    3.819424   3.812207   0.000000
    44  H    2.883188   2.896316   4.225577   0.000000
    45  H    4.951387   4.959230   4.254619   2.565048   0.000000
    46  O    8.085478   8.104747   5.438051   6.410633   4.005284
    47  H    8.503591   8.694932   6.004929   6.854537   4.430582
    48  H    8.648626   8.513136   6.062777   6.765643   4.298110
    49  Mo   6.337309   6.326660   3.297841   5.215207   3.400255
                   46         47         48         49
    46  O    0.000000
    47  H    0.978938   0.000000
    48  H    0.977973   1.614520   0.000000
    49  Mo   2.171648   2.829092   2.851412   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.629501   -2.504895    2.227064
      2          6           0       -4.200549   -3.088728    0.851984
      3          6           0       -2.813404   -2.668640    0.455383
      4          6           0       -2.360604   -1.688852   -0.410018
      5          7           0       -1.652047   -3.212105    1.024874
      6          6           0       -0.553511   -2.574784    0.520539
      7          7           0       -0.947930   -1.625852   -0.362183
      8          6           0       -2.860393    4.260473    2.015156
      9          6           0       -2.662832    4.336572    0.475781
     10          6           0       -1.565093    3.433019   -0.012307
     11          6           0       -1.587671    2.130607   -0.475190
     12          7           0       -0.205331    3.783383    0.009613
     13          6           0        0.547415    2.731001   -0.422466
     14          7           0       -0.268381    1.691636   -0.729610
     15          6           0        4.061180   -0.033337    3.448058
     16          6           0        4.828637   -0.396308    2.159422
     17          6           0        3.940946   -0.469751    0.945918
     18          6           0        2.581706   -0.265224    0.782809
     19          7           0        4.415210   -0.792627   -0.334953
     20          6           0        3.376828   -0.779144   -1.224795
     21          7           0        2.232244   -0.459041   -0.577668
     22          1           0       -5.649923   -2.824622    2.463003
     23          1           0       -4.610855   -1.408920    2.214345
     24          1           0       -3.977282   -2.850481    3.038972
     25          1           0       -4.900440   -2.753094    0.079049
     26          1           0       -4.268317   -4.184743    0.878494
     27          1           0       -2.946014   -1.040281   -1.042425
     28          1           0       -1.632485   -3.966711    1.702455
     29          1           0        0.464693   -2.799631    0.793215
     30          1           0       -3.118220    3.242754    2.330662
     31          1           0       -3.675268    4.926624    2.317741
     32          1           0       -1.957888    4.570066    2.556722
     33          1           0       -3.595663    4.054221   -0.024578
     34          1           0       -2.454038    5.373390    0.179906
     35          1           0       -2.442458    1.490856   -0.620996
     36          1           0        0.159395    4.683875    0.302294
     37          1           0        1.622405    2.738091   -0.501682
     38          1           0        3.580370    0.949430    3.366969
     39          1           0        3.295473   -0.782455    3.684630
     40          1           0        4.754552    0.007758    4.293758
     41          1           0        5.335343   -1.362734    2.295796
     42          1           0        5.621005    0.345839    1.984142
     43          1           0        1.851606    0.002641    1.529423
     44          1           0        5.379761   -1.007617   -0.565095
     45          1           0        3.468592   -1.000685   -2.275900
     46          8           0       -0.358720   -0.634050   -3.398202
     47          1           0       -0.698602   -1.502983   -3.694438
     48          1           0       -0.271742   -0.013846   -4.149344
     49         42           0        0.283345   -0.239146   -1.361572
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1884917      0.1489540      0.1179734
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.8789035153 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12988 LenP2D=   51050.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.68D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000535   -0.000194    0.001237 Ang=  -0.16 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587251     A.U. after   14 cycles
            NFock= 14  Conv=0.80D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12988 LenP2D=   51050.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002970   -0.000002672   -0.000003021
      3        6          -0.000008408    0.000006457    0.000000445
      4        6           0.000009696   -0.000002992   -0.000003207
      5        7           0.000001475   -0.000002127    0.000004059
      6        6           0.000008053    0.000006415   -0.000007348
      7        7          -0.000015417   -0.000007244    0.000004009
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001000    0.000006473   -0.000006877
     10        6          -0.000012217   -0.000007386   -0.000006072
     11        6           0.000009788    0.000001866    0.000003594
     12        7           0.000002019    0.000004811    0.000012072
     13        6           0.000011094   -0.000010571    0.000002434
     14        7          -0.000018549   -0.000001792   -0.000007066
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001110   -0.000001200   -0.000001172
     17        6          -0.000010498   -0.000006854    0.000007735
     18        6           0.000007566    0.000022382    0.000004208
     19        7          -0.000001318   -0.000010203   -0.000001523
     20        6           0.000005258   -0.000004235    0.000005966
     21        7           0.000003453   -0.000002022   -0.000022555
     22        1          -0.000000451   -0.000000472   -0.000000553
     23        1           0.000000132   -0.000001498   -0.000001464
     24        1           0.000000567   -0.000000171   -0.000000447
     25        1          -0.000000079    0.000000378    0.000000758
     26        1           0.000001761    0.000000384   -0.000000112
     27        1           0.000000315    0.000001702   -0.000000893
     28        1          -0.000000652   -0.000000652   -0.000001202
     29        1          -0.000000248   -0.000002525    0.000000322
     30        1          -0.000000007    0.000002657    0.000001463
     31        1          -0.000003927    0.000002248    0.000002153
     32        1          -0.000001545    0.000000204   -0.000002024
     33        1           0.000003388   -0.000003835    0.000004996
     34        1          -0.000003610   -0.000000023   -0.000004968
     35        1          -0.000004203    0.000000083   -0.000006021
     36        1          -0.000000890   -0.000000145   -0.000002870
     37        1           0.000000205    0.000000209   -0.000003994
     38        1           0.000002293   -0.000001838    0.000000302
     39        1           0.000001207    0.000000736   -0.000000609
     40        1           0.000003108    0.000000793    0.000001023
     41        1           0.000003149    0.000002512   -0.000003894
     42        1          -0.000001928    0.000005042    0.000001745
     43        1           0.000000257   -0.000008485    0.000002961
     44        1          -0.000000551   -0.000000051   -0.000000981
     45        1          -0.000001342    0.000003714   -0.000001043
     46        8          -0.000014766   -0.000025475    0.000001622
     47        1           0.000001036    0.000001313    0.000000329
     48        1           0.000002326    0.000017886   -0.000005812
     49       42           0.000017249    0.000021065    0.000025404
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000025475 RMS     0.000006670

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000015775 RMS     0.000003489
 Search for a local minimum.
 Step number  40 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40
 DE= -7.77D-08 DEPred=-3.79D-08 R= 2.05D+00
 Trust test= 2.05D+00 RLast= 3.13D-02 DXMaxT set to 2.27D-01
 ITU=  0  0  1  0 -1 -1 -1  0  0  0  0  1  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00043   0.00089   0.00121   0.00195   0.00231
     Eigenvalues ---    0.00233   0.00243   0.00315   0.00432   0.00468
     Eigenvalues ---    0.00744   0.01070   0.01281   0.01385   0.01428
     Eigenvalues ---    0.01474   0.01487   0.01622   0.01827   0.01865
     Eigenvalues ---    0.01900   0.01937   0.01992   0.02065   0.02162
     Eigenvalues ---    0.02269   0.02345   0.02595   0.02659   0.03784
     Eigenvalues ---    0.04005   0.04056   0.04151   0.04340   0.04560
     Eigenvalues ---    0.04777   0.05105   0.05314   0.05330   0.05344
     Eigenvalues ---    0.05356   0.05367   0.05456   0.05558   0.05559
     Eigenvalues ---    0.05567   0.07981   0.09412   0.09434   0.09523
     Eigenvalues ---    0.11672   0.11960   0.12849   0.12909   0.12932
     Eigenvalues ---    0.14405   0.14517   0.15103   0.15797   0.15810
     Eigenvalues ---    0.15929   0.15977   0.15984   0.15996   0.15997
     Eigenvalues ---    0.15999   0.16001   0.16001   0.16003   0.16009
     Eigenvalues ---    0.16017   0.16025   0.16042   0.16048   0.16072
     Eigenvalues ---    0.16088   0.16319   0.17236   0.18403   0.20471
     Eigenvalues ---    0.21901   0.22842   0.22919   0.23050   0.23236
     Eigenvalues ---    0.23771   0.24179   0.24662   0.24939   0.25111
     Eigenvalues ---    0.26227   0.27378   0.27566   0.28084   0.32116
     Eigenvalues ---    0.32166   0.32665   0.33722   0.33762   0.33770
     Eigenvalues ---    0.33821   0.33838   0.33927   0.34007   0.34047
     Eigenvalues ---    0.34073   0.34096   0.34145   0.34220   0.34259
     Eigenvalues ---    0.34301   0.34372   0.35767   0.36084   0.36204
     Eigenvalues ---    0.36332   0.36391   0.36409   0.38619   0.39315
     Eigenvalues ---    0.40316   0.42764   0.42909   0.43077   0.45395
     Eigenvalues ---    0.45434   0.45501   0.45573   0.45596   0.45657
     Eigenvalues ---    0.49621   0.50112   0.50481   0.53059   0.53970
     Eigenvalues ---    0.54462   0.54830   0.587401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-1.34802958D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.18243    1.02193   -1.73678    0.31403    0.21839
 Iteration  1 RMS(Cart)=  0.00338106 RMS(Int)=  0.00000468
 Iteration  2 RMS(Cart)=  0.00000703 RMS(Int)=  0.00000197
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000197
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00001   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00001   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00001   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93711   0.00000   0.00004   0.00000   0.00004   2.93716
    R2        2.06936   0.00000   0.00001   0.00000   0.00000   2.06937
    R3        2.07153   0.00000   0.00000   0.00000   0.00000   2.07153
    R4        2.07355   0.00000   0.00000  -0.00001  -0.00001   2.07354
    R5        2.83958   0.00000   0.00000   0.00000   0.00000   2.83958
    R6        2.07003   0.00000  -0.00001   0.00000   0.00000   2.07003
    R7        2.07573   0.00000  -0.00001   0.00000  -0.00002   2.07571
    R8        2.61434   0.00000   0.00001  -0.00001   0.00000   2.61434
    R9        2.65130   0.00001  -0.00004   0.00003  -0.00002   2.65128
   R10        2.67375  -0.00001   0.00000  -0.00002  -0.00003   2.67372
   R11        2.03818   0.00000   0.00000   0.00000   0.00000   2.03818
   R12        2.58230   0.00000   0.00003   0.00000   0.00003   2.58233
   R13        1.91686   0.00000   0.00000   0.00000   0.00000   1.91687
   R14        2.56003   0.00000  -0.00005   0.00002  -0.00003   2.56000
   R15        2.03674   0.00000   0.00000   0.00000   0.00000   2.03674
   R16        3.98090   0.00000   0.00006  -0.00004   0.00002   3.98092
   R17        2.93638   0.00001  -0.00002   0.00000  -0.00002   2.93636
   R18        2.07162   0.00000  -0.00001   0.00000  -0.00001   2.07161
   R19        2.06952   0.00000   0.00001   0.00000   0.00000   2.06952
   R20        2.07324   0.00000   0.00002  -0.00001   0.00001   2.07326
   R21        2.84067   0.00000  -0.00003  -0.00001  -0.00004   2.84063
   R22        2.07031   0.00000  -0.00001   0.00000  -0.00001   2.07030
   R23        2.07537   0.00000   0.00002   0.00000   0.00001   2.07538
   R24        2.61237   0.00000  -0.00002  -0.00001  -0.00003   2.61234
   R25        2.65383   0.00000   0.00002   0.00001   0.00003   2.65386
   R26        2.67111  -0.00001  -0.00001   0.00001  -0.00001   2.67110
   R27        2.03635   0.00000   0.00000   0.00000   0.00000   2.03635
   R28        2.57782   0.00001   0.00003   0.00000   0.00003   2.57785
   R29        1.91746   0.00000   0.00000   0.00000  -0.00001   1.91746
   R30        2.56345   0.00000  -0.00003   0.00001  -0.00003   2.56342
   R31        2.03699   0.00000   0.00001  -0.00001   0.00000   2.03699
   R32        3.97818  -0.00001   0.00002  -0.00007  -0.00005   3.97813
   R33        2.91613   0.00000   0.00000   0.00001   0.00001   2.91614
   R34        2.07318   0.00000   0.00000  -0.00001   0.00000   2.07318
   R35        2.07307   0.00000  -0.00001   0.00000  -0.00001   2.07306
   R36        2.06807   0.00000   0.00000   0.00001   0.00001   2.06808
   R37        2.84464   0.00000   0.00002  -0.00001   0.00002   2.84466
   R38        2.07812   0.00000  -0.00001   0.00000  -0.00001   2.07811
   R39        2.07814   0.00000   0.00000   0.00001   0.00001   2.07815
   R40        2.61573  -0.00001   0.00002  -0.00003  -0.00001   2.61572
   R41        2.65223   0.00000  -0.00001   0.00002   0.00001   2.65223
   R42        2.67954   0.00001   0.00003   0.00001   0.00005   2.67958
   R43        2.03725   0.00000   0.00000   0.00000   0.00000   2.03725
   R44        2.58433   0.00000   0.00000  -0.00001  -0.00002   2.58431
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55729   0.00000  -0.00001  -0.00001  -0.00001   2.55728
   R47        2.03733   0.00000   0.00000   0.00000   0.00000   2.03734
   R48        3.99134   0.00000  -0.00010   0.00006  -0.00004   3.99130
   R49        1.84992   0.00000  -0.00001   0.00000   0.00000   1.84992
   R50        1.84810   0.00002   0.00000   0.00002   0.00002   1.84812
   R51        4.10382   0.00001   0.00036  -0.00014   0.00022   4.10404
    A1        1.91571   0.00000   0.00002  -0.00001   0.00001   1.91573
    A2        1.93970   0.00000  -0.00002  -0.00002  -0.00004   1.93967
    A3        1.95226   0.00000  -0.00005   0.00000  -0.00006   1.95220
    A4        1.88626   0.00000   0.00000   0.00000   0.00001   1.88627
    A5        1.87812   0.00000   0.00003   0.00003   0.00006   1.87817
    A6        1.88952   0.00000   0.00002   0.00000   0.00002   1.88954
    A7        1.96413   0.00000  -0.00014   0.00002  -0.00011   1.96401
    A8        1.91011   0.00000   0.00001  -0.00002  -0.00001   1.91010
    A9        1.91392   0.00000   0.00001   0.00000   0.00001   1.91393
   A10        1.89434   0.00000   0.00010   0.00001   0.00011   1.89444
   A11        1.92013   0.00000   0.00002  -0.00003   0.00000   1.92013
   A12        1.85807   0.00000   0.00001   0.00001   0.00002   1.85808
   A13        2.29861   0.00000   0.00002  -0.00002   0.00000   2.29861
   A14        2.15162   0.00000  -0.00005   0.00003  -0.00003   2.15160
   A15        1.83104   0.00000   0.00001  -0.00001   0.00000   1.83105
   A16        1.91471   0.00000  -0.00001   0.00000  -0.00001   1.91469
   A17        2.23319   0.00000  -0.00001   0.00001   0.00001   2.23320
   A18        2.13527   0.00000   0.00002  -0.00002   0.00001   2.13528
   A19        1.91238   0.00000  -0.00001   0.00001   0.00000   1.91237
   A20        2.18373   0.00000   0.00001  -0.00001   0.00000   2.18373
   A21        2.18706   0.00000   0.00000   0.00000   0.00000   2.18706
   A22        1.91041  -0.00001   0.00001  -0.00003  -0.00002   1.91039
   A23        2.17583   0.00000  -0.00005   0.00002  -0.00003   2.17580
   A24        2.19694   0.00000   0.00004   0.00001   0.00005   2.19700
   A25        1.85619   0.00001   0.00001   0.00002   0.00003   1.85622
   A26        2.21035  -0.00001  -0.00020  -0.00002  -0.00022   2.21013
   A27        2.21436   0.00000   0.00017   0.00000   0.00017   2.21452
   A28        1.93959   0.00000   0.00006  -0.00002   0.00003   1.93962
   A29        1.91616   0.00000  -0.00003   0.00001  -0.00001   1.91614
   A30        1.95047   0.00000   0.00005   0.00001   0.00006   1.95053
   A31        1.88618   0.00000   0.00001   0.00000   0.00001   1.88619
   A32        1.88954   0.00000  -0.00004   0.00002  -0.00002   1.88952
   A33        1.87974   0.00000  -0.00006  -0.00001  -0.00007   1.87968
   A34        1.96609  -0.00001   0.00010  -0.00005   0.00005   1.96614
   A35        1.90877   0.00000   0.00001  -0.00001  -0.00001   1.90876
   A36        1.91485   0.00000   0.00001   0.00002   0.00003   1.91488
   A37        1.89503   0.00000  -0.00012  -0.00002  -0.00014   1.89489
   A38        1.91894   0.00000  -0.00002   0.00007   0.00005   1.91899
   A39        1.85682   0.00000   0.00002   0.00000   0.00001   1.85684
   A40        2.29574   0.00001   0.00003   0.00000   0.00004   2.29577
   A41        2.15561  -0.00001  -0.00002  -0.00001  -0.00003   2.15558
   A42        1.82977   0.00000  -0.00001   0.00001   0.00000   1.82977
   A43        1.91518   0.00000   0.00002  -0.00001   0.00001   1.91519
   A44        2.23648   0.00000  -0.00006   0.00001  -0.00005   2.23642
   A45        2.13134   0.00000   0.00004   0.00000   0.00004   2.13138
   A46        1.91440   0.00000  -0.00002   0.00000  -0.00002   1.91438
   A47        2.18212   0.00000   0.00003   0.00001   0.00004   2.18216
   A48        2.18667   0.00000  -0.00002   0.00000  -0.00002   2.18665
   A49        1.90812   0.00000   0.00001  -0.00001   0.00000   1.90812
   A50        2.17550   0.00000   0.00000   0.00001   0.00000   2.17550
   A51        2.19957   0.00000  -0.00001   0.00000  -0.00001   2.19956
   A52        1.85731   0.00001   0.00000   0.00001   0.00000   1.85731
   A53        2.19381   0.00000  -0.00002   0.00002   0.00001   2.19382
   A54        2.23076  -0.00001   0.00003  -0.00004  -0.00001   2.23075
   A55        1.94652   0.00000   0.00000   0.00000   0.00000   1.94652
   A56        1.94614   0.00000  -0.00003   0.00002  -0.00001   1.94613
   A57        1.91670   0.00000   0.00002  -0.00002   0.00001   1.91671
   A58        1.89837   0.00000   0.00001   0.00000   0.00001   1.89838
   A59        1.87670   0.00000  -0.00003   0.00000  -0.00003   1.87667
   A60        1.87677   0.00000   0.00002   0.00000   0.00002   1.87679
   A61        1.97293   0.00001   0.00000   0.00003   0.00003   1.97296
   A62        1.90955   0.00000  -0.00002   0.00002   0.00000   1.90954
   A63        1.90997   0.00000  -0.00001  -0.00001  -0.00002   1.90995
   A64        1.90584   0.00000   0.00001   0.00000   0.00000   1.90584
   A65        1.90639   0.00000   0.00003  -0.00003   0.00000   1.90639
   A66        1.85547   0.00000  -0.00001   0.00000  -0.00001   1.85546
   A67        2.30078   0.00000   0.00000   0.00001   0.00001   2.30080
   A68        2.15037  -0.00001   0.00001  -0.00002  -0.00001   2.15035
   A69        1.83203   0.00000  -0.00001   0.00001   0.00000   1.83203
   A70        1.91227   0.00000   0.00003  -0.00003  -0.00001   1.91227
   A71        2.23971   0.00000  -0.00002   0.00001  -0.00001   2.23969
   A72        2.13121   0.00000   0.00000   0.00002   0.00002   2.13122
   A73        1.91238   0.00000  -0.00001   0.00002   0.00001   1.91239
   A74        2.18581   0.00000  -0.00001   0.00001   0.00000   2.18581
   A75        2.18499   0.00000   0.00002  -0.00003  -0.00001   2.18498
   A76        1.91069   0.00000   0.00005  -0.00004   0.00001   1.91070
   A77        2.17453   0.00000   0.00001   0.00001   0.00002   2.17456
   A78        2.19792   0.00000  -0.00006   0.00003  -0.00003   2.19789
   A79        1.85740   0.00000  -0.00005   0.00005  -0.00001   1.85739
   A80        2.17643  -0.00001  -0.00012  -0.00004  -0.00015   2.17627
   A81        2.24924   0.00001   0.00017  -0.00001   0.00016   2.24940
   A82        1.94053   0.00001  -0.00002   0.00004   0.00002   1.94055
   A83        2.15060   0.00001   0.00019   0.00007   0.00025   2.15085
   A84        2.18792  -0.00001  -0.00018  -0.00010  -0.00028   2.18764
   A85        1.88404   0.00000  -0.00049   0.00014  -0.00035   1.88369
   A86        1.86995   0.00000   0.00042  -0.00003   0.00039   1.87034
   A87        1.72380   0.00000   0.00036  -0.00013   0.00023   1.72403
   A88        1.79866   0.00001   0.00009  -0.00010  -0.00001   1.79865
   A89        1.95070  -0.00001   0.00013  -0.00036  -0.00023   1.95047
   A90        2.21673   0.00000  -0.00054   0.00048  -0.00007   2.21667
    D1        3.12510   0.00000   0.00011   0.00007   0.00018   3.12527
    D2        1.01739   0.00000   0.00007   0.00006   0.00013   1.01751
    D3       -1.01477   0.00000   0.00005   0.00006   0.00011  -1.01466
    D4        1.03950   0.00000   0.00010   0.00008   0.00019   1.03969
    D5       -1.06820   0.00000   0.00006   0.00007   0.00013  -1.06807
    D6       -3.10036   0.00000   0.00005   0.00007   0.00011  -3.10025
    D7       -1.07469   0.00000   0.00012   0.00010   0.00022  -1.07447
    D8        3.10078   0.00000   0.00009   0.00009   0.00017   3.10096
    D9        1.06863   0.00000   0.00007   0.00008   0.00015   1.06878
   D10       -1.74976   0.00000   0.00162   0.00118   0.00280  -1.74696
   D11        1.31488   0.00000   0.00131   0.00117   0.00248   1.31736
   D12        0.36697   0.00000   0.00161   0.00118   0.00279   0.36976
   D13       -2.85157   0.00000   0.00130   0.00117   0.00247  -2.84911
   D14        2.39359   0.00000   0.00169   0.00118   0.00286   2.39646
   D15       -0.82495   0.00000   0.00137   0.00117   0.00254  -0.82241
   D16        3.06626   0.00000  -0.00023  -0.00003  -0.00026   3.06600
   D17       -0.06958   0.00000  -0.00062   0.00014  -0.00047  -0.07006
   D18       -0.00877   0.00000   0.00004  -0.00003   0.00002  -0.00876
   D19        3.13857   0.00000  -0.00034   0.00015  -0.00020   3.13837
   D20       -3.07777   0.00000   0.00020   0.00002   0.00022  -3.07755
   D21        0.07033   0.00000   0.00026   0.00007   0.00032   0.07066
   D22        0.00439   0.00000  -0.00004   0.00001  -0.00003   0.00436
   D23       -3.13069   0.00000   0.00002   0.00006   0.00008  -3.13061
   D24        0.01003   0.00000  -0.00004   0.00003   0.00000   0.01003
   D25       -3.06262   0.00000   0.00035  -0.00001   0.00034  -3.06229
   D26       -3.13693   0.00000   0.00032  -0.00013   0.00020  -3.13673
   D27        0.07360   0.00000   0.00071  -0.00017   0.00054   0.07414
   D28        0.00180   0.00000   0.00001   0.00001   0.00003   0.00183
   D29        3.14048   0.00000  -0.00006   0.00005   0.00000   3.14048
   D30        3.13686   0.00000  -0.00004  -0.00004  -0.00008   3.13678
   D31       -0.00764   0.00000  -0.00011   0.00000  -0.00011  -0.00775
   D32       -0.00711   0.00000   0.00001  -0.00003  -0.00002  -0.00713
   D33        3.06533   0.00000  -0.00039   0.00001  -0.00037   3.06496
   D34        3.13744   0.00000   0.00008  -0.00007   0.00002   3.13745
   D35       -0.07330   0.00000  -0.00032  -0.00003  -0.00034  -0.07365
   D36        1.02751  -0.00001  -0.00032  -0.00003  -0.00035   1.02717
   D37        2.95415   0.00000  -0.00025  -0.00009  -0.00033   2.95382
   D38       -1.00373   0.00000  -0.00046   0.00038  -0.00008  -1.00381
   D39       -2.03136  -0.00001   0.00015  -0.00008   0.00007  -2.03129
   D40       -0.10472   0.00000   0.00022  -0.00014   0.00008  -0.10463
   D41        2.22058   0.00000   0.00001   0.00033   0.00034   2.22092
   D42       -1.04556   0.00000   0.00006   0.00020   0.00026  -1.04530
   D43        1.06339   0.00000  -0.00003   0.00013   0.00011   1.06350
   D44        3.09381   0.00000   0.00000   0.00014   0.00014   3.09395
   D45       -3.13126   0.00000   0.00003   0.00021   0.00024  -3.13103
   D46       -1.02231   0.00000  -0.00006   0.00014   0.00009  -1.02222
   D47        1.00810   0.00000  -0.00003   0.00014   0.00012   1.00822
   D48        1.06734   0.00000   0.00009   0.00021   0.00030   1.06764
   D49       -3.10689   0.00000   0.00000   0.00015   0.00015  -3.10675
   D50       -1.07648   0.00000   0.00003   0.00015   0.00017  -1.07630
   D51        1.61157   0.00001   0.00430   0.00077   0.00506   1.61663
   D52       -1.45001   0.00001   0.00435   0.00068   0.00503  -1.44498
   D53       -0.50522   0.00001   0.00431   0.00083   0.00514  -0.50008
   D54        2.71638   0.00001   0.00436   0.00075   0.00511   2.72149
   D55       -2.53009   0.00000   0.00437   0.00081   0.00518  -2.52491
   D56        0.69151   0.00001   0.00442   0.00072   0.00514   0.69666
   D57       -3.07107   0.00000  -0.00008   0.00002  -0.00006  -3.07113
   D58        0.04947   0.00000  -0.00003   0.00005   0.00002   0.04949
   D59        0.00153   0.00000  -0.00012   0.00009  -0.00003   0.00149
   D60        3.12206   0.00000  -0.00008   0.00012   0.00005   3.12211
   D61        3.07938   0.00000   0.00009  -0.00009   0.00001   3.07939
   D62       -0.06294   0.00000   0.00011  -0.00007   0.00004  -0.06290
   D63       -0.00028   0.00000   0.00013  -0.00015  -0.00002  -0.00030
   D64        3.14058   0.00000   0.00015  -0.00013   0.00001   3.14059
   D65       -0.00223   0.00000   0.00007   0.00000   0.00008  -0.00215
   D66        3.08790   0.00000   0.00023  -0.00016   0.00008   3.08798
   D67       -3.12427   0.00000   0.00003  -0.00003   0.00000  -3.12426
   D68       -0.03414   0.00000   0.00019  -0.00019   0.00000  -0.03413
   D69       -0.00112   0.00000  -0.00009   0.00016   0.00007  -0.00106
   D70        3.14122   0.00000   0.00003   0.00000   0.00002   3.14124
   D71        3.14121   0.00000  -0.00010   0.00014   0.00004   3.14124
   D72        0.00037   0.00000   0.00001  -0.00002  -0.00001   0.00036
   D73        0.00202   0.00000   0.00001  -0.00010  -0.00009   0.00193
   D74       -3.08667   0.00000  -0.00015   0.00006  -0.00009  -3.08676
   D75       -3.14034   0.00000  -0.00011   0.00007  -0.00004  -3.14038
   D76        0.05416   0.00000  -0.00027   0.00023  -0.00004   0.05411
   D77       -0.66854   0.00000   0.00011  -0.00044  -0.00034  -0.66887
   D78       -2.64335   0.00000  -0.00021  -0.00042  -0.00064  -2.64398
   D79        1.20887   0.00000   0.00033  -0.00068  -0.00035   1.20852
   D80        2.41056   0.00000   0.00030  -0.00063  -0.00034   2.41022
   D81        0.43575   0.00000  -0.00002  -0.00061  -0.00064   0.43511
   D82       -1.99522   0.00000   0.00052  -0.00087  -0.00035  -1.99557
   D83       -1.06074   0.00000  -0.00011  -0.00002  -0.00013  -1.06087
   D84        3.09459   0.00000  -0.00011  -0.00004  -0.00015   3.09444
   D85        1.06813   0.00000  -0.00008  -0.00005  -0.00013   1.06801
   D86        1.06534   0.00000  -0.00011  -0.00001  -0.00012   1.06522
   D87       -1.06251   0.00000  -0.00011  -0.00004  -0.00014  -1.06266
   D88       -3.08897   0.00000  -0.00008  -0.00004  -0.00012  -3.08909
   D89       -3.13936   0.00000  -0.00009  -0.00001  -0.00010  -3.13946
   D90        1.01597   0.00000  -0.00009  -0.00004  -0.00012   1.01584
   D91       -1.01049   0.00000  -0.00006  -0.00004  -0.00010  -1.01059
   D92        0.00731   0.00001   0.00084   0.00024   0.00108   0.00840
   D93       -3.13318   0.00000   0.00078   0.00020   0.00099  -3.13219
   D94        2.13725   0.00001   0.00082   0.00028   0.00110   2.13835
   D95       -1.00324   0.00001   0.00077   0.00024   0.00101  -1.00223
   D96       -2.12356   0.00000   0.00083   0.00026   0.00108  -2.12247
   D97        1.01914   0.00000   0.00077   0.00022   0.00099   1.02013
   D98        3.14146   0.00000   0.00008  -0.00008   0.00000   3.14146
   D99        0.00229   0.00000  -0.00012  -0.00020  -0.00032   0.00197
   D100      -0.00108   0.00000   0.00013  -0.00005   0.00008  -0.00100
   D101      -3.14026   0.00000  -0.00007  -0.00017  -0.00024  -3.14050
   D102       3.14157   0.00000  -0.00006   0.00010   0.00004  -3.14157
   D103       0.00479   0.00000  -0.00016   0.00007  -0.00009   0.00470
   D104       0.00083   0.00000  -0.00010   0.00007  -0.00003   0.00080
   D105      -3.13595   0.00000  -0.00020   0.00004  -0.00016  -3.13612
   D106       0.00095   0.00000  -0.00011   0.00001  -0.00010   0.00085
   D107      -3.12517   0.00000  -0.00034   0.00005  -0.00030  -3.12547
   D108       3.14031   0.00000   0.00008   0.00012   0.00019   3.14050
   D109       0.01418   0.00000  -0.00016   0.00016   0.00000   0.01418
   D110      -0.00026   0.00000   0.00003  -0.00007  -0.00004  -0.00030
   D111      -3.13255   0.00000  -0.00006  -0.00003  -0.00009  -3.13263
   D112       3.13653   0.00000   0.00014  -0.00004   0.00010   3.13663
   D113       0.00424   0.00000   0.00005   0.00000   0.00005   0.00429
   D114      -0.00041   0.00000   0.00005   0.00004   0.00008  -0.00033
   D115       3.12484   0.00000   0.00029   0.00000   0.00028   3.12513
   D116       3.13172   0.00000   0.00014   0.00000   0.00014   3.13185
   D117      -0.02621   0.00000   0.00038  -0.00004   0.00034  -0.02587
   D118      -1.05291   0.00000   0.00002   0.00007   0.00009  -1.05282
   D119       0.93218   0.00001  -0.00033   0.00017  -0.00015   0.93202
   D120      -3.07064   0.00000  -0.00053  -0.00006  -0.00059  -3.07123
   D121       2.10775   0.00000  -0.00026   0.00012  -0.00015   2.10760
   D122      -2.19036   0.00000  -0.00061   0.00022  -0.00039  -2.19075
   D123       0.09001   0.00000  -0.00082  -0.00001  -0.00083   0.08919
   D124      -0.49601   0.00000  -0.00059  -0.00034  -0.00093  -0.49694
   D125      -2.47537   0.00000  -0.00026  -0.00031  -0.00057  -2.47595
   D126       1.58649   0.00000   0.00001  -0.00021  -0.00020   1.58629
   D127       2.75199   0.00000  -0.00046  -0.00040  -0.00087   2.75112
   D128       0.77263   0.00000  -0.00013  -0.00038  -0.00051   0.77211
   D129      -1.44870   0.00000   0.00014  -0.00028  -0.00014  -1.44884
         Item               Value     Threshold  Converged?
 Maximum Force            0.000016     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.018798     0.001800     NO 
 RMS     Displacement     0.003381     0.001200     NO 
 Predicted change in Energy=-1.803653D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.240040   -3.182141    1.623327
      3          6           0       -1.998103   -2.677032    0.944805
      4          6           0       -1.798000   -1.655982    0.033020
      5          7           0       -0.713667   -3.165868    1.227061
      6          6           0        0.212481   -2.457757    0.514192
      7          7           0       -0.414805   -1.514753   -0.229075
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.202194    4.321845    1.158817
     10          6           0       -1.195160    3.492190    0.412384
     11          6           0       -1.253435    2.200471   -0.076566
     12          7           0        0.116287    3.918495    0.146657
     13          6           0        0.807267    2.919581   -0.474301
     14          7           0       -0.002510    1.842304   -0.628696
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.707111   -0.011663    0.998247
     17          6           0        4.577637   -0.110464    0.008027
     18          6           0        3.207453    0.020167    0.154619
     19          7           0        4.772264   -0.379776   -1.355574
     20          6           0        3.563331   -0.406893   -1.994291
     21          7           0        2.575714   -0.165378   -1.101220
     22          1           0       -4.309461   -3.029463    3.520426
     23          1           0       -3.425326   -1.552814    3.092020
     24          1           0       -2.551819   -2.970442    3.714010
     25          1           0       -4.109634   -2.873040    1.033253
     26          1           0       -3.243827   -4.280525    1.631321
     27          1           0       -2.540762   -1.028707   -0.434015
     28          1           0       -0.506660   -3.931834    1.859021
     29          1           0        1.275768   -2.630584    0.548835
     30          1           0       -2.172073    3.172294    3.035539
     31          1           0       -2.806880    4.820646    3.196337
     32          1           0       -1.063087    4.561298    3.036864
     33          1           0       -3.206934    3.993898    0.870396
     34          1           0       -2.120345    5.373909    0.854505
     35          1           0       -2.085798    1.516534   -0.051981
     36          1           0        0.490593    4.831930    0.381389
     37          1           0        1.836398    2.989162   -0.787321
     38          1           0        4.690087    1.234629    2.494837
     39          1           0        4.571734   -0.517042    2.809723
     40          1           0        6.087045    0.342500    3.108795
     41          1           0        6.280386   -0.950046    0.987669
     42          1           0        6.401788    0.778264    0.677625
     43          1           0        2.648167    0.230815    1.051870
     44          1           0        5.671551   -0.535005   -1.799120
     45          1           0        3.431186   -0.601303   -3.046463
     46          8           0       -0.563313   -0.428650   -3.286743
     47          1           0       -0.915557   -1.309089   -3.529782
     48          1           0       -0.676562    0.211353   -4.017510
     49         42           0        0.492981   -0.040555   -1.429275
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554276   0.000000
     3  C    2.542336   1.502643   0.000000
     4  C    3.572005   2.633955   1.383450   0.000000
     5  N    3.289051   2.557313   1.402998   2.209358   0.000000
     6  C    4.419784   3.697947   2.262783   2.217296   1.366511
     7  N    4.585239   3.767430   2.288169   1.414874   2.221673
     8  C    6.996060   7.563586   7.106039   6.447469   7.637270
     9  C    7.324801   7.589645   7.005122   6.096327   7.634541
    10  C    7.041981   7.084816   6.243996   5.197211   6.724974
    11  C    6.163347   5.984041   5.038627   3.896253   5.548728
    12  N    7.997136   7.991528   6.971991   5.895100   7.214173
    13  C    7.821216   7.616545   6.419193   5.289666   6.499274
    14  N    6.732274   6.387351   5.184852   3.987437   5.388075
    15  C    9.117421   9.182966   7.947315   7.672231   6.972655
    16  C    9.691204   9.512842   8.153365   7.743522   7.157357
    17  C    8.901810   8.553389   7.120756   6.560334   6.230524
    18  C    7.687872   7.347247   5.915834   5.280040   5.164894
    19  N    9.555677   8.995783   7.510459   6.835588   6.672912
    20  C    8.888068   8.189934   6.687403   5.866352   6.023435
    21  N    7.689774   7.095563   5.604857   4.757917   5.024327
    22  H    1.095061   2.183107   3.478564   4.511750   4.267067
    23  H    1.096207   2.201386   2.812715   3.466456   3.665121
    24  H    1.097271   2.211203   2.839223   3.980670   3.098695
    25  H    2.179227   1.095411   2.122453   2.797383   3.414073
    26  H    2.184281   1.098419   2.143438   3.396058   2.794208
    27  H    3.956397   3.059236   2.216438   1.078560   3.265716
    28  H    3.377698   2.844109   2.152841   3.190821   1.014362
    29  H    5.301082   4.674534   3.298057   3.265572   2.168956
    30  H    5.945436   6.596494   6.214181   5.698008   6.750543
    31  H    7.492025   8.167411   7.870114   7.278126   8.487873
    32  H    7.573966   8.166888   7.592390   6.943899   7.943965
    33  H    7.000856   7.215507   6.779979   5.882809   7.589851
    34  H    8.419312   8.663187   8.052375   7.085063   8.662871
    35  H    5.367831   5.120203   4.311295   3.186677   5.044162
    36  H    8.844517   8.926666   7.930671   6.888542   8.132046
    37  H    8.599876   8.346642   7.057579   5.954760   6.960242
    38  H    8.978174   9.118898   7.901618   7.517409   7.083232
    39  H    8.240712   8.338710   7.162837   7.041361   6.120177
    40  H    9.932249  10.080884   8.897755   8.696450   7.880308
    41  H   10.032365   9.799225   8.456814   8.165171   7.340569
    42  H   10.642243  10.466327   9.086727   8.577737   8.154002
    43  H    6.983863   6.829774   5.482231   4.936239   4.782266
    44  H   10.499398   9.906408   8.422647   7.772227   7.539908
    45  H    9.387321   8.542419   7.050961   6.159541   6.482269
    46  O    7.305212   6.233408   5.001984   3.748550   5.281041
    47  H    7.177857   5.955341   4.802614   3.686815   5.110376
    48  H    8.113182   7.064436   5.891842   4.599060   6.237990
    49  Mo   6.490622   5.755292   4.335062   3.161725   4.275477
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354692   0.000000
     8  C    7.370235   6.633229   0.000000
     9  C    7.225593   6.259943   1.553856   0.000000
    10  C    6.115038   5.107828   2.544249   1.503199   0.000000
    11  C    4.919044   3.811751   3.517566   2.631833   1.382392
    12  N    6.387561   5.472058   3.358948   2.561740   1.404364
    13  C    5.499696   4.606182   4.459019   3.700037   2.263583
    14  N    4.454541   3.405806   4.567201   3.765891   2.286567
    15  C    6.027070   6.491906   8.270319   8.553199   7.460105
    16  C    6.033958   6.422106   8.989938   9.020099   7.762833
    17  C    4.982025   5.191601   8.353231   8.181429   6.816730
    18  C    3.903750   3.952715   7.184940   6.984062   5.612877
    19  N    5.348426   5.427970   9.164835   8.778979   7.329935
    20  C    4.661194   4.490981   8.649225   8.095945   6.605920
    21  N    3.667346   3.394798   7.412517   6.933350   5.467019
    22  H    5.460059   5.614397   7.627796   8.003718   7.867068
    23  H    4.549479   4.482673   5.937033   6.304359   6.132386
    24  H    4.259464   4.715271   7.267731   7.734901   7.382877
    25  H    4.372935   4.134027   7.562200   7.444492   7.028214
    26  H    4.064053   4.371949   8.639543   8.678078   8.130065
    27  H    3.243706   2.190419   6.123657   5.592866   4.792239
    28  H    2.120997   3.195444   8.327243   8.455078   7.594928
    29  H    1.077798   2.169853   7.901747   7.797728   6.603974
    30  H    6.613680   5.976128   1.096249   2.201014   2.817381
    31  H    8.323797   7.588989   1.095144   2.183102   3.480349
    32  H    7.566907   6.928566   1.097120   2.209516   2.836958
    33  H    7.310481   6.272963   2.177977   1.095554   2.123375
    34  H    8.178807   7.178905   2.184477   1.098246   2.142966
    35  H    4.625757   3.465874   3.850351   3.057671   2.216323
    36  H    7.296199   6.439937   3.493141   2.848804   2.153515
    37  H    5.830950   5.066045   5.359652   4.676935   3.298890
    38  H    6.132342   6.406147   7.366235   7.669380   6.638473
    39  H    5.295179   5.924128   8.132485   8.486838   7.421472
    40  H    7.005991   7.540877   9.014394   9.399419   8.379838
    41  H    6.270315   6.828246   9.943538   9.988809   8.714828
    42  H    6.986133   7.248859   9.339411   9.317565   8.071516
    43  H    3.667436   3.750950   6.369916   6.346177   5.081011
    44  H    6.232963   6.361499  10.114823   9.712582   8.262008
    45  H    5.146334   4.854247   9.282416   8.582350   7.079787
    46  O    4.377926   3.248231   7.716890   6.709407   5.427317
    47  H    4.352659   3.344805   8.398806   7.439477   6.218612
    48  H    5.333936   4.171354   7.936385   6.783662   5.536859
    49  Mo   3.114259   2.106612   6.446489   5.743929   4.326871
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208523   0.000000
    13  C    2.218514   1.364138   0.000000
    14  N    1.413486   2.219427   1.356504   0.000000
    15  C    7.210501   6.678033   5.913312   6.259001   0.000000
    16  C    7.382273   6.886847   5.896530   6.219639   1.543156
    17  C    6.272876   6.012934   4.861018   5.019608   2.542795
    18  C    4.970583   4.975172   3.816155   3.773278   3.057219
    19  N    6.678517   6.512293   5.232934   5.316433   3.874691
    20  C    5.803210   5.930831   4.579485   4.431587   4.781273
    21  N    4.616225   4.927880   3.610734   3.301712   4.442234
    22  H    7.044847   8.901892   8.805105   7.713569  10.152001
    23  H    5.370679   7.152161   7.115884   6.089845   8.868171
    24  H    6.541606   8.203795   7.969804   6.965672   8.526480
    25  H    5.927064   8.047944   7.746166   6.470317   9.953408
    26  H    6.991556   8.984349   8.525640   7.287170   9.653447
    27  H    3.494649   5.645521   5.176862   3.837099   8.383169
    28  H    6.473742   8.059027   7.356133   6.307422   7.137104
    29  H    5.488815   6.663076   5.663094   4.798677   5.257123
    30  H    3.387261   3.760192   4.610782   4.461221   7.966717
    31  H    4.471063   4.319644   5.490874   5.600526   9.259454
    32  H    3.911929   3.187069   4.303689   4.685518   7.632522
    33  H    2.815898   3.401952   4.367629   4.140648   9.347224
    34  H    3.418938   2.760761   4.044795   4.376911   9.079088
    35  H    1.077591   3.264667   3.242950   2.186050   7.822333
    36  H    3.189974   1.014676   2.118860   3.193945   6.882836
    37  H    3.267151   2.166740   1.077931   2.173024   5.405744
    38  H    6.547550   5.799719   5.170216   5.669761   1.097079
    39  H    7.046143   6.827658   6.063531   6.189745   1.097016
    40  H    8.214696   7.563859   6.881568   7.300749   1.094381
    41  H    8.235097   7.899755   6.860496   7.062906   2.172208
    42  H    7.822653   7.046311   6.100068   6.622211   2.172522
    43  H    4.513913   4.563860   3.598274   3.528071   2.926620
    44  H    7.642346   7.381103   6.111511   6.262305   4.335126
    45  H    6.214169   6.450826   5.088967   4.858712   5.835336
    46  O    4.206398   5.581019   4.582463   3.540755   8.171203
    47  H    4.935167   6.473681   5.494154   4.379638   8.708288
    48  H    4.452012   5.631324   4.700062   3.820787   8.746037
    49  Mo   3.146742   4.277796   3.126204   2.105135   6.119315
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505327   0.000000
    18  C    2.638372   1.384181   0.000000
    19  N    2.559280   1.403501   2.211170   0.000000
    20  C    3.702335   2.264059   2.219650   1.367558   0.000000
    21  N    3.773199   2.289353   1.417975   2.221598   1.353253
    22  H   10.761051   9.991897   8.782534  10.643024   9.963475
    23  H    9.495285   8.697057   7.422692   9.399872   8.719233
    24  H    9.183663   8.528946   7.401501   9.276553   8.749374
    25  H   10.225320   9.173417   7.917222   9.529479   8.609431
    26  H    9.936964   9.011092   7.892757   9.401867   8.630614
    27  H    8.432862   7.190979   5.872700   7.399375   6.330961
    28  H    7.397271   6.624131   5.684886   7.128659   6.621031
    29  H    5.166964   4.188772   3.303527   4.573663   4.079858
    30  H    8.738975   8.093263   6.868399   8.951139   8.426425
    31  H   10.033487   9.434631   8.274591  10.257081   9.739064
    32  H    8.420423   7.925716   6.867803   8.818109   8.449804
    33  H    9.773488   8.842455   7.579396   9.367581   8.567957
    34  H    9.502322   8.698151   7.585369   9.246481   8.592874
    35  H    8.010480   6.859452   5.504571   7.233835   6.275731
    36  H    7.145136   6.424218   5.530444   6.965029   6.521567
    37  H    5.213024   4.213626   3.403230   4.504660   3.996531
    38  H    2.197126   2.829512   3.024853   4.175969   4.910849
    39  H    2.196802   2.831050   3.033056   4.172380   4.909945
    40  H    2.173521   3.478254   4.138007   4.709662   5.742143
    41  H    1.099691   2.136341   3.328394   2.844368   4.070564
    42  H    1.099708   2.136756   3.324457   2.851368   4.074379
    43  H    3.069008   2.220120   1.078069   3.268087   3.243962
    44  H    2.846122   2.154684   3.193288   1.014665   2.121107
    45  H    4.678375   3.299270   3.268518   2.169487   1.078111
    46  O    7.606131   6.114419   5.124753   5.674521   4.324361
    47  H    8.126875   6.642889   5.686911   6.159718   4.819972
    48  H    8.121504   6.626848   5.703402   6.093033   4.738390
    49  Mo   5.751595   4.330720   3.143369   4.293340   3.143325
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.773154   0.000000
    23  H    7.451223   1.773618   0.000000
    24  H    7.572742   1.769255   1.777514   0.000000
    25  H    7.522053   2.500085   2.539645   3.102053   0.000000
    26  H    7.633366   2.503887   3.099515   2.555931   1.757362
    27  H    5.231523   4.771679   3.672882   4.580018   2.831218
    28  H    5.696512   4.246862   3.962151   2.923685   3.845043
    29  H    3.238793   6.339104   5.452491   4.978379   5.412578
    30  H    7.127013   6.577639   4.888811   6.191747   6.656527
    31  H    8.503043   7.999188   6.404244   7.812432   8.097463
    32  H    7.259895   8.269972   6.554813   7.707266   8.280416
    33  H    7.390931   7.587215   5.979073   7.550983   6.927931
    34  H    7.520740   9.083834   7.395197   8.831259   8.485364
    35  H    5.065513   6.194583   4.593470   5.876462   4.953989
    36  H    5.614173   9.731165   7.965356   9.013303   8.997420
    37  H    3.255187   9.620402   7.960187   8.662293   8.546064
    38  H    4.400251  10.011303   8.601534   8.462518   9.820603
    39  H    4.404911   9.257050   8.068796   7.588274   9.169117
    40  H    5.505598  10.937409   9.699366   9.272100  10.891273
    41  H    4.324784  11.085292   9.949496   9.461648  10.566575
    42  H    4.323608  11.717984  10.384382  10.170521  11.133215
    43  H    2.190436   8.070426   6.650629   6.661448   7.436540
    44  H    3.194980  11.581904  10.378456  10.195576  10.447981
    45  H    2.169294  10.437318   9.251925   9.333444   8.869546
    46  O    3.833969   8.193620   7.081206   7.708788   6.100312
    47  H    4.403972   8.011473   7.085662   7.609860   5.785271
    48  H    4.384515   8.973367   7.823900   8.568361   6.841759
    49  Mo   2.112102   7.516420   6.171075   6.656457   5.938946
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.915895   0.000000
    28  H    2.768667   4.221816   0.000000
    29  H    4.931615   4.254164   2.566493   0.000000
    30  H    7.659307   5.460965   7.390969   7.193378   0.000000
    31  H    9.245081   6.889500   9.147969   8.899332   1.773669
    32  H    9.214609   6.743788   8.592451   7.961388   1.777410
    33  H    8.309419   5.231810   8.431257   8.005110   2.536497
    34  H    9.750577   6.544504   9.497889   8.700513   3.099467
    35  H    6.146579   2.613655   5.985843   5.372122   3.504535
    36  H    9.926986   6.648388   8.943236   7.505574   4.109586
    37  H    9.192762   5.952112   7.771309   5.803548   5.542170
    38  H    9.701009   8.123179   7.355459   5.512201   7.150954
    39  H    8.754166   7.833980   6.193119   4.521290   7.690327
    40  H   10.517626   9.427129   7.956684   6.208140   8.730758
    41  H   10.110243   8.935325   7.464202   5.297451   9.624528
    42  H   10.933378   9.190761   8.444369   6.157345   9.208813
    43  H    7.443356   5.542494   5.285080   3.213117   5.985145
    44  H   10.260644   8.339625   7.942967   5.406223   9.931789
    45  H    8.942827   6.532360   7.117784   4.657250   9.089956
    46  O    6.797754   3.522561   6.225303   4.789822   7.451588
    47  H    6.394315   3.507661   6.007095   4.814912   8.047675
    48  H    7.660099   4.225450   7.192251   5.721862   7.794179
    49  Mo   6.427156   3.342243   5.191746   3.351705   6.112240
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770172   0.000000
    33  H    2.500711   3.100259   0.000000
    34  H    2.502320   2.557503   1.756519   0.000000
    35  H    4.689210   4.456174   2.871421   3.962607   0.000000
    36  H    4.335596   3.088480   3.822713   2.708243   4.221072
    37  H    6.386227   5.050051   5.403029   4.902900   4.253585
    38  H    8.340033   6.667798   8.521462   8.136726   7.244195
    39  H    9.115060   7.588961   9.198763   9.127437   7.526454
    40  H    9.958080   8.302278  10.233337   9.887272   8.841053
    41  H   10.988973   9.407482  10.698860  10.515819   8.783959
    42  H   10.367465   8.694924  10.134348   9.683904   8.550817
    43  H    7.444651   6.038766   6.962467   7.016344   5.028119
    44  H   11.203633   9.732132  10.318177  10.132652   8.212050
    45  H   10.357778   9.157391   8.973422   9.041029   6.624898
    46  O    8.638231   8.070772   6.620383   7.296848   4.070060
    47  H    9.294699   8.809316   7.261793   8.083066   4.631275
    48  H    8.821759   8.296723   6.678477   7.243827   4.406230
    49  Mo   7.477743   6.598848   5.937564   6.431294   3.312335
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563760   0.000000
    38  H    5.919712   4.689828   0.000000
    39  H    7.152903   5.719638   1.783679   0.000000
    40  H    7.675546   6.344489   1.767577   1.767604   0.000000
    41  H    8.204909   6.198144   3.094093   2.535127   2.491432
    42  H    7.173715   5.279860   2.537804   3.093988   2.489888
    43  H    5.125908   3.413220   2.694296   2.710987   4.008653
    44  H    7.771804   5.305835   4.746887   4.738286   5.003027
    45  H    7.065216   4.531943   5.971723   5.966814   6.769901
    46  O    6.499201   4.866947   7.986950   7.971413   9.258771
    47  H    7.415297   5.793903   8.613349   8.421819   9.789530
    48  H    6.485545   4.946243   8.500510   8.642123   9.825874
    49  Mo   5.198039   3.375805   5.885613   5.901895   7.213484
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760092   0.000000
    43  H    3.819892   3.811749   0.000000
    44  H    2.882557   2.896927   4.225574   0.000000
    45  H    4.951140   4.959487   4.254630   2.565053   0.000000
    46  O    8.085708   8.104658   5.438020   6.410761   4.005442
    47  H    8.503992   8.694990   6.005245   6.854516   4.430433
    48  H    8.648688   8.512856   6.062410   6.765859   4.298481
    49  Mo   6.337417   6.326411   3.297657   5.215252   3.400409
                   46         47         48         49
    46  O    0.000000
    47  H    0.978936   0.000000
    48  H    0.977982   1.614540   0.000000
    49  Mo   2.171765   2.829362   2.851360   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.629347   -2.501612    2.227063
      2          6           0       -4.199253   -3.089622    0.854096
      3          6           0       -2.812199   -2.669721    0.456982
      4          6           0       -2.359591   -1.690464   -0.409122
      5          7           0       -1.650747   -3.212522    1.026894
      6          6           0       -0.552322   -2.575348    0.522092
      7          7           0       -0.946944   -1.627154   -0.361306
      8          6           0       -2.859922    4.263617    2.013367
      9          6           0       -2.666459    4.333865    0.473202
     10          6           0       -1.567914    3.430882   -0.014062
     11          6           0       -1.589365    2.128306   -0.476493
     12          7           0       -0.208392    3.782221    0.008328
     13          6           0        0.545275    2.730183   -0.423037
     14          7           0       -0.269666    1.690180   -0.730230
     15          6           0        4.061344   -0.030089    3.448063
     16          6           0        4.829217   -0.392005    2.159374
     17          6           0        3.941560   -0.466802    0.945916
     18          6           0        2.582207   -0.263186    0.782653
     19          7           0        4.416043   -0.790181   -0.334751
     20          6           0        3.377679   -0.777899   -1.224618
     21          7           0        2.232876   -0.458152   -0.577718
     22          1           0       -5.649591   -2.821459    2.463619
     23          1           0       -4.611667   -1.405671    2.210680
     24          1           0       -3.977125   -2.843920    3.040350
     25          1           0       -4.899028   -2.757064    0.079728
     26          1           0       -4.266155   -4.185590    0.884157
     27          1           0       -2.945114   -1.042587   -1.042139
     28          1           0       -1.631037   -3.966675    1.704976
     29          1           0        0.465913   -2.799806    0.794973
     30          1           0       -3.114338    3.246568    2.333753
     31          1           0       -3.675723    4.928950    2.315265
     32          1           0       -1.956882    4.577773    2.551416
     33          1           0       -3.599861    4.047179   -0.023599
     34          1           0       -2.460932    5.369958    0.172509
     35          1           0       -2.443673    1.487951   -0.622467
     36          1           0        0.155605    4.683054    0.300854
     37          1           0        1.620298    2.737975   -0.501770
     38          1           0        3.579212    0.952033    3.367022
     39          1           0        3.296665   -0.780245    3.684658
     40          1           0        4.754707    0.011949    4.293728
     41          1           0        5.337350   -1.357676    2.295757
     42          1           0        5.620493    0.351290    1.984008
     43          1           0        1.851905    0.004505    1.529134
     44          1           0        5.380750   -1.004607   -0.564766
     45          1           0        3.469594   -0.999958   -2.275601
     46          8           0       -0.358092   -0.636109   -3.398095
     47          1           0       -0.696930   -1.505380   -3.694530
     48          1           0       -0.271802   -0.015623   -4.149095
     49         42           0        0.283678   -0.240368   -1.361411
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1885281      0.1489379      0.1179753
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.8943921470 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12988 LenP2D=   51051.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.68D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000324   -0.000007   -0.000219 Ang=   0.04 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587265     A.U. after   13 cycles
            NFock= 13  Conv=0.49D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12988 LenP2D=   51051.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001301    0.000001593    0.000001486
      3        6          -0.000007765    0.000005079    0.000004391
      4        6           0.000004923   -0.000014883   -0.000007605
      5        7           0.000006346    0.000001788   -0.000001134
      6        6           0.000006381   -0.000003017    0.000004771
      7        7          -0.000008779    0.000007516   -0.000002960
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000304    0.000003426   -0.000007316
     10        6          -0.000002448   -0.000003155   -0.000000799
     11        6          -0.000003764    0.000004889    0.000001150
     12        7           0.000008075   -0.000003453    0.000009744
     13        6           0.000000422    0.000007571   -0.000000053
     14        7          -0.000011492   -0.000008800   -0.000006237
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000000426   -0.000001096   -0.000000801
     17        6          -0.000008046   -0.000000522    0.000008953
     18        6           0.000008142    0.000001177   -0.000002027
     19        7           0.000005198   -0.000002084   -0.000002621
     20        6          -0.000004586   -0.000005565    0.000001948
     21        7           0.000005316    0.000004927    0.000004660
     22        1           0.000000282   -0.000000169   -0.000000439
     23        1           0.000000460   -0.000000485   -0.000000001
     24        1          -0.000000250    0.000000626    0.000000654
     25        1           0.000000421    0.000001512   -0.000000007
     26        1           0.000000154   -0.000000618   -0.000000964
     27        1           0.000001001    0.000002991    0.000002497
     28        1          -0.000000983   -0.000000210   -0.000000429
     29        1          -0.000000038   -0.000001471   -0.000003028
     30        1           0.000000586    0.000000926    0.000000569
     31        1          -0.000001392    0.000000989    0.000000880
     32        1          -0.000001452    0.000001610   -0.000001799
     33        1           0.000001844   -0.000002182    0.000001390
     34        1          -0.000002671   -0.000000442   -0.000002608
     35        1          -0.000000883    0.000000677   -0.000005007
     36        1          -0.000000502    0.000000176   -0.000000540
     37        1          -0.000001687    0.000001255   -0.000004879
     38        1           0.000000127   -0.000000918    0.000000521
     39        1          -0.000000258    0.000000163    0.000000085
     40        1           0.000002167   -0.000000113   -0.000001498
     41        1           0.000002384    0.000000146   -0.000004107
     42        1          -0.000002005    0.000004080    0.000000523
     43        1          -0.000001543   -0.000003867    0.000000595
     44        1          -0.000000075   -0.000002048   -0.000000507
     45        1           0.000001241    0.000000183   -0.000000317
     46        8          -0.000003568   -0.000005171    0.000005988
     47        1           0.000002368    0.000000254    0.000002972
     48        1           0.000000197    0.000006504   -0.000002150
     49       42           0.000005202    0.000007264    0.000004400
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014883 RMS     0.000003779

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000009429 RMS     0.000002604
 Search for a local minimum.
 Step number  41 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
 DE= -1.43D-07 DEPred=-1.80D-07 R= 7.93D-01
 Trust test= 7.93D-01 RLast= 1.46D-02 DXMaxT set to 2.27D-01
 ITU=  0  0  0  1  0 -1 -1 -1  0  0  0  0  1  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00043   0.00086   0.00123   0.00210   0.00231
     Eigenvalues ---    0.00233   0.00246   0.00296   0.00415   0.00460
     Eigenvalues ---    0.00760   0.01060   0.01239   0.01358   0.01452
     Eigenvalues ---    0.01465   0.01477   0.01625   0.01725   0.01854
     Eigenvalues ---    0.01885   0.01926   0.02002   0.02027   0.02141
     Eigenvalues ---    0.02265   0.02381   0.02573   0.02695   0.03795
     Eigenvalues ---    0.03996   0.04050   0.04151   0.04351   0.04565
     Eigenvalues ---    0.04789   0.05163   0.05310   0.05330   0.05345
     Eigenvalues ---    0.05360   0.05371   0.05467   0.05558   0.05568
     Eigenvalues ---    0.05568   0.08861   0.09412   0.09431   0.09554
     Eigenvalues ---    0.11803   0.11946   0.12851   0.12930   0.12957
     Eigenvalues ---    0.14244   0.14522   0.15031   0.15714   0.15891
     Eigenvalues ---    0.15932   0.15978   0.15984   0.15995   0.15996
     Eigenvalues ---    0.15999   0.16000   0.16001   0.16002   0.16008
     Eigenvalues ---    0.16016   0.16022   0.16039   0.16063   0.16084
     Eigenvalues ---    0.16096   0.16261   0.17298   0.18922   0.20609
     Eigenvalues ---    0.21951   0.22820   0.22922   0.23088   0.23232
     Eigenvalues ---    0.23846   0.24132   0.24692   0.24955   0.25384
     Eigenvalues ---    0.26132   0.27371   0.27585   0.28099   0.32110
     Eigenvalues ---    0.32135   0.32916   0.33720   0.33764   0.33782
     Eigenvalues ---    0.33829   0.33843   0.33938   0.34021   0.34047
     Eigenvalues ---    0.34088   0.34096   0.34133   0.34214   0.34259
     Eigenvalues ---    0.34287   0.34375   0.35764   0.36077   0.36206
     Eigenvalues ---    0.36335   0.36397   0.36410   0.38695   0.39147
     Eigenvalues ---    0.40329   0.42764   0.42923   0.43070   0.45397
     Eigenvalues ---    0.45433   0.45486   0.45567   0.45575   0.45624
     Eigenvalues ---    0.49626   0.50077   0.50761   0.53061   0.54176
     Eigenvalues ---    0.54576   0.54865   0.586651000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-6.51537096D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.50345   -0.64316    0.43298   -0.54915    0.25588
 Iteration  1 RMS(Cart)=  0.00350903 RMS(Int)=  0.00000578
 Iteration  2 RMS(Cart)=  0.00000925 RMS(Int)=  0.00000016
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000016
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00001   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00001   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00001   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93716   0.00000   0.00002   0.00000   0.00002   2.93718
    R2        2.06937   0.00000   0.00000   0.00000   0.00000   2.06937
    R3        2.07153   0.00000   0.00000   0.00000   0.00000   2.07153
    R4        2.07354   0.00000   0.00000   0.00000  -0.00001   2.07353
    R5        2.83958   0.00000   0.00000   0.00000   0.00000   2.83958
    R6        2.07003   0.00000   0.00000   0.00000   0.00000   2.07003
    R7        2.07571   0.00000  -0.00001   0.00000  -0.00001   2.07570
    R8        2.61434   0.00000  -0.00001   0.00000   0.00000   2.61434
    R9        2.65128   0.00001   0.00000   0.00000   0.00000   2.65128
   R10        2.67372  -0.00001  -0.00002  -0.00001  -0.00003   2.67370
   R11        2.03818   0.00000   0.00000   0.00000   0.00000   2.03819
   R12        2.58233   0.00000   0.00002   0.00000   0.00002   2.58236
   R13        1.91687   0.00000   0.00000   0.00000   0.00000   1.91687
   R14        2.56000   0.00001  -0.00001   0.00001  -0.00001   2.55999
   R15        2.03674   0.00000   0.00000   0.00000   0.00000   2.03675
   R16        3.98092   0.00000   0.00004  -0.00001   0.00003   3.98095
   R17        2.93636   0.00001  -0.00001   0.00000  -0.00001   2.93636
   R18        2.07161   0.00000  -0.00001   0.00000  -0.00001   2.07161
   R19        2.06952   0.00000   0.00001   0.00000   0.00000   2.06953
   R20        2.07326   0.00000   0.00001   0.00000   0.00001   2.07327
   R21        2.84063  -0.00001  -0.00005   0.00000  -0.00006   2.84058
   R22        2.07030   0.00000  -0.00002   0.00000  -0.00001   2.07029
   R23        2.07538   0.00000   0.00002   0.00000   0.00001   2.07540
   R24        2.61234   0.00000  -0.00004   0.00000  -0.00004   2.61230
   R25        2.65386   0.00000   0.00004   0.00000   0.00004   2.65390
   R26        2.67110   0.00000   0.00001   0.00000   0.00002   2.67112
   R27        2.03635   0.00000   0.00000  -0.00001  -0.00001   2.03634
   R28        2.57785   0.00000   0.00001  -0.00001   0.00000   2.57785
   R29        1.91746   0.00000   0.00000   0.00000   0.00000   1.91745
   R30        2.56342   0.00001  -0.00002   0.00001   0.00000   2.56342
   R31        2.03699   0.00000   0.00001   0.00000   0.00000   2.03700
   R32        3.97813   0.00000  -0.00003   0.00001  -0.00002   3.97811
   R33        2.91614   0.00000   0.00000  -0.00001  -0.00001   2.91613
   R34        2.07318   0.00000  -0.00001   0.00000   0.00000   2.07317
   R35        2.07306   0.00000   0.00000   0.00000   0.00000   2.07306
   R36        2.06808   0.00000   0.00001   0.00000   0.00000   2.06808
   R37        2.84466  -0.00001   0.00000  -0.00001  -0.00001   2.84465
   R38        2.07811   0.00000   0.00000   0.00000   0.00000   2.07812
   R39        2.07815   0.00000   0.00000   0.00000   0.00001   2.07816
   R40        2.61572  -0.00001  -0.00001   0.00000  -0.00001   2.61571
   R41        2.65223   0.00000   0.00000   0.00000   0.00001   2.65224
   R42        2.67958   0.00000   0.00002   0.00000   0.00001   2.67960
   R43        2.03725   0.00000   0.00000   0.00000   0.00000   2.03725
   R44        2.58431   0.00000  -0.00001   0.00000  -0.00001   2.58430
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55728   0.00000   0.00000  -0.00001  -0.00001   2.55727
   R47        2.03734   0.00000   0.00000   0.00000   0.00000   2.03734
   R48        3.99130   0.00000  -0.00005   0.00003  -0.00002   3.99127
   R49        1.84992   0.00000  -0.00001   0.00000  -0.00001   1.84991
   R50        1.84812   0.00001   0.00001   0.00001   0.00001   1.84813
   R51        4.10404  -0.00001   0.00018  -0.00009   0.00009   4.10413
    A1        1.91573   0.00000   0.00000   0.00000   0.00000   1.91573
    A2        1.93967   0.00000  -0.00002   0.00000  -0.00002   1.93964
    A3        1.95220   0.00000  -0.00002   0.00000  -0.00002   1.95219
    A4        1.88627   0.00000   0.00001   0.00000   0.00000   1.88627
    A5        1.87817   0.00000   0.00002   0.00001   0.00003   1.87820
    A6        1.88954   0.00000   0.00001  -0.00001   0.00001   1.88955
    A7        1.96401   0.00000  -0.00005   0.00002  -0.00003   1.96398
    A8        1.91010   0.00000  -0.00002  -0.00001  -0.00002   1.91007
    A9        1.91393   0.00000   0.00002   0.00000   0.00002   1.91395
   A10        1.89444   0.00000   0.00004  -0.00001   0.00003   1.89447
   A11        1.92013   0.00000   0.00001   0.00000   0.00000   1.92014
   A12        1.85808   0.00000   0.00001   0.00000   0.00001   1.85809
   A13        2.29861   0.00000   0.00000  -0.00002  -0.00002   2.29859
   A14        2.15160   0.00001  -0.00001   0.00003   0.00002   2.15162
   A15        1.83105   0.00000   0.00000  -0.00001  -0.00001   1.83104
   A16        1.91469   0.00000   0.00000   0.00001   0.00001   1.91471
   A17        2.23320   0.00000  -0.00001   0.00000  -0.00002   2.23318
   A18        2.13528   0.00000   0.00001  -0.00001   0.00000   2.13528
   A19        1.91237   0.00000  -0.00001   0.00000   0.00000   1.91237
   A20        2.18373   0.00000   0.00000  -0.00001   0.00000   2.18373
   A21        2.18706   0.00000   0.00000   0.00000   0.00001   2.18707
   A22        1.91039   0.00000  -0.00001   0.00000  -0.00001   1.91038
   A23        2.17580   0.00000  -0.00002   0.00001  -0.00002   2.17578
   A24        2.19700   0.00000   0.00003  -0.00001   0.00002   2.19702
   A25        1.85622   0.00000   0.00001  -0.00001   0.00000   1.85622
   A26        2.21013   0.00000  -0.00009  -0.00002  -0.00011   2.21002
   A27        2.21452   0.00000   0.00004   0.00003   0.00008   2.21460
   A28        1.93962   0.00000   0.00004  -0.00001   0.00003   1.93965
   A29        1.91614   0.00000  -0.00002   0.00000  -0.00001   1.91613
   A30        1.95053   0.00000   0.00005   0.00000   0.00005   1.95058
   A31        1.88619   0.00000   0.00001   0.00001   0.00002   1.88621
   A32        1.88952   0.00000  -0.00002   0.00001  -0.00001   1.88951
   A33        1.87968   0.00000  -0.00008  -0.00001  -0.00009   1.87959
   A34        1.96614  -0.00001   0.00003  -0.00001   0.00002   1.96616
   A35        1.90876   0.00000   0.00001   0.00000   0.00001   1.90877
   A36        1.91488   0.00000   0.00003   0.00001   0.00004   1.91492
   A37        1.89489   0.00000  -0.00017  -0.00001  -0.00018   1.89472
   A38        1.91899   0.00000   0.00007   0.00002   0.00009   1.91908
   A39        1.85684   0.00000   0.00002  -0.00001   0.00001   1.85685
   A40        2.29577   0.00000   0.00001  -0.00001   0.00000   2.29577
   A41        2.15558   0.00000  -0.00001   0.00001  -0.00001   2.15557
   A42        1.82977   0.00000   0.00000   0.00001   0.00001   1.82978
   A43        1.91519   0.00000   0.00002   0.00000   0.00002   1.91521
   A44        2.23642   0.00000  -0.00005   0.00001  -0.00004   2.23638
   A45        2.13138   0.00000   0.00004  -0.00001   0.00003   2.13141
   A46        1.91438   0.00000  -0.00002  -0.00001  -0.00003   1.91435
   A47        2.18216   0.00000   0.00004   0.00000   0.00004   2.18220
   A48        2.18665   0.00000  -0.00002   0.00001  -0.00001   2.18664
   A49        1.90812   0.00000   0.00002   0.00001   0.00003   1.90815
   A50        2.17550   0.00000   0.00000  -0.00001  -0.00001   2.17549
   A51        2.19956   0.00000  -0.00002   0.00000  -0.00002   2.19954
   A52        1.85731   0.00000  -0.00001  -0.00001  -0.00002   1.85729
   A53        2.19382   0.00000  -0.00007   0.00002  -0.00004   2.19378
   A54        2.23075   0.00000   0.00007  -0.00002   0.00005   2.23080
   A55        1.94652   0.00000   0.00000   0.00000   0.00001   1.94653
   A56        1.94613   0.00000   0.00000   0.00000   0.00000   1.94613
   A57        1.91671   0.00000   0.00000  -0.00002  -0.00002   1.91669
   A58        1.89838   0.00000   0.00001   0.00000   0.00000   1.89839
   A59        1.87667   0.00000  -0.00001   0.00000  -0.00001   1.87666
   A60        1.87679   0.00000   0.00000   0.00001   0.00001   1.87680
   A61        1.97296   0.00000   0.00002   0.00000   0.00002   1.97298
   A62        1.90954   0.00000   0.00000   0.00002   0.00002   1.90956
   A63        1.90995   0.00000  -0.00001  -0.00001  -0.00001   1.90994
   A64        1.90584   0.00000   0.00000   0.00000   0.00000   1.90584
   A65        1.90639   0.00000  -0.00001  -0.00001  -0.00002   1.90637
   A66        1.85546   0.00000  -0.00001   0.00000   0.00000   1.85546
   A67        2.30080   0.00000   0.00003   0.00001   0.00004   2.30084
   A68        2.15035   0.00000  -0.00003  -0.00002  -0.00005   2.15031
   A69        1.83203   0.00000   0.00000   0.00001   0.00001   1.83204
   A70        1.91227   0.00000   0.00000   0.00000   0.00000   1.91227
   A71        2.23969   0.00000   0.00000   0.00001   0.00001   2.23971
   A72        2.13122   0.00000  -0.00001  -0.00001  -0.00001   2.13121
   A73        1.91239   0.00000   0.00000  -0.00001  -0.00001   1.91238
   A74        2.18581   0.00000   0.00000   0.00001   0.00001   2.18582
   A75        2.18498   0.00000   0.00000   0.00000   0.00000   2.18498
   A76        1.91070   0.00000   0.00001   0.00001   0.00002   1.91071
   A77        2.17456   0.00000   0.00000  -0.00001  -0.00001   2.17455
   A78        2.19789   0.00000  -0.00002   0.00001  -0.00001   2.19788
   A79        1.85739   0.00000  -0.00002   0.00000  -0.00001   1.85738
   A80        2.17627   0.00000   0.00009  -0.00003   0.00006   2.17634
   A81        2.24940   0.00000  -0.00007   0.00003  -0.00004   2.24935
   A82        1.94055   0.00000   0.00003   0.00000   0.00003   1.94059
   A83        2.15085   0.00000   0.00014   0.00000   0.00014   2.15099
   A84        2.18764   0.00000  -0.00014  -0.00002  -0.00016   2.18747
   A85        1.88369   0.00000  -0.00064   0.00007  -0.00057   1.88312
   A86        1.87034  -0.00001   0.00021  -0.00002   0.00018   1.87052
   A87        1.72403   0.00000   0.00062  -0.00028   0.00034   1.72437
   A88        1.79865   0.00001   0.00027   0.00005   0.00032   1.79897
   A89        1.95047  -0.00001   0.00025  -0.00023   0.00001   1.95048
   A90        2.21667   0.00000  -0.00078   0.00039  -0.00039   2.21628
    D1        3.12527   0.00000   0.00004   0.00000   0.00003   3.12531
    D2        1.01751   0.00000   0.00004   0.00000   0.00004   1.01755
    D3       -1.01466   0.00000   0.00002   0.00001   0.00003  -1.01463
    D4        1.03969   0.00000   0.00004   0.00000   0.00004   1.03973
    D5       -1.06807   0.00000   0.00004   0.00000   0.00004  -1.06803
    D6       -3.10025   0.00000   0.00003   0.00001   0.00004  -3.10021
    D7       -1.07447   0.00000   0.00006   0.00000   0.00006  -1.07441
    D8        3.10096   0.00000   0.00005   0.00001   0.00006   3.10102
    D9        1.06878   0.00000   0.00004   0.00001   0.00006   1.06883
   D10       -1.74696   0.00000   0.00105   0.00036   0.00141  -1.74555
   D11        1.31736   0.00000   0.00091   0.00039   0.00130   1.31866
   D12        0.36976   0.00000   0.00102   0.00036   0.00138   0.37114
   D13       -2.84911   0.00000   0.00088   0.00039   0.00127  -2.84783
   D14        2.39646   0.00000   0.00106   0.00035   0.00141   2.39787
   D15       -0.82241   0.00000   0.00092   0.00038   0.00130  -0.82110
   D16        3.06600   0.00000  -0.00014  -0.00003  -0.00017   3.06583
   D17       -0.07006   0.00000  -0.00029   0.00010  -0.00019  -0.07025
   D18       -0.00876   0.00000  -0.00002  -0.00006  -0.00008  -0.00883
   D19        3.13837   0.00000  -0.00017   0.00007  -0.00010   3.13827
   D20       -3.07755   0.00000   0.00009   0.00001   0.00010  -3.07746
   D21        0.07066   0.00000   0.00019   0.00002   0.00021   0.07087
   D22        0.00436   0.00000  -0.00002   0.00004   0.00002   0.00437
   D23       -3.13061   0.00000   0.00009   0.00004   0.00013  -3.13048
   D24        0.01003   0.00000   0.00005   0.00006   0.00011   0.01014
   D25       -3.06229   0.00000   0.00063  -0.00006   0.00057  -3.06171
   D26       -3.13673   0.00000   0.00019  -0.00006   0.00013  -3.13660
   D27        0.07414   0.00000   0.00077  -0.00018   0.00060   0.07474
   D28        0.00183   0.00000   0.00005   0.00000   0.00005   0.00188
   D29        3.14048   0.00000   0.00008   0.00003   0.00011   3.14059
   D30        3.13678   0.00000  -0.00006  -0.00001  -0.00006   3.13672
   D31       -0.00775   0.00000  -0.00003   0.00002  -0.00001  -0.00775
   D32       -0.00713   0.00000  -0.00006  -0.00004  -0.00010  -0.00722
   D33        3.06496   0.00000  -0.00065   0.00008  -0.00057   3.06439
   D34        3.13745   0.00000  -0.00009  -0.00006  -0.00015   3.13730
   D35       -0.07365   0.00000  -0.00068   0.00005  -0.00063  -0.07428
   D36        1.02717  -0.00001  -0.00030   0.00006  -0.00024   1.02693
   D37        2.95382   0.00000  -0.00019   0.00014  -0.00005   2.95377
   D38       -1.00381   0.00000  -0.00063   0.00042  -0.00022  -1.00403
   D39       -2.03129  -0.00001   0.00040  -0.00007   0.00033  -2.03096
   D40       -0.10463   0.00000   0.00052   0.00000   0.00052  -0.10412
   D41        2.22092   0.00000   0.00007   0.00028   0.00035   2.22127
   D42       -1.04530   0.00000   0.00042   0.00021   0.00063  -1.04467
   D43        1.06350   0.00000   0.00023   0.00019   0.00043   1.06393
   D44        3.09395   0.00000   0.00028   0.00019   0.00047   3.09441
   D45       -3.13103   0.00000   0.00038   0.00021   0.00059  -3.13044
   D46       -1.02222   0.00000   0.00020   0.00019   0.00039  -1.02184
   D47        1.00822   0.00000   0.00024   0.00018   0.00043   1.00865
   D48        1.06764   0.00000   0.00046   0.00022   0.00068   1.06831
   D49       -3.10675   0.00000   0.00027   0.00020   0.00047  -3.10628
   D50       -1.07630   0.00000   0.00032   0.00019   0.00051  -1.07579
   D51        1.61663   0.00000   0.00571   0.00000   0.00571   1.62235
   D52       -1.44498   0.00000   0.00574   0.00000   0.00574  -1.43924
   D53       -0.50008   0.00000   0.00579   0.00002   0.00581  -0.49427
   D54        2.72149   0.00000   0.00583   0.00001   0.00584   2.72732
   D55       -2.52491   0.00000   0.00583   0.00002   0.00585  -2.51907
   D56        0.69666   0.00000   0.00586   0.00001   0.00587   0.70253
   D57       -3.07113   0.00000   0.00001  -0.00002  -0.00001  -3.07114
   D58        0.04949   0.00000   0.00007  -0.00004   0.00003   0.04951
   D59        0.00149   0.00000  -0.00002  -0.00002  -0.00004   0.00146
   D60        3.12211   0.00000   0.00004  -0.00003   0.00000   3.12211
   D61        3.07939   0.00000   0.00000   0.00010   0.00010   3.07949
   D62       -0.06290   0.00000   0.00001   0.00001   0.00002  -0.06289
   D63       -0.00030   0.00000   0.00002   0.00010   0.00012  -0.00018
   D64        3.14059   0.00000   0.00003   0.00001   0.00004   3.14063
   D65       -0.00215   0.00000   0.00001  -0.00007  -0.00006  -0.00221
   D66        3.08798   0.00000  -0.00015  -0.00011  -0.00026   3.08772
   D67       -3.12426   0.00000  -0.00004  -0.00005  -0.00010  -3.12436
   D68       -0.03413   0.00000  -0.00021  -0.00009  -0.00030  -0.03443
   D69       -0.00106   0.00000  -0.00002  -0.00014  -0.00016  -0.00122
   D70        3.14124   0.00000  -0.00004  -0.00006  -0.00010   3.14115
   D71        3.14124   0.00000  -0.00003  -0.00005  -0.00008   3.14116
   D72        0.00036   0.00000  -0.00004   0.00003  -0.00001   0.00035
   D73        0.00193   0.00000   0.00000   0.00013   0.00013   0.00207
   D74       -3.08676   0.00000   0.00018   0.00017   0.00035  -3.08641
   D75       -3.14038   0.00000   0.00002   0.00004   0.00007  -3.14031
   D76        0.05411   0.00000   0.00020   0.00008   0.00028   0.05439
   D77       -0.66887   0.00000   0.00002   0.00024   0.00026  -0.66862
   D78       -2.64398   0.00000  -0.00008   0.00022   0.00013  -2.64385
   D79        1.20852   0.00000   0.00053  -0.00016   0.00037   1.20889
   D80        2.41022   0.00000  -0.00018   0.00019   0.00001   2.41023
   D81        0.43511   0.00000  -0.00029   0.00017  -0.00012   0.43500
   D82       -1.99557   0.00000   0.00033  -0.00021   0.00012  -1.99545
   D83       -1.06087   0.00000  -0.00006  -0.00001  -0.00007  -1.06094
   D84        3.09444   0.00000  -0.00008  -0.00002  -0.00010   3.09434
   D85        1.06801   0.00000  -0.00007  -0.00003  -0.00010   1.06791
   D86        1.06522   0.00000  -0.00005  -0.00001  -0.00006   1.06516
   D87       -1.06266   0.00000  -0.00007  -0.00002  -0.00009  -1.06274
   D88       -3.08909   0.00000  -0.00006  -0.00003  -0.00009  -3.08918
   D89       -3.13946   0.00000  -0.00005   0.00000  -0.00006  -3.13952
   D90        1.01584   0.00000  -0.00007  -0.00001  -0.00008   1.01576
   D91       -1.01059   0.00000  -0.00006  -0.00002  -0.00008  -1.01067
   D92        0.00840   0.00000   0.00044   0.00036   0.00080   0.00920
   D93       -3.13219   0.00000   0.00038   0.00032   0.00070  -3.13148
   D94        2.13835   0.00000   0.00045   0.00038   0.00083   2.13918
   D95       -1.00223   0.00000   0.00039   0.00034   0.00074  -1.00150
   D96       -2.12247   0.00000   0.00044   0.00038   0.00082  -2.12166
   D97        1.02013   0.00000   0.00038   0.00034   0.00072   1.02085
   D98        3.14146   0.00000   0.00000  -0.00008  -0.00008   3.14139
   D99        0.00197   0.00000  -0.00018  -0.00003  -0.00020   0.00177
   D100      -0.00100   0.00000   0.00005  -0.00004   0.00001  -0.00100
   D101      -3.14050   0.00000  -0.00013   0.00001  -0.00012  -3.14062
   D102      -3.14157   0.00000   0.00002   0.00002   0.00003  -3.14154
   D103       0.00470   0.00000  -0.00005   0.00008   0.00003   0.00473
   D104       0.00080   0.00000  -0.00003  -0.00001  -0.00004   0.00076
   D105      -3.13612   0.00000  -0.00009   0.00005  -0.00005  -3.13616
   D106       0.00085   0.00000  -0.00005   0.00008   0.00003   0.00088
   D107      -3.12547   0.00000  -0.00017  -0.00004  -0.00022  -3.12568
   D108       3.14050   0.00000   0.00011   0.00004   0.00015   3.14065
   D109       0.01418   0.00000  -0.00001  -0.00009  -0.00010   0.01409
   D110      -0.00030   0.00000   0.00000   0.00006   0.00006  -0.00024
   D111      -3.13263   0.00000  -0.00006   0.00003  -0.00003  -3.13267
   D112       3.13663   0.00000   0.00006   0.00000   0.00006   3.13669
   D113       0.00429   0.00000   0.00000  -0.00003  -0.00003   0.00426
   D114      -0.00033   0.00000   0.00003  -0.00009  -0.00005  -0.00038
   D115       3.12513   0.00000   0.00016   0.00004   0.00021   3.12533
   D116       3.13185   0.00000   0.00009  -0.00005   0.00004   3.13190
   D117      -0.02587   0.00000   0.00022   0.00008   0.00030  -0.02557
   D118      -1.05282   0.00000   0.00021   0.00010   0.00031  -1.05251
   D119       0.93202   0.00000  -0.00030   0.00019  -0.00012   0.93191
   D120      -3.07123   0.00000  -0.00034   0.00025  -0.00009  -3.07132
   D121       2.10760   0.00000   0.00006  -0.00005   0.00001   2.10760
   D122      -2.19075   0.00000  -0.00045   0.00003  -0.00042  -2.19117
   D123       0.08919   0.00000  -0.00049   0.00009  -0.00039   0.08880
   D124      -0.49694   0.00000  -0.00033  -0.00017  -0.00050  -0.49744
   D125      -2.47595   0.00000  -0.00001  -0.00003  -0.00003  -2.47598
   D126       1.58629   0.00000   0.00008  -0.00023  -0.00015   1.58614
   D127       2.75112   0.00000  -0.00063   0.00002  -0.00060   2.75052
   D128       0.77211   0.00000  -0.00030   0.00016  -0.00014   0.77197
   D129      -1.44884   0.00000  -0.00022  -0.00004  -0.00026  -1.44909
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.021441     0.001800     NO 
 RMS     Displacement     0.003508     0.001200     NO 
 Predicted change in Energy=-8.899752D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.238628   -3.184953    1.624493
      3          6           0       -1.996840   -2.679855    0.945690
      4          6           0       -1.797121   -1.659492    0.033056
      5          7           0       -0.712187   -3.167750    1.228592
      6          6           0        0.213708   -2.459734    0.515276
      7          7           0       -0.413965   -1.517670   -0.228851
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.207228    4.315671    1.158897
     10          6           0       -1.199195    3.487316    0.412430
     11          6           0       -1.255988    2.195670   -0.076834
     12          7           0        0.111852    3.915118    0.147031
     13          6           0        0.803950    2.917138   -0.474187
     14          7           0       -0.004597    1.838984   -0.628887
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.707257   -0.010554    0.998077
     17          6           0        4.577794   -0.110220    0.007938
     18          6           0        3.207539    0.019621    0.154516
     19          7           0        4.772587   -0.379584   -1.355631
     20          6           0        3.563664   -0.407541   -1.994325
     21          7           0        2.575900   -0.166459   -1.101304
     22          1           0       -4.309283   -3.029587    3.520690
     23          1           0       -3.426564   -1.552828    3.089732
     24          1           0       -2.551798   -2.968191    3.715109
     25          1           0       -4.108229   -2.877989    1.033315
     26          1           0       -3.241220   -4.283318    1.634710
     27          1           0       -2.540156   -1.033084   -0.434710
     28          1           0       -0.504887   -3.933125    1.861172
     29          1           0        1.277074   -2.632024    0.550192
     30          1           0       -2.166359    3.172937    3.039597
     31          1           0       -2.808187    4.818966    3.196404
     32          1           0       -1.063751    4.566989    3.032780
     33          1           0       -3.211444    3.982552    0.874633
     34          1           0       -2.130598    5.366956    0.850536
     35          1           0       -2.087639    1.510865   -0.052537
     36          1           0        0.485166    4.828879    0.382060
     37          1           0        1.833026    2.987935   -0.787125
     38          1           0        4.689096    1.234039    2.495305
     39          1           0        4.572616   -0.517888    2.809464
     40          1           0        6.087068    0.343127    3.108711
     41          1           0        6.281598   -0.948280    0.987040
     42          1           0        6.400997    0.780296    0.677689
     43          1           0        2.648111    0.229949    1.051753
     44          1           0        5.671966   -0.534301   -1.799170
     45          1           0        3.431638   -0.602139   -3.046478
     46          8           0       -0.562107   -0.432343   -3.287372
     47          1           0       -0.913388   -1.313071   -3.530738
     48          1           0       -0.675730    0.207748   -4.018013
     49         42           0        0.493090   -0.043302   -1.429423
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554287   0.000000
     3  C    2.542316   1.502643   0.000000
     4  C    3.571391   2.633941   1.383448   0.000000
     5  N    3.289689   2.557330   1.402999   2.209350   0.000000
     6  C    4.420070   3.697962   2.262793   2.217285   1.366524
     7  N    4.584901   3.767418   2.288168   1.414859   2.221674
     8  C    6.996060   7.565945   7.108564   6.450681   7.639050
     9  C    7.318094   7.585508   7.001936   6.094118   7.631618
    10  C    7.036460   7.081494   6.241361   5.195293   6.722588
    11  C    6.158825   5.981345   5.036384   3.894506   5.546722
    12  N    7.992285   7.988719   6.969800   5.893509   7.212200
    13  C    7.817647   7.614618   6.417694   5.288516   6.497998
    14  N    6.729117   6.385657   5.183457   3.986307   5.386863
    15  C    9.117421   9.182622   7.947052   7.672301   6.972059
    16  C    9.691679   9.513047   8.153589   7.743768   7.157533
    17  C    8.902051   8.553577   7.120970   6.560519   6.230761
    18  C    7.687795   7.347326   5.915969   5.280226   5.165000
    19  N    9.556025   8.996155   7.510824   6.835765   6.673442
    20  C    8.888184   8.190302   6.687773   5.866487   6.024023
    21  N    7.689614   7.095774   5.605113   4.758070   5.024706
    22  H    1.095061   2.183118   3.478553   4.511287   4.267540
    23  H    1.096208   2.201380   2.812688   3.465506   3.666013
    24  H    1.097267   2.211197   2.839154   3.979917   3.099477
    25  H    2.179218   1.095411   2.122475   2.797584   3.413970
    26  H    2.184301   1.098415   2.143438   3.396348   2.793821
    27  H    3.955354   3.059203   2.216428   1.078561   3.265707
    28  H    3.378926   2.844137   2.152839   3.190812   1.014362
    29  H    5.301579   4.674549   3.298063   3.265566   2.168960
    30  H    5.947207   6.601139   6.218388   5.703331   6.752678
    31  H    7.490250   8.168164   7.871233   7.280072   8.488411
    32  H    7.579201   8.173491   7.598904   6.950197   7.950149
    33  H    6.988644   7.206675   6.772590   5.877178   7.582769
    34  H    8.412202   8.658053   8.048484   7.081698   8.660024
    35  H    5.363312   5.117412   4.308924   3.184790   5.042082
    36  H    8.839356   8.923665   7.928374   6.886915   8.129966
    37  H    8.596936   8.345185   7.056512   5.953926   6.959431
    38  H    8.976997   9.117818   7.900735   7.517061   7.081961
    39  H    8.241354   8.338641   7.162786   7.041680   6.119647
    40  H    9.932459  10.080618   8.897564   8.696584   7.879783
    41  H   10.033962   9.800191   8.457695   8.165880   7.341487
    42  H   10.642156  10.466231   9.086701   8.577718   8.154014
    43  H    6.983491   6.829588   5.482132   4.936377   4.781969
    44  H   10.499921   9.906872   8.423078   7.772411   7.540544
    45  H    9.387476   8.542912   7.051431   6.159663   6.483044
    46  O    7.305104   6.234344   5.002857   3.749186   5.281941
    47  H    7.178741   5.957105   4.804204   3.688038   5.111901
    48  H    8.112630   7.065178   5.892532   4.599485   6.238764
    49  Mo   6.489687   5.755180   4.335012   3.161642   4.275501
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354689   0.000000
     8  C    7.372078   6.635854   0.000000
     9  C    7.223662   6.258555   1.553853   0.000000
    10  C    6.113450   5.106634   2.544238   1.503168   0.000000
    11  C    4.917661   3.810644   3.519946   2.631785   1.382372
    12  N    6.386292   5.471103   3.356105   2.561727   1.404385
    13  C    5.498925   4.605543   4.457523   3.700007   2.263577
    14  N    4.453734   3.405105   4.568128   3.765864   2.286570
    15  C    6.026602   6.491892   8.270319   8.554645   7.461469
    16  C    6.034125   6.422314   8.989575   9.021150   7.763836
    17  C    4.982254   5.191786   8.353258   8.182281   6.817586
    18  C    3.903893   3.952914   7.185358   6.984592   5.613442
    19  N    5.348897   5.428186   9.165004   8.779868   7.330834
    20  C    4.661738   4.491194   8.649806   8.096588   6.606603
    21  N    3.667750   3.395032   7.413314   6.933708   5.467431
    22  H    5.460283   5.614129   7.627889   7.996844   7.861549
    23  H    4.549932   4.482185   5.937185   6.297157   6.126350
    24  H    4.259751   4.714781   7.265659   7.727069   7.376367
    25  H    4.372921   4.134140   7.566438   7.441662   7.026029
    26  H    4.063880   4.372075   8.641507   8.673993   8.126905
    27  H    3.243697   2.190409   6.127708   5.591029   4.790599
    28  H    2.121013   3.195447   8.328616   8.451852   7.592355
    29  H    1.077799   2.169864   7.903174   7.796240   6.602818
    30  H    6.615429   5.979584   1.096247   2.201033   2.817134
    31  H    8.324649   7.590628   1.095146   2.183093   3.480325
    32  H    7.572619   6.934229   1.097126   2.209556   2.837301
    33  H    7.305057   6.268653   2.177976   1.095548   2.123214
    34  H    8.177117   7.177045   2.184509   1.098252   2.143011
    35  H    4.624312   3.464721   3.854733   3.057583   2.216277
    36  H    7.294884   6.438971   3.488212   2.848832   2.153553
    37  H    5.830570   5.065681   5.357361   4.676914   3.298890
    38  H    6.131361   6.405792   7.365554   7.670836   6.639849
    39  H    5.294729   5.924266   8.133691   8.488459   7.423020
    40  H    7.005591   7.540910   9.014142   9.400969   8.381258
    41  H    6.271073   6.828848   9.943745   9.989939   8.715902
    42  H    6.986181   7.248874   9.337936   9.318367   8.072251
    43  H    3.667223   3.751057   6.370446   6.346567   5.081430
    44  H    6.233501   6.361720  10.114831   9.713603   8.263016
    45  H    5.147021   4.854470   9.283125   8.582939   7.080416
    46  O    4.378622   3.248758   7.719828   6.709647   5.427535
    47  H    4.353781   3.345705   8.402423   7.439720   6.218840
    48  H    5.334536   4.171731   7.938770   6.783872   5.537004
    49  Mo   3.114330   2.106629   6.448438   5.743846   4.326836
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208530   0.000000
    13  C    2.218501   1.364139   0.000000
    14  N    1.413494   2.219446   1.356501   0.000000
    15  C    7.211611   6.679460   5.914644   6.260011   0.000000
    16  C    7.383064   6.887941   5.897572   6.220376   1.543151
    17  C    6.273541   6.013928   4.862019   5.020284   2.542802
    18  C    4.971095   4.975764   3.816819   3.773807   3.057286
    19  N    6.679145   6.513441   5.234061   5.317113   3.874677
    20  C    5.803665   5.931762   4.580429   4.432131   4.781281
    21  N    4.616553   4.928402   3.611323   3.302113   4.442298
    22  H    7.040462   8.897019   8.801575   7.710531  10.151902
    23  H    5.365611   7.146910   7.111917   6.086245   8.869212
    24  H    6.536315   8.197936   7.965446   6.961858   8.525768
    25  H    5.925347   8.046173   7.745035   6.469354   9.953651
    26  H    6.989122   8.981684   8.523932   7.285752   9.652198
    27  H    3.493139   5.644137   5.175795   3.836084   8.383530
    28  H    6.471642   8.056896   7.354798   6.306182   7.136269
    29  H    5.487823   6.662234   5.662720   4.798211   5.256453
    30  H    3.390570   3.756064   4.608128   4.462109   7.961951
    31  H    4.472705   4.317667   5.489783   5.601184   9.259770
    32  H    3.915329   3.183477   4.302224   4.687390   7.635942
    33  H    2.814613   3.402683   4.367815   4.139966   9.346084
    34  H    3.417895   2.762487   4.045747   4.376660   9.084182
    35  H    1.077587   3.264663   3.242943   2.186071   7.823337
    36  H    3.189983   1.014673   2.118853   3.193956   6.884355
    37  H    3.267140   2.166738   1.077933   2.173013   5.407128
    38  H    6.548638   5.801184   5.171563   5.670740   1.097076
    39  H    7.047463   6.829239   6.065031   6.190960   1.097016
    40  H    8.215843   7.565307   6.882879   7.301754   1.094383
    41  H    8.235985   7.900887   6.861579   7.063732   2.172217
    42  H    7.823171   7.047130   6.100806   6.622658   2.172510
    43  H    4.514394   4.564165   3.598667   3.528513   2.926739
    44  H    7.643018   7.382404   6.112740   6.263020   4.335085
    45  H    6.214528   6.451751   5.089866   4.859171   5.835337
    46  O    4.206599   5.581197   4.582482   3.540803   8.171110
    47  H    4.935392   6.473875   5.494217   4.379736   8.708141
    48  H    4.452127   5.631383   4.699889   3.820671   8.745876
    49  Mo   3.146708   4.277808   3.126230   2.105125   6.119468
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505322   0.000000
    18  C    2.638389   1.384176   0.000000
    19  N    2.559245   1.403504   2.211173   0.000000
    20  C    3.702304   2.264049   2.219642   1.367554   0.000000
    21  N    3.773208   2.289357   1.417983   2.221607   1.353250
    22  H   10.761468   9.992110   8.782449  10.643373   9.963625
    23  H    9.496331   8.697604   7.422898   9.400204   8.719095
    24  H    9.183783   8.528903   7.401000   9.276848   8.749482
    25  H   10.225810   9.173818   7.917632   9.529847   8.609743
    26  H    9.936652   9.011000   7.892576   9.402255   8.631223
    27  H    8.433165   7.191163   5.872936   7.399417   6.330903
    28  H    7.397447   6.624403   5.684979   7.129321   6.621760
    29  H    5.167130   4.189068   3.303707   4.574305   4.080612
    30  H    8.734772   8.090344   6.866285   8.949157   8.425755
    31  H   10.033428   9.434824   8.275008  10.257392   9.739637
    32  H    8.422616   7.927987   6.870726   8.819840   8.451669
    33  H    9.772582   8.841615   7.578043   9.367340   8.567726
    34  H    9.506384   8.701261   7.587762   9.248992   8.594339
    35  H    8.011174   6.859998   5.505051   7.234263   6.275990
    36  H    7.146315   6.425283   5.531008   6.966322   6.522611
    37  H    5.214168   4.214788   3.403948   4.506041   3.997712
    38  H    2.197124   2.829561   3.024751   4.176178   4.911024
    39  H    2.196798   2.831036   3.033332   4.172186   4.909842
    40  H    2.173505   3.478250   4.138069   4.709620   5.742129
    41  H    1.099691   2.136337   3.328629   2.844053   4.070393
    42  H    1.099712   2.136739   3.324231   2.851566   4.074441
    43  H    3.069055   2.220122   1.078069   3.268093   3.243952
    44  H    2.846075   2.154692   3.193293   1.014666   2.121106
    45  H    4.678337   3.299260   3.268511   2.169478   1.078112
    46  O    7.605781   6.114034   5.124558   5.673920   4.323723
    47  H    8.126479   6.642451   5.686757   6.158961   4.819186
    48  H    8.121043   6.626379   5.703084   6.092405   4.737759
    49  Mo   5.751640   4.330737   3.143414   4.293323   3.143280
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.773031   0.000000
    23  H    7.450931   1.773621   0.000000
    24  H    7.572372   1.769271   1.777516   0.000000
    25  H    7.522405   2.500088   2.539601   3.102037   0.000000
    26  H    7.633688   2.503901   3.099518   2.555958   1.757364
    27  H    5.231579   4.770852   3.671178   4.578840   2.831541
    28  H    5.696954   4.247801   3.963757   2.925411   3.844832
    29  H    3.239352   6.339502   5.453268   4.978952   5.412522
    30  H    7.126545   6.579884   4.891164   6.190180   6.664063
    31  H    8.503714   7.997389   6.402619   7.808624   8.100135
    32  H    7.262454   8.275234   6.560357   7.710952   8.288209
    33  H    7.389992   7.574758   5.966019   7.537657   6.920725
    34  H    7.521934   9.076250   7.387620   8.823710   8.480775
    35  H    5.065760   6.190263   4.588332   5.871332   4.952161
    36  H    5.614708   9.725905   7.959856   9.007034   8.995512
    37  H    3.255883   9.617473   7.956873   8.658650   8.545266
    38  H    4.400294  10.010032   8.601390   8.460331   9.820342
    39  H    4.405052   9.257570   8.070721   7.588245   9.169616
    40  H    5.505652  10.937506   9.700732   9.271599  10.891599
    41  H    4.324883  11.086838   9.951643   9.463154  10.567612
    42  H    4.323485  11.717847  10.384718  10.170035  11.133434
    43  H    2.190435   8.070040   6.650814   6.660376   7.436918
    44  H    3.194988  11.582430  10.378921  10.196146  10.448352
    45  H    2.169287  10.437531   9.251584   9.333743   8.869825
    46  O    3.833625   8.193699   7.080117   7.708705   6.101188
    47  H    4.403635   8.012563   7.085490   7.610920   5.786757
    48  H    4.384099   8.973020   7.822197   8.567812   6.842495
    49  Mo   2.112091   7.515604   6.169694   6.655263   5.939080
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.916377   0.000000
    28  H    2.767931   4.221805   0.000000
    29  H    4.931322   4.254162   2.566498   0.000000
    30  H    7.663208   5.468194   7.392245   7.193882   0.000000
    31  H    9.245430   6.892266   9.148068   8.899947   1.773681
    32  H    9.220840   6.750117   8.598659   7.966711   1.777406
    33  H    8.300796   5.227008   8.423578   8.000292   2.536681
    34  H    9.745573   6.540650   9.495042   8.699777   3.099514
    35  H    6.144111   2.611992   5.983679   5.371043   3.511406
    36  H    9.924073   6.646977   8.940956   7.504697   4.103076
    37  H    9.191538   5.951261   7.770482   5.803572   5.538330
    38  H    9.699061   8.123234   7.353854   5.511062   7.145127
    39  H    8.752974   7.834643   6.192265   4.520452   7.686932
    40  H   10.516351   9.427555   7.955913   6.207543   8.725345
    41  H   10.110689   8.935990   7.465238   5.298216   9.621091
    42  H   10.932906   9.190756   8.444418   6.157497   9.203419
    43  H    7.442690   5.542828   5.284670   3.212818   5.982626
    44  H   10.261167   8.339634   7.943779   5.406942   9.929583
    45  H    8.943805   6.532180   7.118758   4.658178   9.090053
    46  O    6.799599   3.522960   6.226255   4.790416   7.456688
    47  H    6.397111   3.508583   6.008681   4.815782   8.053788
    48  H    7.661899   4.225614   7.193110   5.722434   7.798986
    49  Mo   6.427420   3.342111   5.191791   3.351864   6.114654
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770119   0.000000
    33  H    2.500565   3.100282   0.000000
    34  H    2.502502   2.557401   1.756525   0.000000
    35  H    4.692371   4.461773   2.869115   3.960659   0.000000
    36  H    4.332067   3.081241   3.824111   2.711313   4.221069
    37  H    6.384515   5.047415   5.403460   4.904282   4.253583
    38  H    8.339814   6.670283   8.520530   8.142143   7.245155
    39  H    9.116358   7.594371   9.197234   9.132462   7.527675
    40  H    9.958232   8.305479  10.232245   9.892838   8.842112
    41  H   10.989386   9.410494  10.697831  10.519785   8.784773
    42  H   10.366477   8.695283  10.133718   9.687901   8.551251
    43  H    7.445119   6.042541   6.960444   7.018931   5.028671
    44  H   11.203849   9.733487  10.318244  10.135372   8.212485
    45  H   10.358444   9.158918   8.973575   9.041862   6.625020
    46  O    8.640629   8.073988   6.620616   7.294813   4.070314
    47  H    9.297665   8.813483   7.261679   8.080836   4.631561
    48  H    8.823748   8.298628   6.679594   7.241328   4.406428
    49  Mo   7.479195   6.602256   5.936308   6.430617   3.312313
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563746   0.000000
    38  H    5.921293   4.691230   0.000000
    39  H    7.154541   5.721154   1.783679   0.000000
    40  H    7.677102   6.345819   1.767573   1.767614   0.000000
    41  H    8.206107   6.199294   3.094098   2.535170   2.491398
    42  H    7.174641   5.280692   2.537758   3.093982   2.489887
    43  H    5.126108   3.413550   2.694005   2.711555   4.008779
    44  H    7.773311   5.307339   4.747165   4.737969   5.002947
    45  H    7.066295   4.533086   5.971944   5.966656   6.769873
    46  O    6.499382   4.866847   7.986947   7.971456   9.258658
    47  H    7.415490   5.793864   8.613292   8.421801   9.789365
    48  H    6.485614   4.945901   8.500468   8.642114   9.825679
    49  Mo   5.198046   3.375851   5.885708   5.902197   7.213638
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760094   0.000000
    43  H    3.820293   3.811425   0.000000
    44  H    2.882012   2.897323   4.225582   0.000000
    45  H    4.950894   4.959600   4.254619   2.565044   0.000000
    46  O    8.085362   8.104136   5.438027   6.410056   4.004605
    47  H    8.503600   8.694439   6.005365   6.853591   4.429355
    48  H    8.648201   8.512197   6.062256   6.765143   4.297705
    49  Mo   6.337594   6.326262   3.297729   5.215223   3.400328
                   46         47         48         49
    46  O    0.000000
    47  H    0.978932   0.000000
    48  H    0.977989   1.614561   0.000000
    49  Mo   2.171812   2.829491   2.851310   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.628045   -2.501000    2.226928
      2          6           0       -4.196616   -3.091888    0.855605
      3          6           0       -2.809776   -2.671503    0.458257
      4          6           0       -2.357702   -1.692892   -0.408853
      5          7           0       -1.648040   -3.212796    1.029027
      6          6           0       -0.549976   -2.575356    0.523744
      7          7           0       -0.945132   -1.628405   -0.360744
      8          6           0       -2.861329    4.264909    2.012356
      9          6           0       -2.673003    4.329085    0.471293
     10          6           0       -1.572994    3.427715   -0.015561
     11          6           0       -1.592357    2.125049   -0.477770
     12          7           0       -0.213994    3.781132    0.007110
     13          6           0        0.541338    2.730199   -0.424041
     14          7           0       -0.271937    1.688874   -0.731161
     15          6           0        4.061526   -0.025782    3.448408
     16          6           0        4.829914   -0.386493    2.159696
     17          6           0        3.942353   -0.462699    0.946261
     18          6           0        2.582824   -0.260442    0.782817
     19          7           0        4.417246   -0.786144   -0.334241
     20          6           0        3.378924   -0.775258   -1.224170
     21          7           0        2.233771   -0.456300   -0.577505
     22          1           0       -5.648075   -2.821345    2.463733
     23          1           0       -4.611509   -1.405083    2.207872
     24          1           0       -3.975863   -2.840636    3.041362
     25          1           0       -4.896331   -2.761902    0.080083
     26          1           0       -4.262404   -4.187845    0.888261
     27          1           0       -2.943576   -1.046226   -1.042784
     28          1           0       -1.627911   -3.966241    1.707884
     29          1           0        0.468370   -2.798820    0.797034
     30          1           0       -3.110658    3.248300    2.338084
     31          1           0       -3.678809    4.928349    2.313882
     32          1           0       -1.957900    4.585091    2.546197
     33          1           0       -3.606932    4.036892   -0.021277
     34          1           0       -2.472100    5.364559    0.165372
     35          1           0       -2.445683    1.483415   -0.623834
     36          1           0        0.148597    4.682542    0.299596
     37          1           0        1.616361    2.739632   -0.502628
     38          1           0        3.577905    0.955609    3.367416
     39          1           0        3.297995   -0.777105    3.685005
     40          1           0        4.754864    0.017289    4.294045
     41          1           0        5.339598   -1.351350    2.296053
     42          1           0        5.619995    0.358069    1.984294
     43          1           0        1.852187    0.006757    1.529146
     44          1           0        5.382179   -0.999711   -0.564109
     45          1           0        3.471134   -0.997636   -2.275060
     46          8           0       -0.355877   -0.638415   -3.398362
     47          1           0       -0.693341   -1.508216   -3.694795
     48          1           0       -0.270148   -0.017901   -4.149413
     49         42           0        0.284410   -0.241085   -1.361470
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1885726      0.1489077      0.1179837
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.9118771275 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51052.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.68D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000272    0.000026   -0.000449 Ang=   0.06 deg.
 ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  42.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587272     A.U. after   11 cycles
            NFock= 11  Conv=0.79D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51052.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000406    0.000003270    0.000002331
      3        6          -0.000001277   -0.000000816    0.000001861
      4        6          -0.000002420   -0.000006565   -0.000002614
      5        7           0.000005005    0.000002629   -0.000005176
      6        6           0.000001601   -0.000004680    0.000010070
      7        7          -0.000001329    0.000003866   -0.000005963
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000805   -0.000001164   -0.000001289
     10        6           0.000006839   -0.000001849    0.000009395
     11        6          -0.000007570    0.000003093    0.000000888
     12        7           0.000000613   -0.000001438   -0.000010510
     13        6           0.000002554    0.000003798    0.000014150
     14        7          -0.000006021    0.000001243   -0.000015821
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000093   -0.000000623   -0.000000255
     17        6          -0.000002546    0.000003368    0.000005580
     18        6           0.000003846   -0.000002894   -0.000002039
     19        7          -0.000002237   -0.000004255   -0.000002279
     20        6          -0.000002869    0.000004507   -0.000009090
     21        7           0.000005510   -0.000001498    0.000018030
     22        1          -0.000000209   -0.000000245   -0.000000026
     23        1           0.000000195   -0.000000238    0.000000693
     24        1          -0.000000375    0.000000496    0.000000572
     25        1           0.000000284    0.000000618   -0.000000812
     26        1          -0.000000501   -0.000000675   -0.000000443
     27        1           0.000000660    0.000001882    0.000002448
     28        1          -0.000000258    0.000000158    0.000000183
     29        1           0.000000193    0.000000309   -0.000001716
     30        1           0.000000588    0.000000042   -0.000000347
     31        1           0.000000849   -0.000000059   -0.000000052
     32        1           0.000000366    0.000001273   -0.000000464
     33        1           0.000000625   -0.000000357   -0.000000799
     34        1          -0.000000415   -0.000000063   -0.000000051
     35        1           0.000000455    0.000000720   -0.000002371
     36        1          -0.000000449    0.000000762   -0.000001155
     37        1          -0.000001059    0.000000946   -0.000002061
     38        1          -0.000000636    0.000000625    0.000000560
     39        1          -0.000000793    0.000000366   -0.000000361
     40        1          -0.000000157    0.000000404   -0.000001010
     41        1           0.000001149    0.000000587   -0.000002495
     42        1          -0.000001476    0.000002217    0.000000348
     43        1          -0.000001188    0.000000301   -0.000000233
     44        1          -0.000000528   -0.000002823    0.000000251
     45        1           0.000001566   -0.000001158   -0.000000515
     46        8           0.000001738    0.000008534    0.000001909
     47        1           0.000001287   -0.000000789    0.000002774
     48        1          -0.000001536   -0.000002199    0.000000496
     49       42           0.000001949   -0.000006654   -0.000002170
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000018030 RMS     0.000003631

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000009900 RMS     0.000001972
 Search for a local minimum.
 Step number  42 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
                                                     42
 DE= -6.65D-08 DEPred=-8.90D-08 R= 7.47D-01
 Trust test= 7.47D-01 RLast= 1.50D-02 DXMaxT set to 2.27D-01
 ITU=  0  0  0  0  1  0 -1 -1 -1  0  0  0  0  1  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00048   0.00090   0.00123   0.00195   0.00231
     Eigenvalues ---    0.00234   0.00242   0.00296   0.00413   0.00471
     Eigenvalues ---    0.00753   0.00980   0.01229   0.01357   0.01437
     Eigenvalues ---    0.01462   0.01470   0.01605   0.01667   0.01860
     Eigenvalues ---    0.01881   0.01919   0.02008   0.02045   0.02158
     Eigenvalues ---    0.02267   0.02385   0.02590   0.02745   0.03808
     Eigenvalues ---    0.03989   0.04043   0.04144   0.04360   0.04534
     Eigenvalues ---    0.04758   0.05052   0.05310   0.05331   0.05344
     Eigenvalues ---    0.05359   0.05371   0.05427   0.05558   0.05566
     Eigenvalues ---    0.05568   0.08924   0.09409   0.09434   0.09551
     Eigenvalues ---    0.11665   0.12128   0.12843   0.12929   0.12990
     Eigenvalues ---    0.14259   0.14527   0.15005   0.15691   0.15907
     Eigenvalues ---    0.15954   0.15979   0.15984   0.15994   0.15997
     Eigenvalues ---    0.15999   0.16001   0.16001   0.16003   0.16011
     Eigenvalues ---    0.16016   0.16027   0.16038   0.16078   0.16083
     Eigenvalues ---    0.16131   0.16236   0.17293   0.18499   0.20580
     Eigenvalues ---    0.22014   0.22873   0.22950   0.23072   0.23236
     Eigenvalues ---    0.23825   0.24210   0.24702   0.24967   0.25512
     Eigenvalues ---    0.26105   0.27379   0.27589   0.28097   0.32110
     Eigenvalues ---    0.32134   0.32870   0.33717   0.33764   0.33778
     Eigenvalues ---    0.33828   0.33842   0.33925   0.34014   0.34051
     Eigenvalues ---    0.34079   0.34095   0.34142   0.34216   0.34260
     Eigenvalues ---    0.34299   0.34376   0.35765   0.36084   0.36206
     Eigenvalues ---    0.36336   0.36399   0.36411   0.39003   0.39134
     Eigenvalues ---    0.40266   0.42763   0.42917   0.43066   0.45378
     Eigenvalues ---    0.45402   0.45437   0.45572   0.45576   0.45622
     Eigenvalues ---    0.49645   0.50057   0.50778   0.53068   0.54197
     Eigenvalues ---    0.54524   0.54931   0.587811000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-2.94738704D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    0.96979    0.30602   -0.37751   -0.03412    0.13582
 Iteration  1 RMS(Cart)=  0.00061351 RMS(Int)=  0.00000025
 Iteration  2 RMS(Cart)=  0.00000029 RMS(Int)=  0.00000016
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00000   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00000   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93718   0.00000   0.00000  -0.00001   0.00000   2.93717
    R2        2.06937   0.00000   0.00000   0.00000   0.00000   2.06937
    R3        2.07153   0.00000   0.00000   0.00000   0.00000   2.07153
    R4        2.07353   0.00000   0.00000   0.00000   0.00000   2.07353
    R5        2.83958   0.00000   0.00000   0.00000   0.00000   2.83958
    R6        2.07003   0.00000   0.00000   0.00000   0.00000   2.07003
    R7        2.07570   0.00000   0.00000   0.00000   0.00000   2.07570
    R8        2.61434   0.00000   0.00000   0.00000   0.00000   2.61433
    R9        2.65128   0.00000   0.00001   0.00000   0.00001   2.65129
   R10        2.67370   0.00000  -0.00001   0.00000  -0.00001   2.67369
   R11        2.03819   0.00000   0.00000   0.00000   0.00000   2.03819
   R12        2.58236   0.00000   0.00000   0.00000   0.00000   2.58235
   R13        1.91687   0.00000   0.00000   0.00000   0.00000   1.91687
   R14        2.55999   0.00001   0.00000   0.00001   0.00001   2.56000
   R15        2.03675   0.00000   0.00000   0.00000   0.00000   2.03675
   R16        3.98095   0.00000   0.00000   0.00000   0.00000   3.98095
   R17        2.93636   0.00000   0.00000   0.00000   0.00000   2.93636
   R18        2.07161   0.00000   0.00000   0.00000   0.00000   2.07160
   R19        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
   R20        2.07327   0.00000   0.00000   0.00000   0.00000   2.07327
   R21        2.84058   0.00000  -0.00001   0.00000  -0.00001   2.84057
   R22        2.07029   0.00000   0.00000   0.00000   0.00000   2.07028
   R23        2.07540   0.00000   0.00000   0.00000   0.00000   2.07540
   R24        2.61230   0.00000  -0.00001   0.00000  -0.00001   2.61230
   R25        2.65390   0.00000   0.00001   0.00000   0.00001   2.65391
   R26        2.67112   0.00000   0.00000   0.00001   0.00001   2.67112
   R27        2.03634   0.00000   0.00000   0.00000   0.00000   2.03634
   R28        2.57785  -0.00001   0.00000   0.00000   0.00000   2.57785
   R29        1.91745   0.00000   0.00000   0.00000   0.00000   1.91745
   R30        2.56342   0.00000   0.00000   0.00001   0.00000   2.56342
   R31        2.03700   0.00000   0.00000   0.00000   0.00000   2.03700
   R32        3.97811   0.00000  -0.00003   0.00004   0.00001   3.97812
   R33        2.91613   0.00000   0.00000   0.00000   0.00000   2.91613
   R34        2.07317   0.00000   0.00000   0.00000   0.00000   2.07317
   R35        2.07306   0.00000   0.00000   0.00000   0.00000   2.07306
   R36        2.06808   0.00000   0.00000   0.00000   0.00000   2.06808
   R37        2.84465   0.00000   0.00000   0.00000  -0.00001   2.84464
   R38        2.07812   0.00000   0.00000   0.00000   0.00000   2.07811
   R39        2.07816   0.00000   0.00000   0.00000   0.00000   2.07816
   R40        2.61571   0.00000  -0.00001   0.00000  -0.00001   2.61571
   R41        2.65224   0.00000   0.00000   0.00000   0.00001   2.65225
   R42        2.67960   0.00000   0.00001  -0.00001   0.00000   2.67960
   R43        2.03725   0.00000   0.00000   0.00000   0.00000   2.03726
   R44        2.58430   0.00000   0.00000   0.00000   0.00000   2.58430
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55727   0.00000   0.00000   0.00000   0.00000   2.55727
   R47        2.03734   0.00000   0.00000   0.00000   0.00000   2.03734
   R48        3.99127   0.00000   0.00000   0.00000   0.00000   3.99128
   R49        1.84991   0.00000   0.00000   0.00000   0.00000   1.84991
   R50        1.84813   0.00000   0.00001   0.00000   0.00000   1.84814
   R51        4.10413  -0.00001   0.00001  -0.00002  -0.00001   4.10412
    A1        1.91573   0.00000   0.00000   0.00000   0.00000   1.91573
    A2        1.93964   0.00000  -0.00001   0.00001   0.00000   1.93964
    A3        1.95219   0.00000   0.00000   0.00000   0.00000   1.95219
    A4        1.88627   0.00000   0.00000   0.00000   0.00000   1.88627
    A5        1.87820   0.00000   0.00000   0.00000   0.00000   1.87821
    A6        1.88955   0.00000   0.00000   0.00000   0.00000   1.88955
    A7        1.96398   0.00000   0.00001   0.00000   0.00001   1.96399
    A8        1.91007   0.00000  -0.00001   0.00000  -0.00001   1.91007
    A9        1.91395   0.00000   0.00001   0.00000   0.00000   1.91396
   A10        1.89447   0.00000   0.00000   0.00000  -0.00001   1.89446
   A11        1.92014   0.00000   0.00000   0.00000   0.00000   1.92014
   A12        1.85809   0.00000   0.00000   0.00000   0.00000   1.85809
   A13        2.29859   0.00000   0.00000  -0.00002  -0.00001   2.29858
   A14        2.15162   0.00001   0.00000   0.00002   0.00002   2.15163
   A15        1.83104   0.00000   0.00000   0.00000   0.00000   1.83104
   A16        1.91471   0.00000   0.00000   0.00000   0.00001   1.91471
   A17        2.23318   0.00000   0.00000   0.00000   0.00000   2.23318
   A18        2.13528   0.00000   0.00000   0.00000   0.00000   2.13528
   A19        1.91237   0.00000   0.00000   0.00000   0.00000   1.91237
   A20        2.18373   0.00000   0.00000   0.00000   0.00000   2.18372
   A21        2.18707   0.00000   0.00000   0.00000   0.00000   2.18707
   A22        1.91038   0.00000  -0.00001   0.00000   0.00000   1.91038
   A23        2.17578   0.00000   0.00000   0.00000   0.00000   2.17578
   A24        2.19702   0.00000   0.00001  -0.00001   0.00000   2.19702
   A25        1.85622   0.00000   0.00001  -0.00001   0.00000   1.85622
   A26        2.21002   0.00000  -0.00001   0.00000  -0.00001   2.21001
   A27        2.21460   0.00000  -0.00001   0.00001   0.00001   2.21461
   A28        1.93965   0.00000   0.00000   0.00000   0.00000   1.93966
   A29        1.91613   0.00000   0.00000   0.00000   0.00000   1.91613
   A30        1.95058   0.00000   0.00001  -0.00001   0.00001   1.95059
   A31        1.88621   0.00000   0.00000   0.00001   0.00001   1.88622
   A32        1.88951   0.00000   0.00000   0.00000   0.00000   1.88951
   A33        1.87959   0.00000  -0.00001  -0.00001  -0.00002   1.87957
   A34        1.96616   0.00000  -0.00001   0.00001  -0.00001   1.96616
   A35        1.90877   0.00000   0.00000   0.00000   0.00000   1.90877
   A36        1.91492   0.00000   0.00001   0.00000   0.00001   1.91493
   A37        1.89472   0.00000  -0.00003  -0.00001  -0.00003   1.89468
   A38        1.91908   0.00000   0.00002   0.00000   0.00002   1.91910
   A39        1.85685   0.00000   0.00000   0.00000   0.00000   1.85685
   A40        2.29577   0.00000   0.00000  -0.00001  -0.00001   2.29576
   A41        2.15557   0.00000  -0.00001   0.00002   0.00001   2.15558
   A42        1.82978   0.00000   0.00000   0.00000   0.00000   1.82978
   A43        1.91521   0.00000   0.00000   0.00000   0.00000   1.91521
   A44        2.23638   0.00000  -0.00001   0.00000  -0.00001   2.23637
   A45        2.13141   0.00000   0.00001   0.00000   0.00000   2.13141
   A46        1.91435   0.00000   0.00000   0.00000  -0.00001   1.91435
   A47        2.18220   0.00000   0.00001   0.00000   0.00001   2.18220
   A48        2.18664   0.00000   0.00000   0.00000   0.00000   2.18664
   A49        1.90815   0.00000   0.00000   0.00001   0.00001   1.90816
   A50        2.17549   0.00000   0.00000   0.00000   0.00000   2.17549
   A51        2.19954   0.00000   0.00000   0.00000  -0.00001   2.19954
   A52        1.85729   0.00000   0.00000  -0.00001  -0.00001   1.85728
   A53        2.19378   0.00000  -0.00001   0.00001   0.00000   2.19378
   A54        2.23080   0.00000   0.00000  -0.00001   0.00000   2.23080
   A55        1.94653   0.00000   0.00000   0.00000   0.00000   1.94653
   A56        1.94613   0.00000   0.00000   0.00000   0.00000   1.94614
   A57        1.91669   0.00000   0.00000   0.00000   0.00000   1.91669
   A58        1.89839   0.00000   0.00000   0.00000   0.00000   1.89839
   A59        1.87666   0.00000   0.00000   0.00000  -0.00001   1.87666
   A60        1.87680   0.00000   0.00000   0.00001   0.00001   1.87681
   A61        1.97298   0.00000   0.00001  -0.00001   0.00000   1.97298
   A62        1.90956   0.00000   0.00000   0.00001   0.00001   1.90957
   A63        1.90994   0.00000  -0.00001   0.00000  -0.00001   1.90993
   A64        1.90584   0.00000   0.00000   0.00000   0.00000   1.90584
   A65        1.90637   0.00000  -0.00001  -0.00001  -0.00002   1.90635
   A66        1.85546   0.00000   0.00000   0.00000   0.00000   1.85546
   A67        2.30084   0.00000   0.00001   0.00001   0.00002   2.30086
   A68        2.15031   0.00000  -0.00001  -0.00001  -0.00002   2.15029
   A69        1.83204   0.00000   0.00000   0.00000   0.00000   1.83204
   A70        1.91227   0.00000   0.00000   0.00000   0.00000   1.91227
   A71        2.23971   0.00000   0.00000   0.00001   0.00001   2.23971
   A72        2.13121   0.00000   0.00000  -0.00001  -0.00001   2.13120
   A73        1.91238   0.00000   0.00000   0.00000   0.00000   1.91238
   A74        2.18582   0.00000   0.00000   0.00000   0.00000   2.18582
   A75        2.18498   0.00000  -0.00001   0.00000   0.00000   2.18498
   A76        1.91071   0.00000   0.00000   0.00000   0.00000   1.91071
   A77        2.17455   0.00000   0.00000  -0.00001   0.00000   2.17454
   A78        2.19788   0.00000   0.00000   0.00001   0.00001   2.19789
   A79        1.85738   0.00000   0.00000   0.00000   0.00000   1.85738
   A80        2.17634   0.00001   0.00002   0.00001   0.00003   2.17636
   A81        2.24935  -0.00001  -0.00002  -0.00001  -0.00003   2.24932
   A82        1.94059   0.00000   0.00002   0.00000   0.00001   1.94060
   A83        2.15099  -0.00001   0.00003   0.00000   0.00004   2.15103
   A84        2.18747   0.00000  -0.00005   0.00000  -0.00005   2.18742
   A85        1.88312   0.00000  -0.00010   0.00003  -0.00007   1.88305
   A86        1.87052   0.00000   0.00001   0.00000   0.00000   1.87052
   A87        1.72437   0.00000   0.00013  -0.00003   0.00009   1.72447
   A88        1.79897   0.00000   0.00006   0.00005   0.00011   1.79908
   A89        1.95048  -0.00001   0.00001  -0.00016  -0.00015   1.95033
   A90        2.21628   0.00000  -0.00011   0.00011   0.00000   2.21627
    D1        3.12531   0.00000   0.00000  -0.00001  -0.00001   3.12530
    D2        1.01755   0.00000   0.00001   0.00000   0.00000   1.01755
    D3       -1.01463   0.00000   0.00000   0.00000   0.00000  -1.01463
    D4        1.03973   0.00000   0.00000  -0.00001   0.00000   1.03973
    D5       -1.06803   0.00000   0.00001   0.00000   0.00000  -1.06802
    D6       -3.10021   0.00000   0.00001   0.00000   0.00001  -3.10020
    D7       -1.07441   0.00000   0.00000  -0.00001   0.00000  -1.07441
    D8        3.10102   0.00000   0.00001   0.00000   0.00000   3.10102
    D9        1.06883   0.00000   0.00001   0.00000   0.00001   1.06884
   D10       -1.74555   0.00000   0.00003   0.00011   0.00014  -1.74541
   D11        1.31866   0.00000   0.00005   0.00008   0.00013   1.31879
   D12        0.37114   0.00000   0.00002   0.00011   0.00013   0.37127
   D13       -2.84783   0.00000   0.00004   0.00008   0.00012  -2.84771
   D14        2.39787   0.00000   0.00002   0.00010   0.00012   2.39799
   D15       -0.82110   0.00000   0.00004   0.00008   0.00012  -0.82099
   D16        3.06583   0.00000   0.00001  -0.00002   0.00000   3.06583
   D17       -0.07025   0.00000   0.00002   0.00002   0.00003  -0.07021
   D18       -0.00883   0.00000  -0.00001   0.00001   0.00000  -0.00883
   D19        3.13827   0.00000   0.00000   0.00004   0.00004   3.13831
   D20       -3.07746   0.00000  -0.00002   0.00003   0.00001  -3.07745
   D21        0.07087   0.00000   0.00001   0.00001   0.00002   0.07089
   D22        0.00437   0.00000  -0.00001   0.00001   0.00000   0.00438
   D23       -3.13048   0.00000   0.00003  -0.00001   0.00002  -3.13047
   D24        0.01014   0.00000   0.00001  -0.00002   0.00000   0.01013
   D25       -3.06171   0.00000   0.00015  -0.00006   0.00010  -3.06161
   D26       -3.13660   0.00000   0.00001  -0.00005  -0.00004  -3.13664
   D27        0.07474   0.00000   0.00015  -0.00009   0.00006   0.07480
   D28        0.00188   0.00000   0.00002  -0.00002   0.00000   0.00188
   D29        3.14059   0.00000   0.00004   0.00000   0.00004   3.14063
   D30        3.13672   0.00000  -0.00002   0.00000  -0.00002   3.13670
   D31       -0.00775   0.00000   0.00000   0.00002   0.00002  -0.00773
   D32       -0.00722   0.00000  -0.00002   0.00002   0.00000  -0.00722
   D33        3.06439   0.00000  -0.00016   0.00006  -0.00010   3.06429
   D34        3.13730   0.00000  -0.00004   0.00000  -0.00004   3.13726
   D35       -0.07428   0.00000  -0.00018   0.00004  -0.00014  -0.07442
   D36        1.02693   0.00000  -0.00003  -0.00003  -0.00007   1.02686
   D37        2.95377   0.00000  -0.00001   0.00004   0.00003   2.95380
   D38       -1.00403   0.00000  -0.00006   0.00015   0.00008  -1.00394
   D39       -2.03096   0.00000   0.00013  -0.00008   0.00006  -2.03091
   D40       -0.10412   0.00000   0.00016   0.00000   0.00015  -0.10396
   D41        2.22127   0.00000   0.00010   0.00010   0.00021   2.22147
   D42       -1.04467   0.00000   0.00008   0.00008   0.00017  -1.04451
   D43        1.06393   0.00000   0.00004   0.00008   0.00012   1.06405
   D44        3.09441   0.00000   0.00005   0.00008   0.00013   3.09454
   D45       -3.13044   0.00000   0.00008   0.00007   0.00015  -3.13028
   D46       -1.02184   0.00000   0.00004   0.00007   0.00011  -1.02173
   D47        1.00865   0.00000   0.00005   0.00007   0.00012   1.00877
   D48        1.06831   0.00000   0.00009   0.00008   0.00017   1.06849
   D49       -3.10628   0.00000   0.00005   0.00008   0.00013  -3.10615
   D50       -1.07579   0.00000   0.00006   0.00008   0.00014  -1.07565
   D51        1.62235   0.00000   0.00104   0.00000   0.00103   1.62338
   D52       -1.43924   0.00000   0.00107  -0.00007   0.00099  -1.43825
   D53       -0.49427   0.00000   0.00107  -0.00001   0.00106  -0.49321
   D54        2.72732   0.00000   0.00110  -0.00008   0.00102   2.72834
   D55       -2.51907   0.00000   0.00106   0.00000   0.00106  -2.51800
   D56        0.70253   0.00000   0.00109  -0.00007   0.00102   0.70355
   D57       -3.07114   0.00000   0.00004   0.00000   0.00004  -3.07111
   D58        0.04951   0.00000   0.00007  -0.00004   0.00003   0.04954
   D59        0.00146   0.00000   0.00001   0.00006   0.00007   0.00153
   D60        3.12211   0.00000   0.00004   0.00002   0.00006   3.12218
   D61        3.07949   0.00000  -0.00005  -0.00004  -0.00008   3.07941
   D62       -0.06289   0.00000  -0.00005   0.00002  -0.00003  -0.06291
   D63       -0.00018  -0.00001  -0.00002  -0.00009  -0.00012  -0.00029
   D64        3.14063   0.00000  -0.00003  -0.00003  -0.00006   3.14057
   D65       -0.00221   0.00000   0.00000  -0.00001  -0.00001  -0.00222
   D66        3.08772   0.00000  -0.00010  -0.00013  -0.00023   3.08749
   D67       -3.12436   0.00000  -0.00002   0.00003   0.00000  -3.12436
   D68       -0.03443   0.00000  -0.00013  -0.00009  -0.00022  -0.03465
   D69       -0.00122   0.00000   0.00003   0.00009   0.00012  -0.00110
   D70        3.14115   0.00000  -0.00002   0.00005   0.00003   3.14118
   D71        3.14116   0.00000   0.00003   0.00003   0.00006   3.14122
   D72        0.00035   0.00000  -0.00002  -0.00001  -0.00003   0.00031
   D73        0.00207   0.00000  -0.00002  -0.00005  -0.00007   0.00200
   D74       -3.08641   0.00000   0.00009   0.00007   0.00016  -3.08625
   D75       -3.14031   0.00000   0.00003  -0.00001   0.00002  -3.14029
   D76        0.05439   0.00000   0.00014   0.00011   0.00025   0.05464
   D77       -0.66862   0.00000  -0.00012   0.00024   0.00013  -0.66849
   D78       -2.64385   0.00000  -0.00011   0.00021   0.00010  -2.64375
   D79        1.20889   0.00000  -0.00002   0.00015   0.00013   1.20902
   D80        2.41023   0.00000  -0.00024   0.00010  -0.00015   2.41009
   D81        0.43500   0.00000  -0.00023   0.00006  -0.00017   0.43482
   D82       -1.99545   0.00000  -0.00014   0.00000  -0.00014  -1.99559
   D83       -1.06094   0.00000  -0.00001  -0.00003  -0.00003  -1.06098
   D84        3.09434   0.00000  -0.00002  -0.00003  -0.00005   3.09429
   D85        1.06791   0.00000  -0.00002  -0.00004  -0.00006   1.06785
   D86        1.06516   0.00000   0.00000  -0.00003  -0.00004   1.06512
   D87       -1.06274   0.00000  -0.00002  -0.00004  -0.00005  -1.06280
   D88       -3.08918   0.00000  -0.00001  -0.00004  -0.00006  -3.08923
   D89       -3.13952   0.00000  -0.00001  -0.00002  -0.00003  -3.13955
   D90        1.01576   0.00000  -0.00002  -0.00003  -0.00004   1.01572
   D91       -1.01067   0.00000  -0.00002  -0.00003  -0.00005  -1.01072
   D92        0.00920   0.00000   0.00015   0.00035   0.00050   0.00969
   D93       -3.13148   0.00000   0.00011   0.00033   0.00044  -3.13104
   D94        2.13918   0.00000   0.00016   0.00036   0.00052   2.13970
   D95       -1.00150   0.00000   0.00012   0.00034   0.00046  -1.00103
   D96       -2.12166   0.00000   0.00016   0.00036   0.00052  -2.12114
   D97        1.02085   0.00000   0.00012   0.00034   0.00046   1.02131
   D98        3.14139   0.00000  -0.00003  -0.00004  -0.00007   3.14132
   D99        0.00177   0.00000  -0.00010   0.00001  -0.00010   0.00167
   D100      -0.00100   0.00000   0.00000  -0.00002  -0.00002  -0.00101
   D101      -3.14062   0.00000  -0.00007   0.00002  -0.00005  -3.14067
   D102      -3.14154   0.00000   0.00004   0.00005   0.00009  -3.14145
   D103       0.00473   0.00000   0.00001   0.00006   0.00007   0.00480
   D104       0.00076   0.00000   0.00001   0.00004   0.00005   0.00081
   D105      -3.13616   0.00000  -0.00002   0.00005   0.00003  -3.13613
   D106       0.00088   0.00000  -0.00001   0.00000  -0.00002   0.00086
   D107      -3.12568   0.00000  -0.00001  -0.00003  -0.00004  -3.12572
   D108       3.14065   0.00000   0.00005  -0.00004   0.00001   3.14066
   D109       0.01409   0.00000   0.00006  -0.00007  -0.00001   0.01407
   D110      -0.00024   0.00000  -0.00002  -0.00004  -0.00006  -0.00029
   D111      -3.13267   0.00000  -0.00003   0.00000  -0.00004  -3.13270
   D112       3.13669   0.00000   0.00001  -0.00005  -0.00004   3.13665
   D113       0.00426   0.00000  -0.00001  -0.00001  -0.00002   0.00424
   D114      -0.00038   0.00000   0.00002   0.00003   0.00005  -0.00034
   D115       3.12533   0.00000   0.00002   0.00006   0.00007   3.12541
   D116       3.13190   0.00000   0.00004  -0.00001   0.00002   3.13192
   D117      -0.02557   0.00000   0.00003   0.00002   0.00005  -0.02552
   D118      -1.05251   0.00000  -0.00001  -0.00001  -0.00002  -1.05253
   D119       0.93191   0.00000  -0.00009   0.00005  -0.00004   0.93186
   D120      -3.07132   0.00000  -0.00012  -0.00004  -0.00016  -3.07147
   D121       2.10760   0.00000  -0.00001  -0.00004  -0.00005   2.10755
   D122      -2.19117   0.00000  -0.00009   0.00002  -0.00008  -2.19124
   D123       0.08880   0.00000  -0.00012  -0.00007  -0.00019   0.08861
   D124      -0.49744   0.00000  -0.00009  -0.00012  -0.00021  -0.49765
   D125      -2.47598   0.00000  -0.00004  -0.00009  -0.00013  -2.47611
   D126       1.58614   0.00000  -0.00003  -0.00010  -0.00012   1.58602
   D127       2.75052   0.00000  -0.00017  -0.00009  -0.00025   2.75026
   D128       0.77197   0.00000  -0.00012  -0.00005  -0.00017   0.77180
   D129      -1.44909   0.00000  -0.00011  -0.00006  -0.00016  -1.44926
         Item               Value     Threshold  Converged?
 Maximum Force            0.000010     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.003635     0.001800     NO 
 RMS     Displacement     0.000613     0.001200     YES
 Predicted change in Energy=-8.983692D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.238354   -3.185351    1.624669
      3          6           0       -1.996589   -2.680217    0.945852
      4          6           0       -1.796963   -1.659995    0.033043
      5          7           0       -0.711879   -3.167874    1.228916
      6          6           0        0.213954   -2.459855    0.515525
      7          7           0       -0.413818   -1.518020   -0.228814
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.208189    4.314674    1.158926
     10          6           0       -1.199998    3.486607    0.412365
     11          6           0       -1.256550    2.195011   -0.077044
     12          7           0        0.110956    3.914708    0.146970
     13          6           0        0.803272    2.916886   -0.474255
     14          7           0       -0.005078    1.838601   -0.629100
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.707278   -0.010072    0.997989
     17          6           0        4.577795   -0.109999    0.007903
     18          6           0        3.207535    0.019754    0.154478
     19          7           0        4.772596   -0.379520   -1.355638
     20          6           0        3.563677   -0.407593   -1.994328
     21          7           0        2.575903   -0.166511   -1.101319
     22          1           0       -4.309264   -3.029634    3.520689
     23          1           0       -3.426775   -1.552832    3.089406
     24          1           0       -2.551814   -2.967842    3.715303
     25          1           0       -4.107945   -2.878720    1.033302
     26          1           0       -3.240743   -4.283713    1.635203
     27          1           0       -2.540060   -1.033760   -0.434856
     28          1           0       -0.504507   -3.933113    1.861638
     29          1           0        1.277341   -2.632006    0.550506
     30          1           0       -2.165262    3.173022    3.040242
     31          1           0       -2.808433    4.818584    3.196497
     32          1           0       -1.063881    4.568039    3.032034
     33          1           0       -3.212314    3.980635    0.875423
     34          1           0       -2.132522    5.365836    0.849912
     35          1           0       -2.088082    1.510059   -0.052840
     36          1           0        0.484084    4.828532    0.382049
     37          1           0        1.832339    2.987905   -0.787172
     38          1           0        4.688743    1.233826    2.495541
     39          1           0        4.572936   -0.518209    2.809337
     40          1           0        6.087089    0.343315    3.108667
     41          1           0        6.282017   -0.947551    0.986714
     42          1           0        6.400657    0.781141    0.677711
     43          1           0        2.648089    0.230111    1.051698
     44          1           0        5.671981   -0.534245   -1.799162
     45          1           0        3.431663   -0.602289   -3.046465
     46          8           0       -0.562013   -0.432706   -3.287475
     47          1           0       -0.913090   -1.313476   -3.530982
     48          1           0       -0.675795    0.207489   -4.018003
     49         42           0        0.493081   -0.043629   -1.429480
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554286   0.000000
     3  C    2.542322   1.502642   0.000000
     4  C    3.571334   2.633931   1.383446   0.000000
     5  N    3.289777   2.557342   1.403002   2.209347   0.000000
     6  C    4.420121   3.697969   2.262796   2.217284   1.366523
     7  N    4.584884   3.767413   2.288167   1.414855   2.221674
     8  C    6.996060   7.566266   7.108877   6.451150   7.639161
     9  C    7.316983   7.584756   7.001333   6.093717   7.631013
    10  C    7.035617   7.080932   6.240904   5.194975   6.722138
    11  C    6.158220   5.980942   5.036053   3.894257   5.546416
    12  N    7.991579   7.988261   6.969433   5.893255   7.211840
    13  C    7.817135   7.614296   6.417436   5.288327   6.497751
    14  N    6.728737   6.385424   5.183272   3.986158   5.386704
    15  C    9.117421   9.182504   7.946928   7.672288   6.971802
    16  C    9.691849   9.513120   8.153647   7.743836   7.157557
    17  C    8.902127   8.553590   7.120976   6.560537   6.230740
    18  C    7.687852   7.347356   5.915998   5.280274   5.164997
    19  N    9.556051   8.996124   7.510789   6.835727   6.673404
    20  C    8.888183   8.190281   6.687753   5.866447   6.024022
    21  N    7.689608   7.095773   5.605115   4.758070   5.024708
    22  H    1.095061   2.183113   3.478554   4.511235   4.267611
    23  H    1.096208   2.201379   2.812694   3.465418   3.666120
    24  H    1.097267   2.211198   2.839165   3.979862   3.099595
    25  H    2.179213   1.095412   2.122469   2.797579   3.413962
    26  H    2.184303   1.098415   2.143437   3.396368   2.793800
    27  H    3.955228   3.059184   2.216425   1.078561   3.265705
    28  H    3.379077   2.844156   2.152841   3.190809   1.014362
    29  H    5.301664   4.674561   3.298066   3.265565   2.168961
    30  H    5.947512   6.601839   6.218948   5.704116   6.752790
    31  H    7.489851   8.168136   7.871245   7.280281   8.488251
    32  H    7.580166   8.174598   7.599955   6.951242   7.951068
    33  H    6.986555   7.205096   6.771255   5.876184   7.581445
    34  H    8.411014   8.657131   8.047773   7.081115   8.659450
    35  H    5.362758   5.117034   4.308616   3.184552   5.041814
    36  H    8.838591   8.923170   7.927984   6.886651   8.129577
    37  H    8.596520   8.344938   7.056321   5.953785   6.959258
    38  H    8.976572   9.117368   7.900312   7.516812   7.081385
    39  H    8.241584   8.338665   7.162787   7.041810   6.119455
    40  H    9.932535  10.080556   8.897492   8.696607   7.879586
    41  H   10.034557   9.800622   8.458081   8.166209   7.341872
    42  H   10.642111  10.466152   9.086620   8.577629   8.153939
    43  H    6.983555   6.829633   5.482175   4.936460   4.781955
    44  H   10.499942   9.906819   8.423021   7.772349   7.540486
    45  H    9.387453   8.542882   7.051405   6.159597   6.483059
    46  O    7.305120   6.234502   5.003037   3.749291   5.282177
    47  H    7.178993   5.957475   4.804581   3.688303   5.112329
    48  H    8.112508   7.065254   5.892639   4.599509   6.238953
    49  Mo   6.489590   5.755159   4.335004   3.161632   4.275501
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354692   0.000000
     8  C    7.372189   6.636176   0.000000
     9  C    7.223225   6.258267   1.553856   0.000000
    10  C    6.113127   5.106416   2.544230   1.503162   0.000000
    11  C    4.917449   3.810490   3.520362   2.631769   1.382367
    12  N    6.386039   5.470936   3.355610   2.561730   1.404388
    13  C    5.498754   4.605424   4.457211   3.699999   2.263574
    14  N    4.453635   3.405026   4.568267   3.765856   2.286571
    15  C    6.026373   6.491845   8.270319   8.555006   7.461874
    16  C    6.034138   6.422364   8.989384   9.021305   7.764031
    17  C    4.982229   5.191796   8.353157   8.182430   6.817775
    18  C    3.903888   3.952955   7.185290   6.984649   5.613548
    19  N    5.348857   5.428149   9.164982   8.780083   7.331075
    20  C    4.661736   4.491164   8.649844   8.096744   6.606782
    21  N    3.667754   3.395036   7.413354   6.933777   5.467535
    22  H    5.460326   5.614112   7.627928   7.995704   7.860700
    23  H    4.549996   4.482154   5.937217   6.295977   6.125441
    24  H    4.259824   4.714772   7.265343   7.725812   7.375413
    25  H    4.372912   4.134129   7.567048   7.441086   7.025604
    26  H    4.063874   4.372085   8.641769   8.673250   8.126368
    27  H    3.243696   2.190403   6.128353   5.590709   4.790331
    28  H    2.121013   3.195448   8.328627   8.451173   7.591860
    29  H    1.077799   2.169867   7.903185   7.795862   6.602554
    30  H    6.615449   5.979979   1.096246   2.201036   2.817056
    31  H    8.324548   7.590750   1.095146   2.183097   3.480318
    32  H    7.573439   6.935115   1.097128   2.209563   2.837373
    33  H    7.304023   6.267865   2.177979   1.095546   2.123182
    34  H    8.176748   7.176703   2.184520   1.098252   2.143024
    35  H    4.624136   3.464591   3.855518   3.057559   2.216270
    36  H    7.294613   6.438797   3.487372   2.848846   2.153558
    37  H    5.830461   5.065603   5.356902   4.676909   3.298888
    38  H    6.130862   6.405536   7.365311   7.671104   6.640174
    39  H    5.294553   5.924331   8.134137   8.489068   7.423665
    40  H    7.005416   7.540897   9.014078   9.401320   8.381644
    41  H    6.271401   6.829139   9.943773   9.990209   8.716202
    42  H    6.986105   7.248793   9.337314   9.318244   8.072169
    43  H    3.667207   3.751126   6.370343   6.346542   5.081465
    44  H    6.233443   6.361663  10.114813   9.713876   8.263305
    45  H    5.147035   4.854425   9.283210   8.583110   7.080598
    46  O    4.378843   3.248888   7.720145   6.709545   5.427418
    47  H    4.354151   3.345956   8.402910   7.439663   6.218770
    48  H    5.334721   4.171806   7.938880   6.783642   5.536747
    49  Mo   3.114338   2.106631   6.448687   5.743824   4.326833
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208532   0.000000
    13  C    2.218500   1.364138   0.000000
    14  N    1.413498   2.219453   1.356504   0.000000
    15  C    7.212015   6.679945   5.915073   6.260421   0.000000
    16  C    7.383291   6.888175   5.897784   6.220612   1.543149
    17  C    6.273745   6.014172   4.862256   5.020512   2.542801
    18  C    4.971257   4.975894   3.816956   3.774000   3.057306
    19  N    6.679343   6.513764   5.234373   5.317339   3.874672
    20  C    5.803802   5.932009   4.580679   4.432296   4.781287
    21  N    4.616668   4.928543   3.611477   3.302261   4.442314
    22  H    7.039862   8.896303   8.801062   7.710154  10.151900
    23  H    5.364943   7.146150   7.111354   6.085812   8.869395
    24  H    6.535645   8.197124   7.964861   6.961436   8.525678
    25  H    5.925038   8.045830   7.744793   6.469174   9.953618
    26  H    6.988754   8.981249   8.523643   7.285556   9.651926
    27  H    3.492906   5.643912   5.175617   3.835925   8.383596
    28  H    6.471318   8.056499   7.354533   6.306020   7.135919
    29  H    5.487670   6.662039   5.662604   4.798166   5.256129
    30  H    3.391125   3.755301   4.607546   4.462190   7.961012
    31  H    4.472979   4.317341   5.489561   5.601275   9.259803
    32  H    3.915961   3.182872   4.301933   4.687728   7.636581
    33  H    2.814366   3.402809   4.367851   4.139838   9.345978
    34  H    3.417705   2.762805   4.045944   4.376629   9.085223
    35  H    1.077586   3.264664   3.242943   2.186075   7.823721
    36  H    3.189985   1.014672   2.118851   3.193961   6.884874
    37  H    3.267139   2.166736   1.077933   2.173013   5.407572
    38  H    6.548937   5.801642   5.171969   5.671074   1.097076
    39  H    7.048097   6.829950   6.065659   6.191576   1.097016
    40  H    8.216238   7.565755   6.883263   7.302142   1.094383
    41  H    8.236338   7.901185   6.861847   7.064068   2.172225
    42  H    7.823139   7.047075   6.100750   6.622644   2.172504
    43  H    4.514543   4.564190   3.598700   3.528685   2.926782
    44  H    7.643237   7.382792   6.113102   6.263262   4.335069
    45  H    6.214636   6.452007   5.090118   4.859299   5.835340
    46  O    4.206441   5.581068   4.582355   3.540618   8.171147
    47  H    4.935294   6.473786   5.494127   4.379611   8.708171
    48  H    4.451817   5.631115   4.699640   3.820347   8.745914
    49  Mo   3.146714   4.277810   3.126231   2.105128   6.119529
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505319   0.000000
    18  C    2.638393   1.384172   0.000000
    19  N    2.559235   1.403508   2.211174   0.000000
    20  C    3.702297   2.264051   2.219646   1.367552   0.000000
    21  N    3.773205   2.289354   1.417984   2.221602   1.353249
    22  H   10.761639   9.992184   8.782506  10.643395   9.963619
    23  H    9.496581   8.697733   7.422998   9.400254   8.719079
    24  H    9.183942   8.528974   7.401034   9.276898   8.749514
    25  H   10.225898   9.173840   7.917685   9.529799   8.609693
    26  H    9.936656   9.010967   7.892571   9.402206   8.631219
    27  H    8.433241   7.191191   5.872993   7.399379   6.330849
    28  H    7.397460   6.624373   5.684963   7.129286   6.621774
    29  H    5.167119   4.189025   3.303683   4.574264   4.080629
    30  H    8.733828   8.089630   6.865688   8.948642   8.425464
    31  H   10.033278   9.434745   8.274932  10.257398   9.739680
    32  H    8.422887   7.928299   6.871115   8.820118   8.451954
    33  H    9.772404   8.841475   7.577783   9.367357   8.567735
    34  H    9.507091   8.701845   7.588177   9.249553   8.594701
    35  H    8.011409   6.860189   5.505229   7.234411   6.276078
    36  H    7.146553   6.425539   5.531122   6.966685   6.522888
    37  H    5.214385   4.215054   3.404083   4.506420   3.998020
    38  H    2.197125   2.829579   3.024653   4.176302   4.911105
    39  H    2.196797   2.831022   3.033480   4.172064   4.909790
    40  H    2.173499   3.478246   4.138086   4.709607   5.742127
    41  H    1.099691   2.136337   3.328774   2.843875   4.070324
    42  H    1.099714   2.136727   3.324081   2.851705   4.074474
    43  H    3.069073   2.220123   1.078069   3.268096   3.243955
    44  H    2.846060   2.154696   3.193293   1.014666   2.121102
    45  H    4.678327   3.299262   3.268517   2.169475   1.078112
    46  O    7.605776   6.114023   5.124573   5.673877   4.323677
    47  H    8.126481   6.642430   5.686797   6.158849   4.819063
    48  H    8.121030   6.626381   5.703077   6.092433   4.737796
    49  Mo   5.751659   4.330746   3.143437   4.293312   3.143260
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.773024   0.000000
    23  H    7.450920   1.773622   0.000000
    24  H    7.572370   1.769272   1.777514   0.000000
    25  H    7.522401   2.500079   2.539593   3.102034   0.000000
    26  H    7.633694   2.503898   3.099520   2.555965   1.757364
    27  H    5.231574   4.770737   3.670984   4.578716   2.831543
    28  H    5.696958   4.247929   3.963937   2.925626   3.844822
    29  H    3.239361   6.339577   5.453378   4.979071   5.412510
    30  H    7.126264   6.580312   4.891577   6.189938   6.665238
    31  H    8.503732   7.997006   6.402246   7.807908   8.100409
    32  H    7.262823   8.276227   6.561374   7.711699   8.289480
    33  H    7.389843   7.572622   5.963806   7.535417   6.919381
    34  H    7.522196   9.074975   7.386366   8.822498   8.479896
    35  H    5.065862   6.189715   4.587713   5.870736   4.951862
    36  H    5.614850   9.725123   7.959046   9.006148   8.995143
    37  H    3.256058   9.617053   7.956408   8.658175   8.545080
    38  H    4.400277  10.009602   8.601149   8.459757   9.820025
    39  H    4.405118   9.257794   8.071200   7.588382   9.169734
    40  H    5.505663  10.937582   9.700997   9.271591  10.891619
    41  H    4.324950  11.087440   9.952302   9.463791  10.568013
    42  H    4.323394  11.717805  10.384707  10.169984  11.133363
    43  H    2.190434   8.070106   6.650948   6.660382   7.437013
    44  H    3.194983  11.582445  10.378968  10.196201  10.448272
    45  H    2.169290  10.437502   9.251519   9.333774   8.869742
    46  O    3.833621   8.193718   7.079982   7.708769   6.101290
    47  H    4.403619   8.012818   7.085579   7.611241   5.787035
    48  H    4.384114   8.972899   7.821884   8.567741   6.842515
    49  Mo   2.112093   7.515512   6.169546   6.655163   5.939064
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.916414   0.000000
    28  H    2.767884   4.221802   0.000000
    29  H    4.931307   4.254160   2.566501   0.000000
    30  H    7.663791   5.469350   7.392182   7.193653   0.000000
    31  H    9.245341   6.892654   9.147793   8.899781   1.773685
    32  H    9.221897   6.751191   8.599553   7.967431   1.777408
    33  H    8.299249   5.226176   8.422129   7.999350   2.536730
    34  H    9.744673   6.539996   9.494445   8.699557   3.099525
    35  H    6.143770   2.611750   5.983399   5.370922   3.512628
    36  H    9.923595   6.646747   8.940521   7.504483   4.101919
    37  H    9.191327   5.951116   7.770298   5.803517   5.537524
    38  H    9.698462   8.123100   7.353158   5.510488   7.143847
    39  H    8.752782   7.834877   6.191940   4.520111   7.686470
    40  H   10.516127   9.427650   7.955630   6.207286   8.724288
    41  H   10.111057   8.936293   7.465653   5.298533   9.620427
    42  H   10.932802   9.190653   8.444357   6.157445   9.202044
    43  H    7.442676   5.542932   5.284628   3.212765   5.981920
    44  H   10.261093   8.339572   7.943725   5.406885   9.929050
    45  H    8.943819   6.532085   7.118799   4.658225   9.089914
    46  O    6.799898   3.522977   6.226518   4.790641   7.457324
    47  H    6.397636   3.508741   6.009142   4.816124   8.054661
    48  H    7.662153   4.225531   7.193337   5.722652   7.799469
    49  Mo   6.427444   3.342092   5.191794   3.351881   6.114904
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770107   0.000000
    33  H    2.500532   3.100287   0.000000
    34  H    2.502559   2.557368   1.756526   0.000000
    35  H    4.692913   4.462810   2.868678   3.960297   0.000000
    36  H    4.331499   3.080012   3.824357   2.711866   4.221070
    37  H    6.384180   5.046905   5.403541   4.904561   4.253583
    38  H    8.339632   6.670644   8.520355   8.143173   7.245406
    39  H    9.116790   7.595606   9.197269   9.133702   7.528287
    40  H    9.958215   8.306054  10.232124   9.893922   8.842502
    41  H   10.989437   9.411019  10.697744  10.520553   8.785163
    42  H   10.365933   8.694985  10.133364   9.688355   8.551241
    43  H    7.444990   6.043019   6.960016   7.019304   5.028876
    44  H   11.203875   9.733735  10.318345  10.136016   8.212637
    45  H   10.358534   9.159168   8.973675   9.042148   6.625058
    46  O    8.640853   8.074374   6.620529   7.294352   4.070146
    47  H    9.298034   8.814087   7.261573   8.080375   4.631461
    48  H    8.823794   8.298676   6.679534   7.240663   4.406105
    49  Mo   7.479357   6.602782   5.936096   6.430532   3.312324
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563743   0.000000
    38  H    5.921817   4.691699   0.000000
    39  H    7.155284   5.721764   1.783678   0.000000
    40  H    7.677583   6.346204   1.767570   1.767620   0.000000
    41  H    8.206386   6.199526   3.094105   2.535201   2.491388
    42  H    7.174582   5.280646   2.537732   3.093979   2.489893
    43  H    5.126092   3.413549   2.693770   2.711884   4.008822
    44  H    7.773760   5.307779   4.747348   4.737765   5.002920
    45  H    7.066594   4.533402   5.972051   5.966572   6.769867
    46  O    6.499258   4.866725   7.986929   7.971583   9.258693
    47  H    7.415400   5.793767   8.613260   8.421910   9.789401
    48  H    6.485354   4.945677   8.500464   8.642244   9.825704
    49  Mo   5.198045   3.375851   5.885683   5.902373   7.213697
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760095   0.000000
    43  H    3.820542   3.811203   0.000000
    44  H    2.881679   2.897604   4.225585   0.000000
    45  H    4.950783   4.959666   4.254623   2.565038   0.000000
    46  O    8.085450   8.104005   5.438060   6.409997   4.004534
    47  H    8.503707   8.694332   6.005464   6.853434   4.429156
    48  H    8.648263   8.512049   6.062226   6.765182   4.297772
    49  Mo   6.337732   6.326133   3.297762   5.215206   3.400295
                   46         47         48         49
    46  O    0.000000
    47  H    0.978930   0.000000
    48  H    0.977991   1.614568   0.000000
    49  Mo   2.171808   2.829511   2.851277   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.627765   -2.501193    2.226836
      2          6           0       -4.196068   -3.092415    0.855742
      3          6           0       -2.809273   -2.671874    0.458402
      4          6           0       -2.357326   -1.693347   -0.408865
      5          7           0       -1.647468   -3.212851    1.029337
      6          6           0       -0.549491   -2.575307    0.523996
      7          7           0       -0.944774   -1.628594   -0.360695
      8          6           0       -2.861579    4.264861    2.012462
      9          6           0       -2.674239    4.328145    0.471240
     10          6           0       -1.573962    3.427153   -0.015688
     11          6           0       -1.592948    2.124530   -0.478021
     12          7           0       -0.215065    3.780978    0.006984
     13          6           0        0.540577    2.730263   -0.424149
     14          7           0       -0.272395    1.688737   -0.731399
     15          6           0        4.061597   -0.025322    3.448481
     16          6           0        4.830095   -0.385462    2.159675
     17          6           0        3.942509   -0.461964    0.946282
     18          6           0        2.582956   -0.259896    0.782826
     19          7           0        4.417435   -0.785493   -0.334190
     20          6           0        3.379118   -0.774782   -1.224124
     21          7           0        2.233926   -0.455929   -0.577479
     22          1           0       -5.647756   -2.821672    2.463624
     23          1           0       -4.611449   -1.405278    2.207444
     24          1           0       -3.975604   -2.840443    3.041446
     25          1           0       -4.895766   -2.762803    0.080046
     26          1           0       -4.261641   -4.188376    0.888723
     27          1           0       -2.943284   -1.046884   -1.042926
     28          1           0       -1.627241   -3.966174    1.708327
     29          1           0        0.468882   -2.798558    0.797357
     30          1           0       -3.109901    3.248276    2.339030
     31          1           0       -3.679395    4.927863    2.314040
     32          1           0       -1.958086    4.586131    2.545543
     33          1           0       -3.608269    4.034995   -0.020568
     34          1           0       -2.474214    5.363548    0.164501
     35          1           0       -2.446093    1.482678   -0.624173
     36          1           0        0.147263    4.682483    0.299503
     37          1           0        1.615599    2.740005   -0.502708
     38          1           0        3.577492    0.955845    3.367665
     39          1           0        3.298445   -0.777053    3.685002
     40          1           0        4.754962    0.017967    4.294084
     41          1           0        5.340308   -1.350063    2.295865
     42          1           0        5.619765    0.359551    1.984322
     43          1           0        1.852278    0.007254    1.529132
     44          1           0        5.382389   -0.998986   -0.564038
     45          1           0        3.471361   -0.997223   -2.274999
     46          8           0       -0.355585   -0.638494   -3.398429
     47          1           0       -0.692748   -1.508369   -3.694979
     48          1           0       -0.270071   -0.017837   -4.149388
     49         42           0        0.284539   -0.241124   -1.361498
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1885800      0.1489020      0.1179856
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.9144482553 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51052.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.68D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000022   -0.000001   -0.000087 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587274     A.U. after    9 cycles
            NFock=  9  Conv=0.68D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51052.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000922    0.000002434    0.000001540
      3        6           0.000001465   -0.000000813    0.000001999
      4        6          -0.000003484   -0.000003918   -0.000002142
      5        7           0.000002276    0.000001573   -0.000004305
      6        6          -0.000000229   -0.000004335    0.000005990
      7        7           0.000001900    0.000003832   -0.000002272
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001589   -0.000001812   -0.000000094
     10        6           0.000004650    0.000003107   -0.000000208
     11        6          -0.000005423    0.000000368    0.000002174
     12        7           0.000001897   -0.000004656    0.000001057
     13        6          -0.000002375    0.000005331   -0.000000157
     14        7           0.000000451    0.000001462   -0.000005630
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000260   -0.000000611   -0.000000022
     17        6           0.000000335    0.000000285    0.000002003
     18        6           0.000001003   -0.000004768   -0.000003062
     19        7          -0.000001086    0.000001673   -0.000001829
     20        6          -0.000002648   -0.000001124   -0.000006841
     21        7           0.000002101    0.000003555    0.000017061
     22        1          -0.000000225   -0.000000110    0.000000237
     23        1           0.000000062   -0.000000103    0.000000573
     24        1          -0.000000233    0.000000200    0.000000362
     25        1           0.000000229    0.000000080   -0.000000689
     26        1          -0.000000549   -0.000000376   -0.000000107
     27        1           0.000000283    0.000000421    0.000001079
     28        1          -0.000000033    0.000000132    0.000000212
     29        1           0.000000179    0.000000603   -0.000000959
     30        1           0.000000440   -0.000000099   -0.000000223
     31        1           0.000000813   -0.000000228   -0.000000495
     32        1           0.000000654    0.000000607   -0.000000147
     33        1           0.000000115    0.000000169   -0.000000897
     34        1           0.000000167    0.000000285    0.000000653
     35        1           0.000000650    0.000000439   -0.000000909
     36        1           0.000000223    0.000000032    0.000000581
     37        1          -0.000000792    0.000000905   -0.000001636
     38        1          -0.000000513    0.000000752    0.000000411
     39        1          -0.000000597    0.000000298   -0.000000431
     40        1          -0.000000553    0.000000509   -0.000000543
     41        1           0.000000664    0.000000589   -0.000001377
     42        1          -0.000000912    0.000001124    0.000000407
     43        1          -0.000000664    0.000001251   -0.000000393
     44        1          -0.000000137   -0.000001398    0.000000367
     45        1           0.000000997   -0.000001680   -0.000000007
     46        8           0.000002146    0.000010747    0.000001854
     47        1           0.000001214   -0.000000875    0.000001636
     48        1          -0.000001741   -0.000004508    0.000000224
     49       42          -0.000000006   -0.000008294   -0.000004029
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017061 RMS     0.000002599

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000008708 RMS     0.000001491
 Search for a local minimum.
 Step number  43 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
                                                     42   43
 DE= -2.27D-08 DEPred=-8.98D-09 R= 2.52D+00
 Trust test= 2.52D+00 RLast= 2.99D-03 DXMaxT set to 2.27D-01
 ITU=  0  0  0  0  0  1  0 -1 -1 -1  0  0  0  0  1  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00057   0.00094   0.00123   0.00162   0.00231
     Eigenvalues ---    0.00233   0.00237   0.00293   0.00396   0.00470
     Eigenvalues ---    0.00740   0.00967   0.01134   0.01360   0.01394
     Eigenvalues ---    0.01451   0.01474   0.01550   0.01655   0.01862
     Eigenvalues ---    0.01882   0.01916   0.01985   0.02042   0.02138
     Eigenvalues ---    0.02247   0.02419   0.02521   0.03598   0.03837
     Eigenvalues ---    0.03961   0.04030   0.04126   0.04300   0.04514
     Eigenvalues ---    0.04714   0.04903   0.05310   0.05330   0.05344
     Eigenvalues ---    0.05358   0.05368   0.05408   0.05556   0.05559
     Eigenvalues ---    0.05568   0.08493   0.09409   0.09430   0.09529
     Eigenvalues ---    0.11624   0.12155   0.12834   0.12924   0.12944
     Eigenvalues ---    0.14329   0.14521   0.15020   0.15737   0.15911
     Eigenvalues ---    0.15942   0.15977   0.15984   0.15995   0.15997
     Eigenvalues ---    0.15998   0.16000   0.16001   0.16003   0.16010
     Eigenvalues ---    0.16016   0.16024   0.16041   0.16062   0.16084
     Eigenvalues ---    0.16099   0.16252   0.17266   0.18060   0.20447
     Eigenvalues ---    0.21969   0.22826   0.22954   0.23063   0.23240
     Eigenvalues ---    0.23796   0.24237   0.24597   0.24934   0.25298
     Eigenvalues ---    0.26104   0.27377   0.27571   0.28093   0.32109
     Eigenvalues ---    0.32140   0.32729   0.33716   0.33763   0.33774
     Eigenvalues ---    0.33825   0.33838   0.33923   0.34013   0.34048
     Eigenvalues ---    0.34077   0.34094   0.34146   0.34218   0.34260
     Eigenvalues ---    0.34295   0.34375   0.35765   0.36082   0.36205
     Eigenvalues ---    0.36336   0.36397   0.36409   0.38822   0.39260
     Eigenvalues ---    0.40234   0.42760   0.42911   0.43065   0.45384
     Eigenvalues ---    0.45415   0.45438   0.45574   0.45576   0.45608
     Eigenvalues ---    0.49657   0.50067   0.50532   0.53070   0.54047
     Eigenvalues ---    0.54480   0.54870   0.588121000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-1.80692723D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.55665   -0.26342   -0.63913    0.46873   -0.12283
 Iteration  1 RMS(Cart)=  0.00064019 RMS(Int)=  0.00000028
 Iteration  2 RMS(Cart)=  0.00000024 RMS(Int)=  0.00000024
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00000   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00000   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93717   0.00000  -0.00001   0.00000  -0.00001   2.93716
    R2        2.06937   0.00000   0.00000   0.00000   0.00000   2.06937
    R3        2.07153   0.00000   0.00000   0.00000   0.00000   2.07153
    R4        2.07353   0.00000   0.00000   0.00000   0.00000   2.07353
    R5        2.83958   0.00000   0.00000   0.00000   0.00000   2.83958
    R6        2.07003   0.00000   0.00000   0.00000   0.00000   2.07003
    R7        2.07570   0.00000   0.00000   0.00000   0.00000   2.07571
    R8        2.61433   0.00000   0.00000   0.00000   0.00000   2.61433
    R9        2.65129   0.00000   0.00001   0.00000   0.00000   2.65129
   R10        2.67369   0.00000  -0.00001   0.00001   0.00000   2.67369
   R11        2.03819   0.00000   0.00000   0.00000   0.00000   2.03818
   R12        2.58235   0.00000   0.00000   0.00000  -0.00001   2.58235
   R13        1.91687   0.00000   0.00000   0.00000   0.00000   1.91687
   R14        2.56000   0.00000   0.00001   0.00000   0.00001   2.56001
   R15        2.03675   0.00000   0.00000   0.00000   0.00000   2.03674
   R16        3.98095   0.00000   0.00000  -0.00001  -0.00001   3.98094
   R17        2.93636   0.00000   0.00001   0.00000   0.00001   2.93637
   R18        2.07160   0.00000   0.00000   0.00000   0.00000   2.07161
   R19        2.06953   0.00000   0.00000   0.00000   0.00000   2.06952
   R20        2.07327   0.00000   0.00000   0.00000   0.00000   2.07327
   R21        2.84057   0.00000   0.00000   0.00001   0.00001   2.84057
   R22        2.07028   0.00000   0.00000   0.00000   0.00000   2.07029
   R23        2.07540   0.00000  -0.00001   0.00000   0.00000   2.07539
   R24        2.61230   0.00000   0.00000   0.00000   0.00001   2.61230
   R25        2.65391   0.00000  -0.00001   0.00000  -0.00001   2.65390
   R26        2.67112   0.00000   0.00000   0.00000   0.00000   2.67112
   R27        2.03634   0.00000   0.00000   0.00000   0.00000   2.03634
   R28        2.57785   0.00000   0.00000   0.00000   0.00000   2.57784
   R29        1.91745   0.00000   0.00000   0.00000   0.00000   1.91745
   R30        2.56342   0.00000   0.00001   0.00000   0.00001   2.56343
   R31        2.03700   0.00000   0.00000   0.00000   0.00000   2.03700
   R32        3.97812   0.00000  -0.00001   0.00002   0.00001   3.97813
   R33        2.91613   0.00000   0.00000   0.00001   0.00000   2.91613
   R34        2.07317   0.00000   0.00000   0.00000   0.00000   2.07318
   R35        2.07306   0.00000   0.00000   0.00000   0.00000   2.07306
   R36        2.06808   0.00000   0.00000   0.00000   0.00000   2.06808
   R37        2.84464   0.00000  -0.00001   0.00000   0.00000   2.84464
   R38        2.07811   0.00000   0.00000   0.00000   0.00000   2.07811
   R39        2.07816   0.00000   0.00000   0.00000   0.00000   2.07816
   R40        2.61571   0.00000   0.00000   0.00000   0.00000   2.61570
   R41        2.65225   0.00000   0.00000   0.00001   0.00001   2.65225
   R42        2.67960  -0.00001   0.00000  -0.00001  -0.00001   2.67960
   R43        2.03726   0.00000   0.00000   0.00000   0.00000   2.03726
   R44        2.58430   0.00000   0.00000   0.00000   0.00000   2.58430
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55727   0.00000  -0.00001   0.00001   0.00000   2.55727
   R47        2.03734   0.00000   0.00000   0.00000   0.00000   2.03734
   R48        3.99128   0.00000   0.00002   0.00000   0.00002   3.99129
   R49        1.84991   0.00000   0.00000   0.00000   0.00000   1.84991
   R50        1.84814   0.00000   0.00000   0.00000   0.00000   1.84814
   R51        4.10412   0.00000  -0.00007  -0.00002  -0.00009   4.10403
    A1        1.91573   0.00000  -0.00001   0.00000   0.00000   1.91572
    A2        1.93964   0.00000   0.00001   0.00000   0.00001   1.93965
    A3        1.95219   0.00000   0.00001  -0.00001   0.00001   1.95220
    A4        1.88627   0.00000   0.00000   0.00000   0.00000   1.88627
    A5        1.87821   0.00000  -0.00001   0.00000  -0.00001   1.87820
    A6        1.88955   0.00000   0.00000   0.00000   0.00000   1.88954
    A7        1.96399   0.00000   0.00004  -0.00002   0.00002   1.96401
    A8        1.91007   0.00000  -0.00001   0.00001   0.00000   1.91007
    A9        1.91396   0.00000   0.00000   0.00000   0.00000   1.91395
   A10        1.89446   0.00000  -0.00003   0.00001  -0.00002   1.89445
   A11        1.92014   0.00000   0.00000   0.00000   0.00000   1.92014
   A12        1.85809   0.00000   0.00000   0.00000   0.00000   1.85809
   A13        2.29858   0.00000   0.00000  -0.00002  -0.00002   2.29856
   A14        2.15163   0.00000   0.00001   0.00001   0.00002   2.15165
   A15        1.83104   0.00000  -0.00001   0.00000   0.00000   1.83104
   A16        1.91471   0.00000   0.00001  -0.00001   0.00000   1.91472
   A17        2.23318   0.00000   0.00000   0.00000   0.00000   2.23318
   A18        2.13528   0.00000  -0.00001   0.00000   0.00000   2.13527
   A19        1.91237   0.00000   0.00000   0.00000   0.00000   1.91238
   A20        2.18372   0.00000   0.00000   0.00000   0.00000   2.18372
   A21        2.18707   0.00000   0.00000   0.00000   0.00000   2.18707
   A22        1.91038   0.00000   0.00000   0.00000   0.00000   1.91038
   A23        2.17578   0.00000   0.00001   0.00000   0.00001   2.17579
   A24        2.19702   0.00000  -0.00001   0.00000  -0.00001   2.19701
   A25        1.85622   0.00000   0.00000   0.00000   0.00000   1.85622
   A26        2.21001   0.00000   0.00003  -0.00001   0.00002   2.21003
   A27        2.21461   0.00000  -0.00002   0.00001  -0.00001   2.21460
   A28        1.93966   0.00000  -0.00001   0.00000  -0.00001   1.93965
   A29        1.91613   0.00000   0.00001   0.00000   0.00001   1.91614
   A30        1.95059   0.00000  -0.00001   0.00000  -0.00001   1.95057
   A31        1.88622   0.00000   0.00000   0.00000   0.00000   1.88622
   A32        1.88951   0.00000   0.00001   0.00000   0.00001   1.88952
   A33        1.87957   0.00000   0.00001   0.00000   0.00001   1.87958
   A34        1.96616   0.00000  -0.00004   0.00001  -0.00002   1.96613
   A35        1.90877   0.00000   0.00000   0.00000   0.00000   1.90877
   A36        1.91493   0.00000   0.00000  -0.00001   0.00000   1.91493
   A37        1.89468   0.00000   0.00003   0.00000   0.00003   1.89471
   A38        1.91910   0.00000   0.00000   0.00000   0.00000   1.91910
   A39        1.85685   0.00000   0.00000   0.00000   0.00000   1.85685
   A40        2.29576   0.00000  -0.00001  -0.00001  -0.00002   2.29574
   A41        2.15558   0.00000   0.00000   0.00002   0.00002   2.15560
   A42        1.82978   0.00000   0.00000   0.00000   0.00000   1.82978
   A43        1.91521   0.00000   0.00000   0.00000   0.00000   1.91520
   A44        2.23637   0.00000   0.00001   0.00000   0.00001   2.23639
   A45        2.13141   0.00000  -0.00001   0.00000  -0.00001   2.13140
   A46        1.91435   0.00000   0.00000   0.00000   0.00000   1.91435
   A47        2.18220   0.00000  -0.00001   0.00000  -0.00001   2.18220
   A48        2.18664   0.00000   0.00001   0.00000   0.00000   2.18664
   A49        1.90816   0.00000   0.00000   0.00000   0.00000   1.90815
   A50        2.17549   0.00000   0.00000   0.00000   0.00000   2.17549
   A51        2.19954   0.00000   0.00000   0.00000   0.00000   2.19954
   A52        1.85728   0.00000   0.00000   0.00000   0.00000   1.85728
   A53        2.19378   0.00000   0.00002  -0.00001   0.00002   2.19379
   A54        2.23080   0.00000  -0.00003   0.00000  -0.00002   2.23077
   A55        1.94653   0.00000   0.00000   0.00000   0.00000   1.94653
   A56        1.94614   0.00000   0.00000   0.00000   0.00000   1.94614
   A57        1.91669   0.00000  -0.00001   0.00001   0.00000   1.91669
   A58        1.89839   0.00000   0.00000   0.00000   0.00000   1.89838
   A59        1.87666   0.00000   0.00000  -0.00001  -0.00001   1.87665
   A60        1.87681   0.00000   0.00001   0.00001   0.00001   1.87682
   A61        1.97298   0.00000   0.00000   0.00000   0.00000   1.97298
   A62        1.90957   0.00000   0.00002   0.00000   0.00002   1.90959
   A63        1.90993   0.00000  -0.00001   0.00000  -0.00001   1.90992
   A64        1.90584   0.00000   0.00001   0.00000   0.00001   1.90585
   A65        1.90635   0.00000  -0.00002   0.00000  -0.00001   1.90634
   A66        1.85546   0.00000   0.00000   0.00000   0.00000   1.85546
   A67        2.30086   0.00000   0.00001  -0.00001   0.00000   2.30086
   A68        2.15029   0.00000  -0.00001   0.00001   0.00000   2.15029
   A69        1.83204   0.00000   0.00000   0.00000   0.00000   1.83204
   A70        1.91227   0.00000   0.00000  -0.00001   0.00000   1.91226
   A71        2.23971   0.00000   0.00000   0.00000   0.00000   2.23972
   A72        2.13120   0.00000   0.00000   0.00001   0.00000   2.13121
   A73        1.91238   0.00000  -0.00001   0.00001   0.00000   1.91238
   A74        2.18582   0.00000   0.00000   0.00000   0.00000   2.18582
   A75        2.18498   0.00000   0.00000  -0.00001   0.00000   2.18498
   A76        1.91071   0.00000   0.00001  -0.00002  -0.00001   1.91070
   A77        2.17454   0.00000  -0.00001   0.00001   0.00000   2.17454
   A78        2.19789   0.00000   0.00000   0.00001   0.00001   2.19790
   A79        1.85738   0.00000  -0.00001   0.00002   0.00001   1.85740
   A80        2.17636   0.00001  -0.00001   0.00001   0.00000   2.17637
   A81        2.24932  -0.00001   0.00002  -0.00003  -0.00002   2.24931
   A82        1.94060   0.00000   0.00001  -0.00001  -0.00001   1.94059
   A83        2.15103  -0.00001   0.00000  -0.00003  -0.00002   2.15100
   A84        2.18742   0.00001  -0.00001   0.00003   0.00002   2.18744
   A85        1.88305   0.00000   0.00014   0.00005   0.00019   1.88324
   A86        1.87052   0.00000  -0.00011   0.00001  -0.00010   1.87042
   A87        1.72447   0.00000  -0.00010  -0.00007  -0.00016   1.72431
   A88        1.79908   0.00000   0.00005  -0.00002   0.00004   1.79912
   A89        1.95033   0.00000  -0.00017  -0.00011  -0.00028   1.95005
   A90        2.21627   0.00000   0.00019   0.00013   0.00032   2.21660
    D1        3.12530   0.00000  -0.00003   0.00001  -0.00002   3.12529
    D2        1.01755   0.00000  -0.00002   0.00001  -0.00001   1.01754
    D3       -1.01463   0.00000  -0.00001   0.00001  -0.00001  -1.01463
    D4        1.03973   0.00000  -0.00003   0.00001  -0.00002   1.03971
    D5       -1.06802   0.00000  -0.00002   0.00001  -0.00001  -1.06803
    D6       -3.10020   0.00000  -0.00001   0.00001   0.00000  -3.10021
    D7       -1.07441   0.00000  -0.00004   0.00002  -0.00002  -1.07443
    D8        3.10102   0.00000  -0.00003   0.00001  -0.00001   3.10101
    D9        1.06884   0.00000  -0.00002   0.00001  -0.00001   1.06883
   D10       -1.74541   0.00000  -0.00048   0.00028  -0.00020  -1.74562
   D11        1.31879   0.00000  -0.00037   0.00022  -0.00016   1.31864
   D12        0.37127   0.00000  -0.00049   0.00029  -0.00020   0.37106
   D13       -2.84771   0.00000  -0.00038   0.00022  -0.00016  -2.84787
   D14        2.39799   0.00000  -0.00051   0.00029  -0.00022   2.39777
   D15       -0.82099   0.00000  -0.00040   0.00023  -0.00017  -0.82116
   D16        3.06583   0.00000   0.00009  -0.00007   0.00002   3.06585
   D17       -0.07021   0.00000   0.00018  -0.00005   0.00012  -0.07009
   D18       -0.00883   0.00000   0.00000  -0.00001  -0.00002  -0.00885
   D19        3.13831   0.00000   0.00008   0.00000   0.00008   3.13839
   D20       -3.07745   0.00000  -0.00008   0.00006  -0.00002  -3.07746
   D21        0.07089   0.00000  -0.00007   0.00004  -0.00004   0.07086
   D22        0.00438   0.00000   0.00001   0.00001   0.00002   0.00439
   D23       -3.13047   0.00000   0.00001  -0.00001   0.00000  -3.13047
   D24        0.01013   0.00000   0.00000   0.00001   0.00001   0.01015
   D25       -3.06161   0.00000  -0.00006  -0.00005  -0.00012  -3.06173
   D26       -3.13664   0.00000  -0.00008   0.00000  -0.00008  -3.13672
   D27        0.07480   0.00000  -0.00014  -0.00007  -0.00021   0.07459
   D28        0.00188   0.00000   0.00000  -0.00001  -0.00001   0.00186
   D29        3.14063   0.00000   0.00003  -0.00002   0.00001   3.14064
   D30        3.13670   0.00000  -0.00001   0.00002   0.00001   3.13671
   D31       -0.00773   0.00000   0.00003   0.00000   0.00003  -0.00770
   D32       -0.00722   0.00000   0.00000   0.00000   0.00000  -0.00722
   D33        3.06429   0.00000   0.00007   0.00006   0.00013   3.06442
   D34        3.13726   0.00000  -0.00004   0.00001  -0.00002   3.13723
   D35       -0.07442   0.00000   0.00003   0.00008   0.00011  -0.07431
   D36        1.02686   0.00000   0.00009   0.00001   0.00010   1.02696
   D37        2.95380   0.00000   0.00016   0.00002   0.00018   2.95398
   D38       -1.00394   0.00000   0.00027   0.00014   0.00041  -1.00354
   D39       -2.03091   0.00000   0.00001  -0.00007  -0.00006  -2.03097
   D40       -0.10396   0.00000   0.00008  -0.00006   0.00002  -0.10394
   D41        2.22147   0.00000   0.00019   0.00006   0.00025   2.22173
   D42       -1.04451   0.00000  -0.00002  -0.00002  -0.00003  -1.04454
   D43        1.06405   0.00000   0.00000  -0.00001  -0.00001   1.06403
   D44        3.09454   0.00000   0.00000  -0.00002  -0.00002   3.09453
   D45       -3.13028   0.00000  -0.00001  -0.00002  -0.00003  -3.13032
   D46       -1.02173   0.00000   0.00001  -0.00002  -0.00001  -1.02174
   D47        1.00877   0.00000   0.00001  -0.00003  -0.00001   1.00875
   D48        1.06849   0.00000  -0.00002  -0.00002  -0.00004   1.06844
   D49       -3.10615   0.00000   0.00000  -0.00002  -0.00002  -3.10617
   D50       -1.07565   0.00000   0.00000  -0.00002  -0.00002  -1.07568
   D51        1.62338   0.00000  -0.00098  -0.00004  -0.00103   1.62236
   D52       -1.43825   0.00000  -0.00092  -0.00006  -0.00099  -1.43923
   D53       -0.49321   0.00000  -0.00098  -0.00005  -0.00103  -0.49425
   D54        2.72834   0.00000  -0.00092  -0.00007  -0.00099   2.72735
   D55       -2.51800   0.00000  -0.00100  -0.00004  -0.00105  -2.51905
   D56        0.70355   0.00000  -0.00094  -0.00006  -0.00101   0.70255
   D57       -3.07111   0.00000   0.00007  -0.00003   0.00005  -3.07106
   D58        0.04954   0.00000   0.00007  -0.00003   0.00005   0.04958
   D59        0.00153   0.00000   0.00002  -0.00001   0.00001   0.00154
   D60        3.12218   0.00000   0.00002  -0.00001   0.00001   3.12219
   D61        3.07941   0.00000  -0.00005   0.00003  -0.00002   3.07939
   D62       -0.06291   0.00000  -0.00008   0.00002  -0.00006  -0.06297
   D63       -0.00029   0.00000  -0.00001   0.00002   0.00001  -0.00028
   D64        3.14057   0.00000  -0.00004   0.00001  -0.00003   3.14054
   D65       -0.00222   0.00000  -0.00003   0.00000  -0.00003  -0.00225
   D66        3.08749   0.00000  -0.00019  -0.00001  -0.00020   3.08729
   D67       -3.12436   0.00000  -0.00003   0.00000  -0.00003  -3.12439
   D68       -0.03465   0.00000  -0.00019  -0.00001  -0.00020  -0.03485
   D69       -0.00110   0.00000  -0.00001  -0.00002  -0.00003  -0.00113
   D70        3.14118   0.00000  -0.00003   0.00000  -0.00004   3.14114
   D71        3.14122   0.00000   0.00002  -0.00001   0.00001   3.14123
   D72        0.00031   0.00000   0.00000   0.00001   0.00000   0.00032
   D73        0.00200   0.00000   0.00002   0.00002   0.00004   0.00204
   D74       -3.08625   0.00000   0.00019   0.00002   0.00021  -3.08604
   D75       -3.14029   0.00000   0.00005   0.00000   0.00004  -3.14025
   D76        0.05464   0.00000   0.00021   0.00000   0.00021   0.05486
   D77       -0.66849   0.00000   0.00002   0.00016   0.00018  -0.66831
   D78       -2.64375   0.00000   0.00007   0.00013   0.00020  -2.64355
   D79        1.20902   0.00000  -0.00010   0.00006  -0.00004   1.20898
   D80        2.41009   0.00000  -0.00018   0.00015  -0.00002   2.41006
   D81        0.43482   0.00000  -0.00013   0.00013   0.00000   0.43482
   D82       -1.99559   0.00000  -0.00030   0.00005  -0.00024  -1.99583
   D83       -1.06098   0.00000   0.00001  -0.00003  -0.00003  -1.06100
   D84        3.09429   0.00000  -0.00002  -0.00003  -0.00005   3.09424
   D85        1.06785   0.00000  -0.00002  -0.00003  -0.00005   1.06780
   D86        1.06512   0.00000   0.00001  -0.00004  -0.00003   1.06509
   D87       -1.06280   0.00000  -0.00001  -0.00004  -0.00005  -1.06285
   D88       -3.08923   0.00000  -0.00002  -0.00004  -0.00006  -3.08929
   D89       -3.13955   0.00000   0.00002  -0.00003  -0.00002  -3.13956
   D90        1.01572   0.00000  -0.00001  -0.00003  -0.00004   1.01568
   D91       -1.01072   0.00000  -0.00002  -0.00003  -0.00004  -1.01076
   D92        0.00969   0.00000   0.00038   0.00015   0.00053   0.01023
   D93       -3.13104   0.00000   0.00030   0.00016   0.00045  -3.13059
   D94        2.13970   0.00000   0.00041   0.00015   0.00056   2.14026
   D95       -1.00103   0.00000   0.00032   0.00015   0.00048  -1.00056
   D96       -2.12114   0.00000   0.00041   0.00015   0.00056  -2.12058
   D97        1.02131   0.00000   0.00032   0.00015   0.00048   1.02178
   D98        3.14132   0.00000  -0.00010   0.00001  -0.00009   3.14123
   D99        0.00167   0.00000  -0.00011   0.00005  -0.00006   0.00161
   D100      -0.00101   0.00000  -0.00002   0.00000  -0.00002  -0.00104
   D101      -3.14067   0.00000  -0.00003   0.00004   0.00001  -3.14066
   D102      -3.14145   0.00000   0.00009  -0.00002   0.00007  -3.14138
   D103       0.00480   0.00000   0.00010   0.00002   0.00011   0.00491
   D104       0.00081   0.00000   0.00002  -0.00001   0.00001   0.00081
   D105      -3.13613   0.00000   0.00003   0.00003   0.00005  -3.13608
   D106       0.00086   0.00000   0.00002   0.00001   0.00003   0.00089
   D107      -3.12572   0.00000   0.00003  -0.00001   0.00001  -3.12571
   D108       3.14066   0.00000   0.00003  -0.00003   0.00000   3.14066
   D109       0.01407   0.00000   0.00003  -0.00005  -0.00002   0.01406
   D110      -0.00029   0.00000  -0.00001   0.00002   0.00001  -0.00028
   D111      -3.13270   0.00000  -0.00003   0.00004   0.00001  -3.13269
   D112       3.13665   0.00000  -0.00002  -0.00002  -0.00003   3.13662
   D113       0.00424   0.00000  -0.00004   0.00000  -0.00003   0.00420
   D114      -0.00034   0.00000  -0.00001  -0.00002  -0.00002  -0.00036
   D115       3.12541   0.00000  -0.00001   0.00000  -0.00001   3.12540
   D116       3.13192   0.00000   0.00002  -0.00004  -0.00002   3.13189
   D117      -0.02552   0.00000   0.00001  -0.00002  -0.00001  -0.02553
   D118      -1.05253   0.00000  -0.00017   0.00001  -0.00016  -1.05269
   D119       0.93186   0.00000  -0.00004   0.00007   0.00003   0.93189
   D120      -3.07147   0.00000  -0.00006   0.00000  -0.00005  -3.07153
   D121       2.10755   0.00000  -0.00016  -0.00002  -0.00018   2.10737
   D122      -2.19124   0.00000  -0.00003   0.00004   0.00001  -2.19123
   D123       0.08861   0.00000  -0.00005  -0.00002  -0.00007   0.08854
   D124      -0.49765   0.00000  -0.00005  -0.00011  -0.00015  -0.49780
   D125      -2.47611   0.00000  -0.00010  -0.00010  -0.00019  -2.47630
   D126       1.58602   0.00000  -0.00018  -0.00008  -0.00026   1.58576
   D127       2.75026   0.00000   0.00007  -0.00006   0.00001   2.75027
   D128       0.77180   0.00000   0.00002  -0.00005  -0.00004   0.77176
   D129      -1.44926   0.00000  -0.00007  -0.00003  -0.00010  -1.44936
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.003672     0.001800     NO 
 RMS     Displacement     0.000640     0.001200     YES
 Predicted change in Energy=-4.235578D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.238364   -3.185007    1.624547
      3          6           0       -1.996599   -2.679749    0.945825
      4          6           0       -1.797014   -1.659457    0.033086
      5          7           0       -0.711864   -3.167356    1.228872
      6          6           0        0.213943   -2.459229    0.515559
      7          7           0       -0.413873   -1.517374   -0.228727
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.207552    4.315806    1.158935
     10          6           0       -1.199562    3.487625    0.412221
     11          6           0       -1.256340    2.196014   -0.077130
     12          7           0        0.111398    3.915562    0.146614
     13          6           0        0.803504    2.917645   -0.474690
     14          7           0       -0.004986    1.839433   -0.629344
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.707246   -0.009684    0.997900
     17          6           0        4.577717   -0.109695    0.007878
     18          6           0        3.207478    0.020242    0.154474
     19          7           0        4.772445   -0.379433   -1.355635
     20          6           0        3.563507   -0.407446   -1.994291
     21          7           0        2.575797   -0.166099   -1.101283
     22          1           0       -4.309280   -3.029711    3.520589
     23          1           0       -3.426739   -1.552835    3.089674
     24          1           0       -2.551834   -2.968022    3.715240
     25          1           0       -4.107946   -2.878214    1.033249
     26          1           0       -3.240786   -4.283373    1.634820
     27          1           0       -2.540130   -1.033183   -0.434730
     28          1           0       -0.504460   -3.932625    1.861546
     29          1           0        1.277339   -2.631323    0.550533
     30          1           0       -2.166043    3.172867    3.039495
     31          1           0       -2.808229    4.818731    3.196628
     32          1           0       -1.063771    4.567193    3.032621
     33          1           0       -3.211778    3.982579    0.874833
     34          1           0       -2.131122    5.367128    0.850657
     35          1           0       -2.087945    1.511154   -0.052789
     36          1           0        0.484654    4.829362    0.381583
     37          1           0        1.832521    2.988549   -0.787795
     38          1           0        4.688540    1.233699    2.495765
     39          1           0        4.573128   -0.518420    2.809220
     40          1           0        6.087118    0.343378    3.108622
     41          1           0        6.282230   -0.947009    0.986395
     42          1           0        6.400393    0.781775    0.677721
     43          1           0        2.648081    0.230801    1.051678
     44          1           0        5.671795   -0.534371   -1.799155
     45          1           0        3.431442   -0.602285   -3.046395
     46          8           0       -0.562780   -0.431915   -3.287018
     47          1           0       -0.913928   -1.312678   -3.530445
     48          1           0       -0.676744    0.208286   -4.017513
     49         42           0        0.492977   -0.042985   -1.429423
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554280   0.000000
     3  C    2.542334   1.502641   0.000000
     4  C    3.571423   2.633921   1.383446   0.000000
     5  N    3.289733   2.557357   1.403004   2.209347   0.000000
     6  C    4.420119   3.697976   2.262797   2.217288   1.366519
     7  N    4.584944   3.767410   2.288167   1.414855   2.221673
     8  C    6.996060   7.565949   7.108431   6.450640   7.638672
     9  C    7.318160   7.585615   7.001979   6.094246   7.631493
    10  C    7.036695   7.081699   6.241515   5.195492   6.722614
    11  C    6.159125   5.981597   5.036614   3.894756   5.546875
    12  N    7.992604   7.988947   6.969972   5.893705   7.212265
    13  C    7.817998   7.614844   6.417886   5.288704   6.498130
    14  N    6.729473   6.385903   5.183694   3.986528   5.387075
    15  C    9.117421   9.182395   7.946768   7.672186   6.971540
    16  C    9.691944   9.513113   8.153600   7.743807   7.157458
    17  C    8.902153   8.553495   7.120853   6.560457   6.230552
    18  C    7.687974   7.347354   5.915962   5.280253   5.164915
    19  N    9.555941   8.995877   7.510534   6.835554   6.673068
    20  C    8.888066   8.190011   6.687482   5.866258   6.023676
    21  N    7.689639   7.095662   5.604988   4.757982   5.024527
    22  H    1.095061   2.183106   3.478560   4.511291   4.267590
    23  H    1.096207   2.201379   2.812708   3.465559   3.666035
    24  H    1.097267   2.211199   2.839198   3.979993   3.099557
    25  H    2.179210   1.095412   2.122456   2.797517   3.413979
    26  H    2.184298   1.098417   2.143438   3.396316   2.793875
    27  H    3.955337   3.059167   2.216425   1.078561   3.265705
    28  H    3.378965   2.844176   2.152841   3.190809   1.014362
    29  H    5.301652   4.674574   3.298070   3.265566   2.168963
    30  H    5.947205   6.601099   6.218142   5.703160   6.752142
    31  H    7.490016   8.168003   7.870963   7.279936   8.487897
    32  H    7.579391   8.173624   7.598885   6.950253   7.949881
    33  H    6.988597   7.206737   6.772615   5.877300   7.582643
    34  H    8.412256   8.658169   8.048564   7.081874   8.659951
    35  H    5.363610   5.117699   4.309204   3.185088   5.042292
    36  H    8.839685   8.923896   7.928539   6.887106   8.130009
    37  H    8.597334   8.345422   7.056714   5.954102   6.959598
    38  H    8.976321   9.117006   7.899904   7.516486   7.080866
    39  H    8.241719   8.338678   7.162744   7.041846   6.119273
    40  H    9.932582  10.080506   8.897385   8.696540   7.879395
    41  H   10.034920   9.800897   8.458311   8.166429   7.342076
    42  H   10.642070  10.466016   9.086446   8.577450   8.153748
    43  H    6.983839   6.829799   5.482295   4.936545   4.782060
    44  H   10.499753   9.906490   8.422697   7.772132   7.540070
    45  H    9.387248   8.542509   7.051050   6.159348   6.482628
    46  O    7.304665   6.233918   5.002554   3.748771   5.281867
    47  H    7.178359   5.956724   4.803962   3.687663   5.111923
    48  H    8.112044   7.064642   5.892154   4.599002   6.238649
    49  Mo   6.489746   5.755166   4.335010   3.161641   4.275496
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354697   0.000000
     8  C    7.371609   6.635566   0.000000
     9  C    7.223480   6.258504   1.553859   0.000000
    10  C    6.113407   5.106675   2.544217   1.503167   0.000000
    11  C    4.917753   3.810772   3.519904   2.631763   1.382370
    12  N    6.386282   5.471159   3.356091   2.561741   1.404383
    13  C    5.498995   4.605637   4.457449   3.700006   2.263572
    14  N    4.453900   3.405266   4.568055   3.765854   2.286571
    15  C    6.026087   6.491678   8.270319   8.554985   7.461975
    16  C    6.034013   6.422292   8.989192   9.021077   7.763903
    17  C    4.982025   5.191677   8.352945   8.182289   6.817708
    18  C    3.903769   3.952883   7.184966   6.984509   5.613482
    19  N    5.348538   5.427958   9.164825   8.780016   7.331051
    20  C    4.661410   4.490958   8.649635   8.096732   6.606792
    21  N    3.667558   3.394911   7.413026   6.933720   5.467515
    22  H    5.460330   5.614154   7.627995   7.996955   7.861805
    23  H    4.549965   4.482232   5.937228   6.297230   6.126607
    24  H    4.259853   4.714884   7.265513   7.727055   7.376581
    25  H    4.372903   4.134084   7.566586   7.441856   7.026257
    26  H    4.063914   4.372070   8.641488   8.674094   8.127100
    27  H    3.243698   2.190400   6.127800   5.591248   4.790840
    28  H    2.121009   3.195448   8.328168   8.451675   7.592353
    29  H    1.077799   2.169867   7.902586   7.795974   6.602703
    30  H    6.614763   5.979108   1.096246   2.201032   2.817043
    31  H    8.324083   7.590271   1.095145   2.183104   3.480313
    32  H    7.572236   6.934026   1.097127   2.209554   2.837323
    33  H    7.304898   6.268620   2.177984   1.095548   2.123207
    34  H    8.177009   7.177073   2.184519   1.098251   2.143026
    35  H    4.624461   3.464888   3.854714   3.057557   2.216280
    36  H    7.294847   6.439012   3.488244   2.848857   2.153550
    37  H    5.830679   5.065786   5.357293   4.676917   3.298885
    38  H    6.130331   6.405144   7.365170   7.670892   6.640112
    39  H    5.294348   5.924289   8.134414   8.489452   7.424146
    40  H    7.005196   7.540767   9.014076   9.401224   8.381680
    41  H    6.271571   6.829321   9.943726   9.990164   8.716241
    42  H    6.985884   7.248583   9.336840   9.317599   8.071643
    43  H    3.667249   3.751148   6.369911   6.346333   5.081354
    44  H    6.233068   6.361438  10.114727   9.713836   8.263303
    45  H    5.146655   4.854182   9.283034   8.583162   7.080649
    46  O    4.378686   3.248621   7.719167   6.709144   5.427029
    47  H    4.353943   3.345639   8.401876   7.439327   6.218450
    48  H    5.334576   4.171559   7.937900   6.783119   5.536239
    49  Mo   3.114330   2.106625   6.448184   5.743823   4.326840
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208532   0.000000
    13  C    2.218505   1.364136   0.000000
    14  N    1.413498   2.219452   1.356509   0.000000
    15  C    7.212122   6.680193   5.915452   6.260671   0.000000
    16  C    7.383247   6.888089   5.897836   6.220672   1.543150
    17  C    6.273734   6.014145   4.862339   5.020589   2.542799
    18  C    4.971247   4.975871   3.817052   3.774090   3.057304
    19  N    6.679353   6.513762   5.234432   5.317397   3.874671
    20  C    5.803830   5.932026   4.580724   4.432346   4.781291
    21  N    4.616681   4.928536   3.611525   3.302321   4.442307
    22  H    7.040754   8.897355   8.801924   7.710866  10.151930
    23  H    5.365924   7.147263   7.112302   6.086622   8.869380
    24  H    6.536638   8.198269   7.965857   6.962289   8.525756
    25  H    5.925571   8.046389   7.745205   6.469520   9.953466
    26  H    6.989366   8.981894   8.524140   7.285986   9.651834
    27  H    3.493380   5.644345   5.175956   3.836242   8.383528
    28  H    6.471785   8.056942   7.354928   6.306399   7.135601
    29  H    5.487866   6.662152   5.662742   4.798346   5.255743
    30  H    3.390450   3.755942   4.607912   4.461905   7.961624
    31  H    4.472638   4.317699   5.489747   5.601111   9.259709
    32  H    3.915370   3.183502   4.302204   4.687397   7.636062
    33  H    2.814567   3.402689   4.367813   4.139944   9.346363
    34  H    3.417893   2.762537   4.045805   4.376698   9.084682
    35  H    1.077586   3.264667   3.242945   2.186069   7.823748
    36  H    3.189984   1.014673   2.118851   3.193962   6.885169
    37  H    3.267143   2.166734   1.077933   2.173019   5.408151
    38  H    6.548850   5.801822   5.172309   5.671191   1.097078
    39  H    7.048537   6.830572   6.066356   6.192118   1.097015
    40  H    8.216304   7.565925   6.883571   7.302349   1.094382
    41  H    8.236487   7.901202   6.861979   7.064273   2.172236
    42  H    7.822751   7.046571   6.100423   6.622382   2.172499
    43  H    4.514507   4.564139   3.598805   3.528781   2.926787
    44  H    7.643260   7.382813   6.113172   6.263326   4.335066
    45  H    6.214686   6.452049   5.090151   4.859338   5.835342
    46  O    4.205997   5.580761   4.582081   3.540252   8.171301
    47  H    4.934932   6.473527   5.493892   4.379311   8.708249
    48  H    4.451248   5.630720   4.699293   3.819893   8.746186
    49  Mo   3.146732   4.277802   3.126223   2.105134   6.119540
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505318   0.000000
    18  C    2.638390   1.384170   0.000000
    19  N    2.559237   1.403512   2.211174   0.000000
    20  C    3.702301   2.264058   2.219654   1.367551   0.000000
    21  N    3.773196   2.289345   1.417981   2.221592   1.353249
    22  H   10.761753   9.992214   8.782631  10.643273   9.963481
    23  H    9.496658   8.697783   7.423126   9.400227   8.719068
    24  H    9.184123   8.529071   7.401246   9.276833   8.749439
    25  H   10.225836   9.173703   7.917622   9.529535   8.609407
    26  H    9.936668   9.010855   7.892568   9.401885   8.630855
    27  H    8.433220   7.191139   5.872978   7.399271   6.330732
    28  H    7.397340   6.624153   5.684869   7.128896   6.621384
    29  H    5.166934   4.188744   3.303498   4.573866   4.080236
    30  H    8.734153   8.089760   6.865648   8.948666   8.425283
    31  H   10.033012   9.434495   8.274595  10.257223   9.739486
    32  H    8.422267   7.927720   6.870376   8.819712   8.451544
    33  H    9.772528   8.841637   7.577987   9.367495   8.567887
    34  H    9.506408   8.701401   7.587787   9.249320   8.594663
    35  H    8.011361   6.860165   5.505205   7.234409   6.276095
    36  H    7.146446   6.425504   5.531093   6.966679   6.522904
    37  H    5.214557   4.215247   3.404296   4.506540   3.998091
    38  H    2.197126   2.829588   3.024511   4.176424   4.911177
    39  H    2.196797   2.831006   3.033617   4.171937   4.909721
    40  H    2.173501   3.478244   4.138083   4.709608   5.742131
    41  H    1.099689   2.136342   3.328928   2.843712   4.070266
    42  H    1.099716   2.136717   3.323917   2.851869   4.074533
    43  H    3.069075   2.220124   1.078070   3.268098   3.243962
    44  H    2.846062   2.154698   3.193293   1.014665   2.121100
    45  H    4.678331   3.299269   3.268527   2.169475   1.078113
    46  O    7.606052   6.114317   5.124760   5.674295   4.324117
    47  H    8.126724   6.642670   5.686941   6.159187   4.819402
    48  H    8.121404   6.626782   5.703334   6.093001   4.738384
    49  Mo   5.751662   4.330749   3.143445   4.293308   3.143257
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.773042   0.000000
    23  H    7.451013   1.773621   0.000000
    24  H    7.572467   1.769269   1.777511   0.000000
    25  H    7.522248   2.500069   2.539598   3.102036   0.000000
    26  H    7.633534   2.503891   3.099519   2.555963   1.757363
    27  H    5.231523   4.770804   3.671177   4.578864   2.831458
    28  H    5.696759   4.247863   3.963763   2.925471   3.844864
    29  H    3.239108   6.339579   5.453322   4.979086   5.412510
    30  H    7.125994   6.580037   4.891230   6.189991   6.664203
    31  H    8.503429   7.997259   6.402409   7.808215   8.100150
    32  H    7.262208   8.275530   6.560610   7.711016   8.288461
    33  H    7.390033   7.574743   5.965947   7.537525   6.920888
    34  H    7.522084   9.076332   7.387672   8.823693   8.480969
    35  H    5.065866   6.190542   4.588624   5.871648   4.952417
    36  H    5.614837   9.726263   7.960225   9.007370   8.995742
    37  H    3.256154   9.617866   7.957308   8.659136   8.545424
    38  H    4.400213  10.009381   8.600887   8.459586   9.819621
    39  H    4.405167   9.257959   8.071341   7.588577   9.169720
    40  H    5.505655  10.937666   9.701003   9.271723  10.891518
    41  H    4.325028  11.087825   9.952632   9.464236  10.568231
    42  H    4.323293  11.717783  10.384625  10.170048  11.133154
    43  H    2.190433   8.070399   6.651182   6.660791   7.437084
    44  H    3.194973  11.582239  10.378884  10.196042  10.447940
    45  H    2.169297  10.437263   9.251461   9.333595   8.869370
    46  O    3.833896   8.193187   7.079613   7.708423   6.100598
    47  H    4.403822   8.012097   7.085046   7.610706   5.786187
    48  H    4.384470   8.972342   7.821517   8.567401   6.841771
    49  Mo   2.112102   7.515638   6.169769   6.655394   5.939004
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.916337   0.000000
    28  H    2.768015   4.221802   0.000000
    29  H    4.931369   4.254159   2.566505   0.000000
    30  H    7.663139   5.468184   7.391647   7.193083   0.000000
    31  H    9.245250   6.892281   9.147460   8.899269   1.773686
    32  H    9.220941   6.750287   8.598323   7.966191   1.777413
    33  H    8.300866   5.227230   8.423398   8.000065   2.536722
    34  H    9.745687   6.540908   9.494911   8.699592   3.099518
    35  H    6.144396   2.612278   5.983881   5.371149   3.511355
    36  H    9.924285   6.647188   8.940976   7.504579   4.103007
    37  H    9.191755   5.951392   7.770660   5.803647   5.538108
    38  H    9.698120   8.122822   7.352577   5.509866   7.144322
    39  H    8.752790   7.834963   6.191670   4.519762   7.687331
    40  H   10.516116   9.427602   7.955394   6.206983   8.724990
    41  H   10.111360   8.936501   7.465852   5.298662   9.620910
    42  H   10.932708   9.190461   8.444170   6.157199   9.202126
    43  H    7.442887   5.542978   5.284744   3.212761   5.981886
    44  H   10.260667   8.339436   7.943235   5.406430   9.929142
    45  H    8.943310   6.531932   7.118313   4.657794   9.089647
    46  O    6.799260   3.522354   6.226242   4.790640   7.455848
    47  H    6.396816   3.508006   6.008773   4.816104   8.053076
    48  H    7.661474   4.224900   7.193064   5.722662   7.797956
    49  Mo   6.427399   3.342102   5.191788   3.351857   6.114190
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770113   0.000000
    33  H    2.500547   3.100283   0.000000
    34  H    2.502558   2.557362   1.756525   0.000000
    35  H    4.692290   4.461845   2.869047   3.960633   0.000000
    36  H    4.332167   3.081292   3.824127   2.711366   4.221072
    37  H    6.384493   5.047396   5.403461   4.904347   4.253585
    38  H    8.339377   6.670044   8.520493   8.142444   7.245195
    39  H    9.117001   7.595262   9.198131   9.133598   7.528622
    40  H    9.958098   8.305516  10.232451   9.893226   8.842503
    41  H   10.989328   9.410484  10.698106  10.520040   8.785345
    42  H   10.365357   8.694176  10.133007   9.687214   8.550878
    43  H    7.444544   6.042043   6.960249   7.018764   5.028826
    44  H   11.203765   9.733441  10.318475  10.135813   8.212644
    45  H   10.358390   9.158869   8.973817   9.042290   6.625098
    46  O    8.639964   8.073407   6.620117   7.294446   4.069628
    47  H    9.297100   8.813012   7.261291   8.080558   4.631030
    48  H    8.822883   8.297846   6.678827   7.240714   4.405449
    49  Mo   7.478943   6.602048   5.936326   6.430705   3.312344
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563743   0.000000
    38  H    5.922096   4.692346   0.000000
    39  H    7.155964   5.722611   1.783675   0.000000
    40  H    7.677786   6.346699   1.767564   1.767626   0.000000
    41  H    8.206348   6.199700   3.094113   2.535233   2.491389
    42  H    7.174024   5.280440   2.537707   3.093977   2.489902
    43  H    5.126032   3.413792   2.693449   2.712212   4.008824
    44  H    7.773781   5.307904   4.747546   4.737556   5.002920
    45  H    7.066639   4.533422   5.972158   5.966465   6.769869
    46  O    6.498983   4.866535   7.986940   7.971772   9.258857
    47  H    7.415164   5.793589   8.613181   8.421994   9.789503
    48  H    6.485000   4.945438   8.500619   8.642542   9.825979
    49  Mo   5.198035   3.375836   5.885557   5.902522   7.213705
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760096   0.000000
    43  H    3.820803   3.810940   0.000000
    44  H    2.881352   2.897932   4.225587   0.000000
    45  H    4.950679   4.959772   4.254632   2.565035   0.000000
    46  O    8.085885   8.104195   5.438116   6.410473   4.005089
    47  H    8.504131   8.694521   6.005505   6.853822   4.429582
    48  H    8.648763   8.512343   6.062315   6.765840   4.298521
    49  Mo   6.337893   6.325967   3.297771   5.215201   3.400293
                   46         47         48         49
    46  O    0.000000
    47  H    0.978931   0.000000
    48  H    0.977992   1.614566   0.000000
    49  Mo   2.171761   2.829452   2.851244   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.627919   -2.501659    2.226659
      2          6           0       -4.196281   -3.092381    0.855338
      3          6           0       -2.809478   -2.671771    0.458101
      4          6           0       -2.357532   -1.693082   -0.408982
      5          7           0       -1.647667   -3.212878    1.028907
      6          6           0       -0.549693   -2.575240    0.523690
      7          7           0       -0.944980   -1.628344   -0.360810
      8          6           0       -2.861180    4.264279    2.013196
      9          6           0       -2.673205    4.328868    0.472102
     10          6           0       -1.573187    3.427745   -0.015183
     11          6           0       -1.592531    2.125187   -0.477695
     12          7           0       -0.214218    3.781283    0.007292
     13          6           0        0.541131    2.730481   -0.424137
     14          7           0       -0.272112    1.689152   -0.731357
     15          6           0        4.061689   -0.026682    3.448367
     16          6           0        4.830125   -0.386316    2.159382
     17          6           0        3.942427   -0.462649    0.946061
     18          6           0        2.582912   -0.260263    0.782702
     19          7           0        4.417193   -0.786247   -0.334457
     20          6           0        3.378825   -0.775260   -1.224327
     21          7           0        2.233758   -0.456144   -0.577589
     22          1           0       -5.647927   -2.822168    2.463336
     23          1           0       -4.611537   -1.405738    2.207694
     24          1           0       -3.975775   -2.841261    3.041137
     25          1           0       -4.895976   -2.762436    0.079779
     26          1           0       -4.261918   -4.188351    0.887902
     27          1           0       -2.943492   -1.046437   -1.042855
     28          1           0       -1.627441   -3.966333    1.707750
     29          1           0        0.468685   -2.798558    0.796978
     30          1           0       -3.110181    3.247528    2.338730
     31          1           0       -3.678754    4.927446    2.315066
     32          1           0       -1.957712    4.584567    2.546908
     33          1           0       -3.607198    4.036660   -0.020338
     34          1           0       -2.472515    5.364443    0.166388
     35          1           0       -2.445830    1.483527   -0.623795
     36          1           0        0.148343    4.682682    0.299851
     37          1           0        1.616138    2.740027   -0.502924
     38          1           0        3.577409    0.954427    3.367884
     39          1           0        3.298684   -0.778608    3.684739
     40          1           0        4.755128    0.016488    4.293915
     41          1           0        5.340559   -1.350845    2.295243
     42          1           0        5.619615    0.358917    1.984149
     43          1           0        1.852343    0.007040    1.529061
     44          1           0        5.382076   -0.999997   -0.564367
     45          1           0        3.470949   -0.997697   -2.275213
     46          8           0       -0.356577   -0.637664   -3.398223
     47          1           0       -0.693909   -1.507458   -3.694825
     48          1           0       -0.271221   -0.016891   -4.149104
     49         42           0        0.284373   -0.240832   -1.361496
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1885697      0.1489094      0.1179839
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   703 primitive gaussians,   274 cartesian basis functions
    89 alpha electrons       89 beta electrons
       nuclear repulsion energy      2052.9112795266 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51052.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   272 RedAO= T EigKep=  1.68D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Defaulting to unpruned grid for atomic number  42.
 Initial guess from the checkpoint file:  "crystal_high_Mo_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000089   -0.000027    0.000065 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  42.
 SCF Done:  E(RB3LYP) =  -1057.92587278     A.U. after    9 cycles
            NFock=  9  Conv=0.93D-08     -V/T= 2.0504
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102633 LenC2=   12990 LenP2D=   51052.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  42.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000678    0.000000202    0.000000104
      3        6           0.000001861   -0.000001027    0.000000286
      4        6          -0.000001718    0.000000430    0.000001178
      5        7          -0.000000511    0.000000131   -0.000001284
      6        6          -0.000001378   -0.000000782    0.000001275
      7        7           0.000002769    0.000000458   -0.000001441
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000882   -0.000001068    0.000000533
     10        6           0.000002288    0.000002218   -0.000000726
     11        6          -0.000001852   -0.000001689    0.000000921
     12        7          -0.000000984   -0.000000678   -0.000000368
     13        6          -0.000002120    0.000000386    0.000000999
     14        7           0.000004159    0.000003068   -0.000002516
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000317   -0.000000427    0.000000255
     17        6           0.000002192    0.000000016   -0.000001450
     18        6          -0.000000588   -0.000001979   -0.000003727
     19        7           0.000001011   -0.000000162    0.000000291
     20        6          -0.000000715    0.000001383   -0.000002189
     21        7          -0.000002989    0.000000862    0.000010371
     22        1          -0.000000071   -0.000000007    0.000000178
     23        1          -0.000000037   -0.000000056    0.000000209
     24        1           0.000000014   -0.000000106    0.000000097
     25        1           0.000000198   -0.000000102   -0.000000134
     26        1          -0.000000405   -0.000000114    0.000000068
     27        1           0.000000050   -0.000000225   -0.000000190
     28        1           0.000000023   -0.000000021    0.000000048
     29        1           0.000000037    0.000000634    0.000000173
     30        1           0.000000418    0.000000169    0.000000416
     31        1           0.000000036   -0.000000069   -0.000000346
     32        1           0.000000447   -0.000000017   -0.000000312
     33        1           0.000000451   -0.000000221   -0.000000235
     34        1           0.000000159    0.000000317   -0.000000020
     35        1           0.000000183   -0.000000021   -0.000000004
     36        1           0.000000221    0.000000136    0.000000211
     37        1          -0.000000030    0.000000188   -0.000000169
     38        1          -0.000000149    0.000000473    0.000000181
     39        1          -0.000000123    0.000000002   -0.000000270
     40        1          -0.000000244    0.000000258   -0.000000253
     41        1           0.000000252    0.000000272   -0.000000394
     42        1          -0.000000242    0.000000222    0.000000366
     43        1          -0.000000011    0.000000952   -0.000000402
     44        1           0.000000339   -0.000000318    0.000000391
     45        1           0.000000088   -0.000000643    0.000000432
     46        8           0.000002350    0.000007528    0.000000639
     47        1           0.000000307   -0.000000935    0.000000616
     48        1          -0.000001397   -0.000003586    0.000000076
     49       42          -0.000002815   -0.000005474   -0.000003501
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010371 RMS     0.000001589

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000004671 RMS     0.000000838
 Search for a local minimum.
 Step number  44 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
                                                     42   43   44
 DE= -4.51D-08 DEPred=-4.24D-09 R= 1.06D+01
 Trust test= 1.06D+01 RLast= 3.03D-03 DXMaxT set to 2.27D-01
 ITU=  0  0  0  0  0  0  1  0 -1 -1 -1  0  0  0  0  1  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00054   0.00091   0.00125   0.00152   0.00230
     Eigenvalues ---    0.00232   0.00237   0.00299   0.00405   0.00467
     Eigenvalues ---    0.00760   0.00970   0.01101   0.01329   0.01378
     Eigenvalues ---    0.01460   0.01478   0.01531   0.01658   0.01851
     Eigenvalues ---    0.01887   0.01920   0.01933   0.02041   0.02097
     Eigenvalues ---    0.02226   0.02394   0.02472   0.03616   0.03878
     Eigenvalues ---    0.03967   0.04027   0.04114   0.04279   0.04555
     Eigenvalues ---    0.04697   0.04893   0.05310   0.05330   0.05344
     Eigenvalues ---    0.05360   0.05368   0.05409   0.05552   0.05558
     Eigenvalues ---    0.05567   0.07786   0.09411   0.09426   0.09528
     Eigenvalues ---    0.11560   0.11747   0.12830   0.12877   0.12927
     Eigenvalues ---    0.14317   0.14483   0.15017   0.15701   0.15840
     Eigenvalues ---    0.15919   0.15977   0.15984   0.15989   0.15995
     Eigenvalues ---    0.15997   0.16000   0.16001   0.16002   0.16006
     Eigenvalues ---    0.16016   0.16025   0.16042   0.16054   0.16089
     Eigenvalues ---    0.16098   0.16238   0.17158   0.18139   0.20292
     Eigenvalues ---    0.21853   0.22778   0.22958   0.23061   0.23246
     Eigenvalues ---    0.23776   0.24026   0.24676   0.24981   0.25402
     Eigenvalues ---    0.26137   0.27364   0.27577   0.28094   0.32122
     Eigenvalues ---    0.32144   0.32720   0.33717   0.33763   0.33776
     Eigenvalues ---    0.33825   0.33838   0.33922   0.34012   0.34045
     Eigenvalues ---    0.34076   0.34094   0.34142   0.34219   0.34259
     Eigenvalues ---    0.34286   0.34374   0.35765   0.36079   0.36207
     Eigenvalues ---    0.36335   0.36397   0.36409   0.38520   0.39227
     Eigenvalues ---    0.40277   0.42756   0.42919   0.43064   0.45395
     Eigenvalues ---    0.45436   0.45543   0.45564   0.45580   0.45610
     Eigenvalues ---    0.49661   0.50087   0.50656   0.53069   0.54047
     Eigenvalues ---    0.54537   0.54811   0.586711000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41   40
 RFO step:  Lambda=-5.62272134D-10.
 DidBck=F Rises=F RFO-DIIS coefs:    1.12185    0.11741   -0.17670   -0.13395    0.07139
 Iteration  1 RMS(Cart)=  0.00026141 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00000   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00000   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93716   0.00000   0.00000   0.00000   0.00000   2.93716
    R2        2.06937   0.00000   0.00000   0.00000   0.00000   2.06937
    R3        2.07153   0.00000   0.00000   0.00000   0.00000   2.07153
    R4        2.07353   0.00000   0.00000   0.00000   0.00000   2.07353
    R5        2.83958   0.00000   0.00000   0.00000   0.00000   2.83958
    R6        2.07003   0.00000   0.00000   0.00000   0.00000   2.07003
    R7        2.07571   0.00000   0.00000   0.00000   0.00000   2.07571
    R8        2.61433   0.00000   0.00000   0.00000   0.00000   2.61433
    R9        2.65129   0.00000   0.00000  -0.00001   0.00000   2.65129
   R10        2.67369   0.00000   0.00000   0.00000   0.00000   2.67369
   R11        2.03818   0.00000   0.00000   0.00000   0.00000   2.03818
   R12        2.58235   0.00000   0.00000   0.00000   0.00000   2.58235
   R13        1.91687   0.00000   0.00000   0.00000   0.00000   1.91687
   R14        2.56001   0.00000   0.00000   0.00000   0.00000   2.56001
   R15        2.03674   0.00000   0.00000   0.00000   0.00000   2.03674
   R16        3.98094   0.00000   0.00000   0.00000   0.00000   3.98094
   R17        2.93637   0.00000   0.00000   0.00000   0.00000   2.93637
   R18        2.07161   0.00000   0.00000   0.00000   0.00000   2.07160
   R19        2.06952   0.00000   0.00000   0.00000   0.00000   2.06952
   R20        2.07327   0.00000   0.00000   0.00000   0.00000   2.07327
   R21        2.84057   0.00000   0.00000   0.00000   0.00000   2.84057
   R22        2.07029   0.00000   0.00000   0.00000   0.00000   2.07028
   R23        2.07539   0.00000   0.00000   0.00000   0.00000   2.07539
   R24        2.61230   0.00000   0.00000   0.00000   0.00000   2.61230
   R25        2.65390   0.00000   0.00000   0.00000   0.00000   2.65390
   R26        2.67112   0.00000   0.00000   0.00000   0.00000   2.67113
   R27        2.03634   0.00000   0.00000   0.00000   0.00000   2.03634
   R28        2.57784   0.00000   0.00000   0.00000   0.00000   2.57784
   R29        1.91745   0.00000   0.00000   0.00000   0.00000   1.91745
   R30        2.56343   0.00000   0.00000   0.00000   0.00000   2.56343
   R31        2.03700   0.00000   0.00000   0.00000   0.00000   2.03700
   R32        3.97813   0.00000   0.00000   0.00001   0.00002   3.97815
   R33        2.91613   0.00000   0.00000   0.00000   0.00000   2.91613
   R34        2.07318   0.00000   0.00000   0.00000   0.00000   2.07318
   R35        2.07306   0.00000   0.00000   0.00000   0.00000   2.07306
   R36        2.06808   0.00000   0.00000   0.00000   0.00000   2.06808
   R37        2.84464   0.00000   0.00000   0.00000   0.00000   2.84464
   R38        2.07811   0.00000   0.00000   0.00000   0.00000   2.07811
   R39        2.07816   0.00000   0.00000   0.00000   0.00000   2.07816
   R40        2.61570   0.00000   0.00000   0.00001   0.00000   2.61571
   R41        2.65225   0.00000   0.00000   0.00000   0.00000   2.65225
   R42        2.67960   0.00000   0.00000  -0.00001  -0.00001   2.67958
   R43        2.03726   0.00000   0.00000   0.00000   0.00000   2.03726
   R44        2.58430   0.00000   0.00000   0.00000   0.00000   2.58430
   R45        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   R46        2.55727   0.00000   0.00000   0.00001   0.00001   2.55728
   R47        2.03734   0.00000   0.00000   0.00000   0.00000   2.03734
   R48        3.99129   0.00000   0.00000  -0.00001   0.00000   3.99129
   R49        1.84991   0.00000   0.00000   0.00000   0.00000   1.84991
   R50        1.84814   0.00000   0.00000   0.00000   0.00000   1.84813
   R51        4.10403   0.00000  -0.00002  -0.00001  -0.00003   4.10400
    A1        1.91572   0.00000   0.00000   0.00000   0.00000   1.91572
    A2        1.93965   0.00000   0.00000   0.00000   0.00000   1.93965
    A3        1.95220   0.00000   0.00000  -0.00001   0.00000   1.95220
    A4        1.88627   0.00000   0.00000   0.00000   0.00000   1.88627
    A5        1.87820   0.00000   0.00000   0.00000   0.00000   1.87820
    A6        1.88954   0.00000   0.00000   0.00000   0.00000   1.88954
    A7        1.96401   0.00000   0.00001  -0.00002  -0.00001   1.96400
    A8        1.91007   0.00000   0.00000   0.00000   0.00000   1.91007
    A9        1.91395   0.00000   0.00000   0.00000   0.00000   1.91396
   A10        1.89445   0.00000  -0.00001   0.00001   0.00000   1.89444
   A11        1.92014   0.00000   0.00000   0.00001   0.00001   1.92014
   A12        1.85809   0.00000   0.00000   0.00000   0.00000   1.85809
   A13        2.29856   0.00000  -0.00001  -0.00001  -0.00001   2.29855
   A14        2.15165   0.00000   0.00001   0.00000   0.00001   2.15166
   A15        1.83104   0.00000   0.00000   0.00000   0.00000   1.83104
   A16        1.91472   0.00000   0.00000   0.00000   0.00000   1.91472
   A17        2.23318   0.00000   0.00000   0.00000   0.00000   2.23318
   A18        2.13527   0.00000   0.00000   0.00000   0.00000   2.13527
   A19        1.91238   0.00000   0.00000   0.00000   0.00000   1.91238
   A20        2.18372   0.00000   0.00000   0.00000   0.00000   2.18372
   A21        2.18707   0.00000   0.00000   0.00000   0.00000   2.18707
   A22        1.91038   0.00000   0.00000   0.00000   0.00000   1.91038
   A23        2.17579   0.00000   0.00000   0.00000   0.00000   2.17580
   A24        2.19701   0.00000   0.00000   0.00000  -0.00001   2.19701
   A25        1.85622   0.00000   0.00000   0.00000   0.00000   1.85622
   A26        2.21003   0.00000   0.00001   0.00000   0.00001   2.21003
   A27        2.21460   0.00000  -0.00001   0.00001   0.00000   2.21460
   A28        1.93965   0.00000   0.00000   0.00001   0.00001   1.93965
   A29        1.91614   0.00000   0.00000   0.00000   0.00000   1.91614
   A30        1.95057   0.00000   0.00000   0.00000   0.00000   1.95057
   A31        1.88622   0.00000   0.00000   0.00000   0.00000   1.88622
   A32        1.88952   0.00000   0.00000   0.00000   0.00000   1.88952
   A33        1.87958   0.00000   0.00000   0.00000   0.00000   1.87957
   A34        1.96613   0.00000  -0.00001   0.00001   0.00000   1.96614
   A35        1.90877   0.00000   0.00000   0.00000   0.00000   1.90878
   A36        1.91493   0.00000   0.00000   0.00000   0.00000   1.91493
   A37        1.89471   0.00000  -0.00001  -0.00001  -0.00001   1.89469
   A38        1.91910   0.00000   0.00001   0.00000   0.00001   1.91911
   A39        1.85685   0.00000   0.00000   0.00000   0.00000   1.85685
   A40        2.29574   0.00000  -0.00001  -0.00001  -0.00002   2.29572
   A41        2.15560   0.00000   0.00001   0.00001   0.00002   2.15561
   A42        1.82978   0.00000   0.00000   0.00000   0.00000   1.82978
   A43        1.91520   0.00000   0.00000   0.00000   0.00000   1.91520
   A44        2.23639   0.00000   0.00000   0.00000   0.00000   2.23639
   A45        2.13140   0.00000   0.00000   0.00000   0.00000   2.13140
   A46        1.91435   0.00000   0.00000   0.00000   0.00000   1.91435
   A47        2.18220   0.00000   0.00000   0.00000   0.00000   2.18220
   A48        2.18664   0.00000   0.00000   0.00000   0.00000   2.18664
   A49        1.90815   0.00000   0.00000   0.00000   0.00000   1.90816
   A50        2.17549   0.00000   0.00000   0.00000   0.00000   2.17549
   A51        2.19954   0.00000   0.00000   0.00000   0.00000   2.19954
   A52        1.85728   0.00000   0.00000   0.00000   0.00000   1.85728
   A53        2.19379   0.00000   0.00000  -0.00002  -0.00002   2.19377
   A54        2.23077   0.00000   0.00000   0.00002   0.00002   2.23079
   A55        1.94653   0.00000   0.00000   0.00000   0.00000   1.94653
   A56        1.94614   0.00000   0.00000   0.00000   0.00000   1.94613
   A57        1.91669   0.00000   0.00000   0.00000   0.00000   1.91669
   A58        1.89838   0.00000   0.00000   0.00000   0.00000   1.89838
   A59        1.87665   0.00000   0.00000   0.00000   0.00000   1.87665
   A60        1.87682   0.00000   0.00000   0.00000   0.00001   1.87683
   A61        1.97298   0.00000   0.00000   0.00000   0.00000   1.97298
   A62        1.90959   0.00000   0.00001   0.00000   0.00001   1.90960
   A63        1.90992   0.00000   0.00000   0.00000   0.00000   1.90992
   A64        1.90585   0.00000   0.00000   0.00000   0.00000   1.90586
   A65        1.90634   0.00000  -0.00001   0.00000   0.00000   1.90634
   A66        1.85546   0.00000   0.00000   0.00000   0.00000   1.85546
   A67        2.30086   0.00000   0.00001   0.00000   0.00000   2.30086
   A68        2.15029   0.00000  -0.00001   0.00000   0.00000   2.15029
   A69        1.83204   0.00000   0.00000   0.00000   0.00000   1.83204
   A70        1.91226   0.00000   0.00000   0.00000   0.00000   1.91226
   A71        2.23972   0.00000   0.00000   0.00000   0.00000   2.23972
   A72        2.13121   0.00000   0.00000   0.00000   0.00000   2.13120
   A73        1.91238   0.00000   0.00000   0.00000   0.00000   1.91238
   A74        2.18582   0.00000   0.00000   0.00000   0.00000   2.18581
   A75        2.18498   0.00000   0.00000   0.00000   0.00000   2.18498
   A76        1.91070   0.00000   0.00000   0.00000   0.00000   1.91070
   A77        2.17454   0.00000   0.00000   0.00000   0.00000   2.17454
   A78        2.19790   0.00000   0.00000   0.00000   0.00000   2.19790
   A79        1.85740   0.00000   0.00000   0.00000   0.00000   1.85740
   A80        2.17637   0.00000   0.00002   0.00004   0.00006   2.17642
   A81        2.24931   0.00000  -0.00002  -0.00003  -0.00006   2.24925
   A82        1.94059   0.00000   0.00000  -0.00001  -0.00001   1.94059
   A83        2.15100   0.00000   0.00000  -0.00003  -0.00003   2.15097
   A84        2.18744   0.00000   0.00000   0.00004   0.00004   2.18748
   A85        1.88324   0.00000   0.00000   0.00002   0.00002   1.88326
   A86        1.87042   0.00000  -0.00003   0.00000  -0.00002   1.87040
   A87        1.72431   0.00000   0.00001  -0.00002  -0.00001   1.72430
   A88        1.79912   0.00000   0.00005  -0.00001   0.00004   1.79916
   A89        1.95005   0.00000  -0.00005  -0.00001  -0.00006   1.94999
   A90        2.21660   0.00000   0.00002   0.00001   0.00003   2.21663
    D1        3.12529   0.00000  -0.00001   0.00001  -0.00001   3.12528
    D2        1.01754   0.00000  -0.00001   0.00001   0.00000   1.01754
    D3       -1.01463   0.00000  -0.00001   0.00000   0.00000  -1.01464
    D4        1.03971   0.00000  -0.00001   0.00001  -0.00001   1.03970
    D5       -1.06803   0.00000  -0.00001   0.00001   0.00000  -1.06803
    D6       -3.10021   0.00000  -0.00001   0.00000   0.00000  -3.10021
    D7       -1.07443   0.00000  -0.00002   0.00001  -0.00001  -1.07444
    D8        3.10101   0.00000  -0.00001   0.00001   0.00000   3.10101
    D9        1.06883   0.00000  -0.00001   0.00000   0.00000   1.06883
   D10       -1.74562   0.00000  -0.00010   0.00019   0.00009  -1.74553
   D11        1.31864   0.00000  -0.00008   0.00014   0.00006   1.31869
   D12        0.37106   0.00000  -0.00011   0.00019   0.00009   0.37115
   D13       -2.84787   0.00000  -0.00009   0.00014   0.00005  -2.84781
   D14        2.39777   0.00000  -0.00011   0.00020   0.00009   2.39786
   D15       -0.82116   0.00000  -0.00009   0.00015   0.00006  -0.82110
   D16        3.06585   0.00000   0.00001  -0.00004  -0.00003   3.06582
   D17       -0.07009   0.00000   0.00004  -0.00006  -0.00002  -0.07011
   D18       -0.00885   0.00000  -0.00001   0.00000  -0.00001  -0.00886
   D19        3.13839   0.00000   0.00003  -0.00002   0.00001   3.13840
   D20       -3.07746   0.00000  -0.00001   0.00004   0.00003  -3.07743
   D21        0.07086   0.00000  -0.00001   0.00003   0.00002   0.07088
   D22        0.00439   0.00000   0.00001   0.00000   0.00001   0.00440
   D23       -3.13047   0.00000   0.00001  -0.00001   0.00000  -3.13047
   D24        0.01015   0.00000   0.00001  -0.00001   0.00000   0.01015
   D25       -3.06173   0.00000   0.00002  -0.00002   0.00000  -3.06173
   D26       -3.13672   0.00000  -0.00002   0.00001  -0.00001  -3.13674
   D27        0.07459   0.00000  -0.00001   0.00000  -0.00001   0.07458
   D28        0.00186   0.00000   0.00000  -0.00001  -0.00001   0.00186
   D29        3.14064   0.00000   0.00002  -0.00002   0.00000   3.14064
   D30        3.13671   0.00000   0.00000   0.00001   0.00000   3.13671
   D31       -0.00770   0.00000   0.00002  -0.00001   0.00001  -0.00769
   D32       -0.00722   0.00000   0.00000   0.00001   0.00000  -0.00721
   D33        3.06442   0.00000  -0.00002   0.00002   0.00000   3.06442
   D34        3.13723   0.00000  -0.00002   0.00002   0.00000   3.13723
   D35       -0.07431   0.00000  -0.00004   0.00003   0.00000  -0.07432
   D36        1.02696   0.00000   0.00001  -0.00002  -0.00002   1.02694
   D37        2.95398   0.00000   0.00005  -0.00002   0.00003   2.95401
   D38       -1.00354   0.00000   0.00006  -0.00002   0.00005  -1.00349
   D39       -2.03097   0.00000   0.00002  -0.00004  -0.00001  -2.03098
   D40       -0.10394   0.00000   0.00007  -0.00004   0.00003  -0.10391
   D41        2.22173   0.00000   0.00008  -0.00003   0.00005   2.22177
   D42       -1.04454   0.00000   0.00006   0.00000   0.00006  -1.04448
   D43        1.06403   0.00000   0.00005   0.00000   0.00005   1.06408
   D44        3.09453   0.00000   0.00005   0.00000   0.00005   3.09458
   D45       -3.13032   0.00000   0.00005   0.00000   0.00005  -3.13026
   D46       -1.02174   0.00000   0.00004   0.00000   0.00004  -1.02170
   D47        1.00875   0.00000   0.00004   0.00000   0.00004   1.00879
   D48        1.06844   0.00000   0.00006   0.00000   0.00006   1.06850
   D49       -3.10617   0.00000   0.00005   0.00000   0.00005  -3.10612
   D50       -1.07568   0.00000   0.00005   0.00000   0.00005  -1.07563
   D51        1.62236   0.00000   0.00012   0.00006   0.00017   1.62253
   D52       -1.43923   0.00000   0.00012   0.00005   0.00017  -1.43906
   D53       -0.49425   0.00000   0.00012   0.00005   0.00018  -0.49407
   D54        2.72735   0.00000   0.00012   0.00005   0.00017   2.72752
   D55       -2.51905   0.00000   0.00012   0.00006   0.00018  -2.51887
   D56        0.70255   0.00000   0.00012   0.00005   0.00017   0.70272
   D57       -3.07106   0.00000   0.00002  -0.00001   0.00000  -3.07106
   D58        0.04958   0.00000   0.00001  -0.00001   0.00000   0.04959
   D59        0.00154   0.00000   0.00002  -0.00001   0.00001   0.00155
   D60        3.12219   0.00000   0.00001  -0.00001   0.00001   3.12220
   D61        3.07939   0.00000  -0.00002   0.00001  -0.00001   3.07938
   D62       -0.06297   0.00000  -0.00002   0.00001   0.00000  -0.06297
   D63       -0.00028   0.00000  -0.00002   0.00000  -0.00001  -0.00029
   D64        3.14054   0.00000  -0.00002   0.00001   0.00000   3.14054
   D65       -0.00225   0.00000  -0.00001   0.00001   0.00000  -0.00225
   D66        3.08729   0.00000  -0.00010   0.00003  -0.00007   3.08722
   D67       -3.12439   0.00000  -0.00001   0.00001   0.00000  -3.12439
   D68       -0.03485   0.00000  -0.00010   0.00002  -0.00007  -0.03492
   D69       -0.00113   0.00000   0.00001   0.00000   0.00001  -0.00112
   D70        3.14114   0.00000  -0.00001   0.00000   0.00000   3.14114
   D71        3.14123   0.00000   0.00001   0.00000   0.00000   3.14123
   D72        0.00032   0.00000  -0.00001  -0.00001  -0.00001   0.00030
   D73        0.00204   0.00000   0.00000  -0.00001  -0.00001   0.00203
   D74       -3.08604   0.00000   0.00009  -0.00002   0.00007  -3.08597
   D75       -3.14025   0.00000   0.00002  -0.00001   0.00001  -3.14024
   D76        0.05486   0.00000   0.00011  -0.00002   0.00008   0.05494
   D77       -0.66831   0.00000   0.00009   0.00014   0.00023  -0.66808
   D78       -2.64355   0.00000   0.00010   0.00013   0.00023  -2.64332
   D79        1.20898   0.00000   0.00007   0.00013   0.00020   1.20918
   D80        2.41006   0.00000  -0.00001   0.00015   0.00014   2.41020
   D81        0.43482   0.00000   0.00000   0.00015   0.00014   0.43497
   D82       -1.99583   0.00000  -0.00003   0.00014   0.00011  -1.99572
   D83       -1.06100   0.00000  -0.00001  -0.00001  -0.00001  -1.06102
   D84        3.09424   0.00000  -0.00001   0.00000  -0.00002   3.09422
   D85        1.06780   0.00000  -0.00002   0.00000  -0.00002   1.06778
   D86        1.06509   0.00000  -0.00001  -0.00001  -0.00002   1.06508
   D87       -1.06285   0.00000  -0.00001  -0.00001  -0.00002  -1.06287
   D88       -3.08929   0.00000  -0.00002  -0.00001  -0.00002  -3.08932
   D89       -3.13956   0.00000   0.00000  -0.00001  -0.00001  -3.13957
   D90        1.01568   0.00000  -0.00001   0.00000  -0.00001   1.01567
   D91       -1.01076   0.00000  -0.00001   0.00000  -0.00002  -1.01078
   D92        0.01023   0.00000   0.00016   0.00006   0.00021   0.01044
   D93       -3.13059   0.00000   0.00013   0.00007   0.00020  -3.13039
   D94        2.14026   0.00000   0.00017   0.00005   0.00022   2.14048
   D95       -1.00056   0.00000   0.00014   0.00006   0.00021  -1.00035
   D96       -2.12058   0.00000   0.00017   0.00005   0.00022  -2.12036
   D97        1.02178   0.00000   0.00014   0.00007   0.00021   1.02199
   D98        3.14123   0.00000  -0.00003   0.00002  -0.00002   3.14121
   D99        0.00161   0.00000  -0.00002   0.00004   0.00002   0.00162
   D100      -0.00104   0.00000  -0.00001   0.00001  -0.00001  -0.00104
   D101      -3.14066   0.00000   0.00000   0.00003   0.00003  -3.14063
   D102      -3.14138   0.00000   0.00003  -0.00001   0.00002  -3.14136
   D103       0.00491   0.00000   0.00004   0.00000   0.00004   0.00495
   D104       0.00081   0.00000   0.00001   0.00000   0.00001   0.00082
   D105      -3.13608   0.00000   0.00002   0.00001   0.00003  -3.13605
   D106       0.00089   0.00000   0.00001  -0.00001   0.00000   0.00089
   D107      -3.12571   0.00000   0.00000   0.00000   0.00000  -3.12571
   D108       3.14066   0.00000   0.00000  -0.00003  -0.00003   3.14063
   D109       0.01406   0.00000  -0.00001  -0.00001  -0.00003   0.01403
   D110      -0.00028   0.00000  -0.00001   0.00000  -0.00001  -0.00029
   D111      -3.13269   0.00000   0.00000   0.00002   0.00002  -3.13267
   D112       3.13662   0.00000  -0.00002  -0.00001  -0.00003   3.13658
   D113       0.00420   0.00000  -0.00001   0.00001   0.00000   0.00420
   D114      -0.00036   0.00000   0.00000   0.00001   0.00000  -0.00036
   D115       3.12540   0.00000   0.00001  -0.00001   0.00000   3.12540
   D116       3.13189   0.00000   0.00000  -0.00002  -0.00002   3.13187
   D117      -0.02553   0.00000   0.00001  -0.00003  -0.00003  -0.02555
   D118      -1.05269   0.00000  -0.00001   0.00000  -0.00001  -1.05270
   D119       0.93189   0.00000   0.00000   0.00002   0.00002   0.93191
   D120      -3.07153   0.00000  -0.00001   0.00001   0.00001  -3.07152
   D121       2.10737   0.00000  -0.00002   0.00002  -0.00001   2.10736
   D122      -2.19123   0.00000  -0.00002   0.00004   0.00002  -2.19121
   D123       0.08854   0.00000  -0.00002   0.00003   0.00001   0.08855
   D124      -0.49780   0.00000  -0.00003   0.00001  -0.00002  -0.49782
   D125      -2.47630   0.00000  -0.00002   0.00000  -0.00001  -2.47632
   D126       1.58576   0.00000  -0.00006   0.00001  -0.00004   1.58572
   D127       2.75027   0.00000  -0.00004   0.00001  -0.00003   2.75024
   D128       0.77176   0.00000  -0.00002   0.00000  -0.00002   0.77174
   D129      -1.44936   0.00000  -0.00006   0.00001  -0.00005  -1.44941
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001382     0.001800     YES
 RMS     Displacement     0.000261     0.001200     YES
 Predicted change in Energy=-1.863601D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -2.6481         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 3.0758         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -2.046          -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 4.2085         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 2.7006         -DE/DX =    0.0                 !
 ! X15   R(15,-1)                5.2266         -DE/DX =    0.0                 !
 ! Y15   R(15,-2)                0.2795         -DE/DX =    0.0                 !
 ! Z15   R(15,-3)                2.4355         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5543         -DE/DX =    0.0                 !
 ! R2    R(1,22)                 1.0951         -DE/DX =    0.0                 !
 ! R3    R(1,23)                 1.0962         -DE/DX =    0.0                 !
 ! R4    R(1,24)                 1.0973         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5026         -DE/DX =    0.0                 !
 ! R6    R(2,25)                 1.0954         -DE/DX =    0.0                 !
 ! R7    R(2,26)                 1.0984         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3834         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.403          -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4149         -DE/DX =    0.0                 !
 ! R11   R(4,27)                 1.0786         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3665         -DE/DX =    0.0                 !
 ! R13   R(5,28)                 1.0144         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3547         -DE/DX =    0.0                 !
 ! R15   R(6,29)                 1.0778         -DE/DX =    0.0                 !
 ! R16   R(7,49)                 2.1066         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5539         -DE/DX =    0.0                 !
 ! R18   R(8,30)                 1.0962         -DE/DX =    0.0                 !
 ! R19   R(8,31)                 1.0951         -DE/DX =    0.0                 !
 ! R20   R(8,32)                 1.0971         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5032         -DE/DX =    0.0                 !
 ! R22   R(9,33)                 1.0955         -DE/DX =    0.0                 !
 ! R23   R(9,34)                 1.0983         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.3824         -DE/DX =    0.0                 !
 ! R25   R(10,12)                1.4044         -DE/DX =    0.0                 !
 ! R26   R(11,14)                1.4135         -DE/DX =    0.0                 !
 ! R27   R(11,35)                1.0776         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3641         -DE/DX =    0.0                 !
 ! R29   R(12,36)                1.0147         -DE/DX =    0.0                 !
 ! R30   R(13,14)                1.3565         -DE/DX =    0.0                 !
 ! R31   R(13,37)                1.0779         -DE/DX =    0.0                 !
 ! R32   R(14,49)                2.1051         -DE/DX =    0.0                 !
 ! R33   R(15,16)                1.5431         -DE/DX =    0.0                 !
 ! R34   R(15,38)                1.0971         -DE/DX =    0.0                 !
 ! R35   R(15,39)                1.097          -DE/DX =    0.0                 !
 ! R36   R(15,40)                1.0944         -DE/DX =    0.0                 !
 ! R37   R(16,17)                1.5053         -DE/DX =    0.0                 !
 ! R38   R(16,41)                1.0997         -DE/DX =    0.0                 !
 ! R39   R(16,42)                1.0997         -DE/DX =    0.0                 !
 ! R40   R(17,18)                1.3842         -DE/DX =    0.0                 !
 ! R41   R(17,19)                1.4035         -DE/DX =    0.0                 !
 ! R42   R(18,21)                1.418          -DE/DX =    0.0                 !
 ! R43   R(18,43)                1.0781         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3676         -DE/DX =    0.0                 !
 ! R45   R(19,44)                1.0147         -DE/DX =    0.0                 !
 ! R46   R(20,21)                1.3532         -DE/DX =    0.0                 !
 ! R47   R(20,45)                1.0781         -DE/DX =    0.0                 !
 ! R48   R(21,49)                2.1121         -DE/DX =    0.0                 !
 ! R49   R(46,47)                0.9789         -DE/DX =    0.0                 !
 ! R50   R(46,48)                0.978          -DE/DX =    0.0                 !
 ! R51   R(46,49)                2.1718         -DE/DX =    0.0                 !
 ! A1    A(2,1,22)             109.7628         -DE/DX =    0.0                 !
 ! A2    A(2,1,23)             111.1338         -DE/DX =    0.0                 !
 ! A3    A(2,1,24)             111.8527         -DE/DX =    0.0                 !
 ! A4    A(22,1,23)            108.0754         -DE/DX =    0.0                 !
 ! A5    A(22,1,24)            107.613          -DE/DX =    0.0                 !
 ! A6    A(23,1,24)            108.2629         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.5293         -DE/DX =    0.0                 !
 ! A8    A(1,2,25)             109.4389         -DE/DX =    0.0                 !
 ! A9    A(1,2,26)             109.6615         -DE/DX =    0.0                 !
 ! A10   A(3,2,25)             108.5438         -DE/DX =    0.0                 !
 ! A11   A(3,2,26)             110.0157         -DE/DX =    0.0                 !
 ! A12   A(25,2,26)            106.4606         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              131.6981         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              123.2807         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.9106         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.7051         -DE/DX =    0.0                 !
 ! A17   A(3,4,27)             127.952          -DE/DX =    0.0                 !
 ! A18   A(7,4,27)             122.342          -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              109.5711         -DE/DX =    0.0                 !
 ! A20   A(3,5,28)             125.118          -DE/DX =    0.0                 !
 ! A21   A(6,5,28)             125.3097         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              109.4565         -DE/DX =    0.0                 !
 ! A23   A(5,6,29)             124.6637         -DE/DX =    0.0                 !
 ! A24   A(7,6,29)             125.8795         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              106.3535         -DE/DX =    0.0                 !
 ! A26   A(4,7,49)             126.6253         -DE/DX =    0.0                 !
 ! A27   A(6,7,49)             126.8871         -DE/DX =    0.0                 !
 ! A28   A(9,8,30)             111.1336         -DE/DX =    0.0                 !
 ! A29   A(9,8,31)             109.7868         -DE/DX =    0.0                 !
 ! A30   A(9,8,32)             111.7595         -DE/DX =    0.0                 !
 ! A31   A(30,8,31)            108.0723         -DE/DX =    0.0                 !
 ! A32   A(30,8,32)            108.2614         -DE/DX =    0.0                 !
 ! A33   A(31,8,32)            107.6918         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             112.6511         -DE/DX =    0.0                 !
 ! A35   A(8,9,33)             109.3647         -DE/DX =    0.0                 !
 ! A36   A(8,9,34)             109.7172         -DE/DX =    0.0                 !
 ! A37   A(10,9,33)            108.5588         -DE/DX =    0.0                 !
 ! A38   A(10,9,34)            109.9565         -DE/DX =    0.0                 !
 ! A39   A(33,9,34)            106.3896         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            131.5361         -DE/DX =    0.0                 !
 ! A41   A(9,10,12)            123.5067         -DE/DX =    0.0                 !
 ! A42   A(11,10,12)           104.8388         -DE/DX =    0.0                 !
 ! A43   A(10,11,14)           109.7331         -DE/DX =    0.0                 !
 ! A44   A(10,11,35)           128.1356         -DE/DX =    0.0                 !
 ! A45   A(14,11,35)           122.1203         -DE/DX =    0.0                 !
 ! A46   A(10,12,13)           109.6842         -DE/DX =    0.0                 !
 ! A47   A(10,12,36)           125.0306         -DE/DX =    0.0                 !
 ! A48   A(13,12,36)           125.2852         -DE/DX =    0.0                 !
 ! A49   A(12,13,14)           109.3291         -DE/DX =    0.0                 !
 ! A50   A(12,13,37)           124.6465         -DE/DX =    0.0                 !
 ! A51   A(14,13,37)           126.0244         -DE/DX =    0.0                 !
 ! A52   A(11,14,13)           106.4146         -DE/DX =    0.0                 !
 ! A53   A(11,14,49)           125.695          -DE/DX =    0.0                 !
 ! A54   A(13,14,49)           127.8138         -DE/DX =    0.0                 !
 ! A55   A(16,15,38)           111.5279         -DE/DX =    0.0                 !
 ! A56   A(16,15,39)           111.5054         -DE/DX =    0.0                 !
 ! A57   A(16,15,40)           109.8181         -DE/DX =    0.0                 !
 ! A58   A(38,15,39)           108.7692         -DE/DX =    0.0                 !
 ! A59   A(38,15,40)           107.5241         -DE/DX =    0.0                 !
 ! A60   A(39,15,40)           107.5341         -DE/DX =    0.0                 !
 ! A61   A(15,16,17)           113.0435         -DE/DX =    0.0                 !
 ! A62   A(15,16,41)           109.4114         -DE/DX =    0.0                 !
 ! A63   A(15,16,42)           109.4303         -DE/DX =    0.0                 !
 ! A64   A(17,16,41)           109.1974         -DE/DX =    0.0                 !
 ! A65   A(17,16,42)           109.2252         -DE/DX =    0.0                 !
 ! A66   A(41,16,42)           106.3099         -DE/DX =    0.0                 !
 ! A67   A(16,17,18)           131.8295         -DE/DX =    0.0                 !
 ! A68   A(16,17,19)           123.2025         -DE/DX =    0.0                 !
 ! A69   A(18,17,19)           104.968          -DE/DX =    0.0                 !
 ! A70   A(17,18,21)           109.5644         -DE/DX =    0.0                 !
 ! A71   A(17,18,43)           128.3264         -DE/DX =    0.0                 !
 ! A72   A(21,18,43)           122.1091         -DE/DX =    0.0                 !
 ! A73   A(17,19,20)           109.5715         -DE/DX =    0.0                 !
 ! A74   A(17,19,44)           125.2381         -DE/DX =    0.0                 !
 ! A75   A(20,19,44)           125.1899         -DE/DX =    0.0                 !
 ! A76   A(19,20,21)           109.475          -DE/DX =    0.0                 !
 ! A77   A(19,20,45)           124.5922         -DE/DX =    0.0                 !
 ! A78   A(21,20,45)           125.9305         -DE/DX =    0.0                 !
 ! A79   A(18,21,20)           106.421          -DE/DX =    0.0                 !
 ! A80   A(18,21,49)           124.6966         -DE/DX =    0.0                 !
 ! A81   A(20,21,49)           128.8758         -DE/DX =    0.0                 !
 ! A82   A(47,46,48)           111.1878         -DE/DX =    0.0                 !
 ! A83   A(47,46,49)           123.2435         -DE/DX =    0.0                 !
 ! A84   A(48,46,49)           125.3311         -DE/DX =    0.0                 !
 ! A85   A(7,49,14)            107.902          -DE/DX =    0.0                 !
 ! A86   A(7,49,21)            107.1672         -DE/DX =    0.0                 !
 ! A87   A(7,49,46)             98.7954         -DE/DX =    0.0                 !
 ! A88   A(14,49,21)           103.0819         -DE/DX =    0.0                 !
 ! A89   A(14,49,46)           111.7296         -DE/DX =    0.0                 !
 ! A90   A(21,49,46)           127.0017         -DE/DX =    0.0                 !
 ! D1    D(22,1,2,3)           179.0657         -DE/DX =    0.0                 !
 ! D2    D(22,1,2,25)           58.3009         -DE/DX =    0.0                 !
 ! D3    D(22,1,2,26)          -58.1342         -DE/DX =    0.0                 !
 ! D4    D(23,1,2,3)            59.571          -DE/DX =    0.0                 !
 ! D5    D(23,1,2,25)          -61.1937         -DE/DX =    0.0                 !
 ! D6    D(23,1,2,26)         -177.6289         -DE/DX =    0.0                 !
 ! D7    D(24,1,2,3)           -61.5606         -DE/DX =    0.0                 !
 ! D8    D(24,1,2,25)          177.6747         -DE/DX =    0.0                 !
 ! D9    D(24,1,2,26)           61.2395         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)           -100.0166         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)             75.5523         -DE/DX =    0.0                 !
 ! D12   D(25,2,3,4)            21.2604         -DE/DX =    0.0                 !
 ! D13   D(25,2,3,5)          -163.1707         -DE/DX =    0.0                 !
 ! D14   D(26,2,3,4)           137.3823         -DE/DX =    0.0                 !
 ! D15   D(26,2,3,5)           -47.0488         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            175.6604         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,27)            -4.0158         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)             -0.5071         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,27)           179.8167         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -176.3258         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,28)             4.0599         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.2518         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,28)          -179.3626         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)              0.5813         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,49)          -175.4242         -DE/DX =    0.0                 !
 ! D26   D(27,4,7,6)          -179.7209         -DE/DX =    0.0                 !
 ! D27   D(27,4,7,49)            4.2736         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)              0.1068         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,29)           179.9454         -DE/DX =    0.0                 !
 ! D30   D(28,5,6,7)           179.7203         -DE/DX =    0.0                 !
 ! D31   D(28,5,6,29)           -0.4411         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)             -0.4136         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,49)           175.5782         -DE/DX =    0.0                 !
 ! D34   D(29,6,7,4)           179.7503         -DE/DX =    0.0                 !
 ! D35   D(29,6,7,49)           -4.2579         -DE/DX =    0.0                 !
 ! D36   D(4,7,49,14)           58.8402         -DE/DX =    0.0                 !
 ! D37   D(4,7,49,21)          169.2506         -DE/DX =    0.0                 !
 ! D38   D(4,7,49,46)          -57.4983         -DE/DX =    0.0                 !
 ! D39   D(6,7,49,14)         -116.3658         -DE/DX =    0.0                 !
 ! D40   D(6,7,49,21)           -5.9554         -DE/DX =    0.0                 !
 ! D41   D(6,7,49,46)          127.2956         -DE/DX =    0.0                 !
 ! D42   D(30,8,9,10)          -59.8477         -DE/DX =    0.0                 !
 ! D43   D(30,8,9,33)           60.9646         -DE/DX =    0.0                 !
 ! D44   D(30,8,9,34)          177.3033         -DE/DX =    0.0                 !
 ! D45   D(31,8,9,10)         -179.3538         -DE/DX =    0.0                 !
 ! D46   D(31,8,9,33)          -58.5415         -DE/DX =    0.0                 !
 ! D47   D(31,8,9,34)           57.7972         -DE/DX =    0.0                 !
 ! D48   D(32,8,9,10)           61.2173         -DE/DX =    0.0                 !
 ! D49   D(32,8,9,33)         -177.9704         -DE/DX =    0.0                 !
 ! D50   D(32,8,9,34)          -61.6317         -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)           92.9542         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,12)          -82.4621         -DE/DX =    0.0                 !
 ! D53   D(33,9,10,11)         -28.3182         -DE/DX =    0.0                 !
 ! D54   D(33,9,10,12)         156.2656         -DE/DX =    0.0                 !
 ! D55   D(34,9,10,11)        -144.3309         -DE/DX =    0.0                 !
 ! D56   D(34,9,10,12)          40.2529         -DE/DX =    0.0                 !
 ! D57   D(9,10,11,14)        -175.9588         -DE/DX =    0.0                 !
 ! D58   D(9,10,11,35)           2.841          -DE/DX =    0.0                 !
 ! D59   D(12,10,11,14)          0.0883         -DE/DX =    0.0                 !
 ! D60   D(12,10,11,35)        178.8882         -DE/DX =    0.0                 !
 ! D61   D(9,10,12,13)         176.436          -DE/DX =    0.0                 !
 ! D62   D(9,10,12,36)          -3.6081         -DE/DX =    0.0                 !
 ! D63   D(11,10,12,13)         -0.016          -DE/DX =    0.0                 !
 ! D64   D(11,10,12,36)        179.9399         -DE/DX =    0.0                 !
 ! D65   D(10,11,14,13)         -0.1288         -DE/DX =    0.0                 !
 ! D66   D(10,11,14,49)        176.8888         -DE/DX =    0.0                 !
 ! D67   D(35,11,14,13)       -179.0142         -DE/DX =    0.0                 !
 ! D68   D(35,11,14,49)         -1.9966         -DE/DX =    0.0                 !
 ! D69   D(10,12,13,14)         -0.065          -DE/DX =    0.0                 !
 ! D70   D(10,12,13,37)        179.974          -DE/DX =    0.0                 !
 ! D71   D(36,12,13,14)        179.9791         -DE/DX =    0.0                 !
 ! D72   D(36,12,13,37)          0.0182         -DE/DX =    0.0                 !
 ! D73   D(12,13,14,11)          0.1168         -DE/DX =    0.0                 !
 ! D74   D(12,13,14,49)       -176.8172         -DE/DX =    0.0                 !
 ! D75   D(37,13,14,11)       -179.9229         -DE/DX =    0.0                 !
 ! D76   D(37,13,14,49)          3.1431         -DE/DX =    0.0                 !
 ! D77   D(11,14,49,7)         -38.2915         -DE/DX =    0.0                 !
 ! D78   D(11,14,49,21)       -151.4643         -DE/DX =    0.0                 !
 ! D79   D(11,14,49,46)         69.2695         -DE/DX =    0.0                 !
 ! D80   D(13,14,49,7)         138.0864         -DE/DX =    0.0                 !
 ! D81   D(13,14,49,21)         24.9136         -DE/DX =    0.0                 !
 ! D82   D(13,14,49,46)       -114.3526         -DE/DX =    0.0                 !
 ! D83   D(38,15,16,17)        -60.791          -DE/DX =    0.0                 !
 ! D84   D(38,15,16,41)        177.287          -DE/DX =    0.0                 !
 ! D85   D(38,15,16,42)         61.1804         -DE/DX =    0.0                 !
 ! D86   D(39,15,16,17)         61.0253         -DE/DX =    0.0                 !
 ! D87   D(39,15,16,41)        -60.8967         -DE/DX =    0.0                 !
 ! D88   D(39,15,16,42)       -177.0033         -DE/DX =    0.0                 !
 ! D89   D(40,15,16,17)       -179.8837         -DE/DX =    0.0                 !
 ! D90   D(40,15,16,41)         58.1943         -DE/DX =    0.0                 !
 ! D91   D(40,15,16,42)        -57.9124         -DE/DX =    0.0                 !
 ! D92   D(15,16,17,18)          0.5859         -DE/DX =    0.0                 !
 ! D93   D(15,16,17,19)       -179.3697         -DE/DX =    0.0                 !
 ! D94   D(41,16,17,18)        122.628          -DE/DX =    0.0                 !
 ! D95   D(41,16,17,19)        -57.3276         -DE/DX =    0.0                 !
 ! D96   D(42,16,17,18)       -121.5005         -DE/DX =    0.0                 !
 ! D97   D(42,16,17,19)         58.5439         -DE/DX =    0.0                 !
 ! D98   D(16,17,18,21)        179.9792         -DE/DX =    0.0                 !
 ! D99   D(16,17,18,43)          0.0921         -DE/DX =    0.0                 !
 ! D100  D(19,17,18,21)         -0.0593         -DE/DX =    0.0                 !
 ! D101  D(19,17,18,43)       -179.9464         -DE/DX =    0.0                 !
 ! D102  D(16,17,19,20)       -179.9876         -DE/DX =    0.0                 !
 ! D103  D(16,17,19,44)          0.2815         -DE/DX =    0.0                 !
 ! D104  D(18,17,19,20)          0.0466         -DE/DX =    0.0                 !
 ! D105  D(18,17,19,44)       -179.6842         -DE/DX =    0.0                 !
 ! D106  D(17,18,21,20)          0.0511         -DE/DX =    0.0                 !
 ! D107  D(17,18,21,49)       -179.09           -DE/DX =    0.0                 !
 ! D108  D(43,18,21,20)        179.9465         -DE/DX =    0.0                 !
 ! D109  D(43,18,21,49)          0.8053         -DE/DX =    0.0                 !
 ! D110  D(17,19,20,21)         -0.0161         -DE/DX =    0.0                 !
 ! D111  D(17,19,20,45)       -179.4901         -DE/DX =    0.0                 !
 ! D112  D(44,19,20,21)        179.7149         -DE/DX =    0.0                 !
 ! D113  D(44,19,20,45)          0.2409         -DE/DX =    0.0                 !
 ! D114  D(19,20,21,18)         -0.0208         -DE/DX =    0.0                 !
 ! D115  D(19,20,21,49)        179.0721         -DE/DX =    0.0                 !
 ! D116  D(45,20,21,18)        179.4444         -DE/DX =    0.0                 !
 ! D117  D(45,20,21,49)         -1.4627         -DE/DX =    0.0                 !
 ! D118  D(18,21,49,7)         -60.3149         -DE/DX =    0.0                 !
 ! D119  D(18,21,49,14)         53.3934         -DE/DX =    0.0                 !
 ! D120  D(18,21,49,46)       -175.9855         -DE/DX =    0.0                 !
 ! D121  D(20,21,49,7)         120.7434         -DE/DX =    0.0                 !
 ! D122  D(20,21,49,14)       -125.5483         -DE/DX =    0.0                 !
 ! D123  D(20,21,49,46)          5.0727         -DE/DX =    0.0                 !
 ! D124  D(47,46,49,7)         -28.5219         -DE/DX =    0.0                 !
 ! D125  D(47,46,49,14)       -141.8818         -DE/DX =    0.0                 !
 ! D126  D(47,46,49,21)         90.8574         -DE/DX =    0.0                 !
 ! D127  D(48,46,49,7)         157.5788         -DE/DX =    0.0                 !
 ! D128  D(48,46,49,14)         44.2189         -DE/DX =    0.0                 !
 ! D129  D(48,46,49,21)        -83.0419         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648129    3.075850
      2          6           0       -3.238364   -3.185007    1.624547
      3          6           0       -1.996599   -2.679749    0.945825
      4          6           0       -1.797014   -1.659457    0.033086
      5          7           0       -0.711864   -3.167356    1.228872
      6          6           0        0.213943   -2.459229    0.515559
      7          7           0       -0.413873   -1.517374   -0.228727
      8          6           0       -2.046022    4.208498    2.700645
      9          6           0       -2.207552    4.315806    1.158935
     10          6           0       -1.199562    3.487625    0.412221
     11          6           0       -1.256340    2.196014   -0.077130
     12          7           0        0.111398    3.915562    0.146614
     13          6           0        0.803504    2.917645   -0.474690
     14          7           0       -0.004986    1.839433   -0.629344
     15          6           0        5.226606    0.279534    2.435484
     16          6           0        5.707246   -0.009684    0.997900
     17          6           0        4.577717   -0.109695    0.007878
     18          6           0        3.207478    0.020242    0.154474
     19          7           0        4.772445   -0.379433   -1.355635
     20          6           0        3.563507   -0.407446   -1.994291
     21          7           0        2.575797   -0.166099   -1.101283
     22          1           0       -4.309280   -3.029711    3.520589
     23          1           0       -3.426739   -1.552835    3.089674
     24          1           0       -2.551834   -2.968022    3.715240
     25          1           0       -4.107946   -2.878214    1.033249
     26          1           0       -3.240786   -4.283373    1.634820
     27          1           0       -2.540130   -1.033183   -0.434730
     28          1           0       -0.504460   -3.932625    1.861546
     29          1           0        1.277339   -2.631323    0.550533
     30          1           0       -2.166043    3.172867    3.039495
     31          1           0       -2.808229    4.818731    3.196628
     32          1           0       -1.063771    4.567193    3.032621
     33          1           0       -3.211778    3.982579    0.874833
     34          1           0       -2.131122    5.367128    0.850657
     35          1           0       -2.087945    1.511154   -0.052789
     36          1           0        0.484654    4.829362    0.381583
     37          1           0        1.832521    2.988549   -0.787795
     38          1           0        4.688540    1.233699    2.495765
     39          1           0        4.573128   -0.518420    2.809220
     40          1           0        6.087118    0.343378    3.108622
     41          1           0        6.282230   -0.947009    0.986395
     42          1           0        6.400393    0.781775    0.677721
     43          1           0        2.648081    0.230801    1.051678
     44          1           0        5.671795   -0.534371   -1.799155
     45          1           0        3.431442   -0.602285   -3.046395
     46          8           0       -0.562780   -0.431915   -3.287018
     47          1           0       -0.913928   -1.312678   -3.530445
     48          1           0       -0.676744    0.208286   -4.017513
     49         42           0        0.492977   -0.042985   -1.429423
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554280   0.000000
     3  C    2.542334   1.502641   0.000000
     4  C    3.571423   2.633921   1.383446   0.000000
     5  N    3.289733   2.557357   1.403004   2.209347   0.000000
     6  C    4.420119   3.697976   2.262797   2.217288   1.366519
     7  N    4.584944   3.767410   2.288167   1.414855   2.221673
     8  C    6.996060   7.565949   7.108431   6.450640   7.638672
     9  C    7.318160   7.585615   7.001979   6.094246   7.631493
    10  C    7.036695   7.081699   6.241515   5.195492   6.722614
    11  C    6.159125   5.981597   5.036614   3.894756   5.546875
    12  N    7.992604   7.988947   6.969972   5.893705   7.212265
    13  C    7.817998   7.614844   6.417886   5.288704   6.498130
    14  N    6.729473   6.385903   5.183694   3.986528   5.387075
    15  C    9.117421   9.182395   7.946768   7.672186   6.971540
    16  C    9.691944   9.513113   8.153600   7.743807   7.157458
    17  C    8.902153   8.553495   7.120853   6.560457   6.230552
    18  C    7.687974   7.347354   5.915962   5.280253   5.164915
    19  N    9.555941   8.995877   7.510534   6.835554   6.673068
    20  C    8.888066   8.190011   6.687482   5.866258   6.023676
    21  N    7.689639   7.095662   5.604988   4.757982   5.024527
    22  H    1.095061   2.183106   3.478560   4.511291   4.267590
    23  H    1.096207   2.201379   2.812708   3.465559   3.666035
    24  H    1.097267   2.211199   2.839198   3.979993   3.099557
    25  H    2.179210   1.095412   2.122456   2.797517   3.413979
    26  H    2.184298   1.098417   2.143438   3.396316   2.793875
    27  H    3.955337   3.059167   2.216425   1.078561   3.265705
    28  H    3.378965   2.844176   2.152841   3.190809   1.014362
    29  H    5.301652   4.674574   3.298070   3.265566   2.168963
    30  H    5.947205   6.601099   6.218142   5.703160   6.752142
    31  H    7.490016   8.168003   7.870963   7.279936   8.487897
    32  H    7.579391   8.173624   7.598885   6.950253   7.949881
    33  H    6.988597   7.206737   6.772615   5.877300   7.582643
    34  H    8.412256   8.658169   8.048564   7.081874   8.659951
    35  H    5.363610   5.117699   4.309204   3.185088   5.042292
    36  H    8.839685   8.923896   7.928539   6.887106   8.130009
    37  H    8.597334   8.345422   7.056714   5.954102   6.959598
    38  H    8.976321   9.117006   7.899904   7.516486   7.080866
    39  H    8.241719   8.338678   7.162744   7.041846   6.119273
    40  H    9.932582  10.080506   8.897385   8.696540   7.879395
    41  H   10.034920   9.800897   8.458311   8.166429   7.342076
    42  H   10.642070  10.466016   9.086446   8.577450   8.153748
    43  H    6.983839   6.829799   5.482295   4.936545   4.782060
    44  H   10.499753   9.906490   8.422697   7.772132   7.540070
    45  H    9.387248   8.542509   7.051050   6.159348   6.482628
    46  O    7.304665   6.233918   5.002554   3.748771   5.281867
    47  H    7.178359   5.956724   4.803962   3.687663   5.111923
    48  H    8.112044   7.064642   5.892154   4.599002   6.238649
    49  Mo   6.489746   5.755166   4.335010   3.161641   4.275496
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354697   0.000000
     8  C    7.371609   6.635566   0.000000
     9  C    7.223480   6.258504   1.553859   0.000000
    10  C    6.113407   5.106675   2.544217   1.503167   0.000000
    11  C    4.917753   3.810772   3.519904   2.631763   1.382370
    12  N    6.386282   5.471159   3.356091   2.561741   1.404383
    13  C    5.498995   4.605637   4.457449   3.700006   2.263572
    14  N    4.453900   3.405266   4.568055   3.765854   2.286571
    15  C    6.026087   6.491678   8.270319   8.554985   7.461975
    16  C    6.034013   6.422292   8.989192   9.021077   7.763903
    17  C    4.982025   5.191677   8.352945   8.182289   6.817708
    18  C    3.903769   3.952883   7.184966   6.984509   5.613482
    19  N    5.348538   5.427958   9.164825   8.780016   7.331051
    20  C    4.661410   4.490958   8.649635   8.096732   6.606792
    21  N    3.667558   3.394911   7.413026   6.933720   5.467515
    22  H    5.460330   5.614154   7.627995   7.996955   7.861805
    23  H    4.549965   4.482232   5.937228   6.297230   6.126607
    24  H    4.259853   4.714884   7.265513   7.727055   7.376581
    25  H    4.372903   4.134084   7.566586   7.441856   7.026257
    26  H    4.063914   4.372070   8.641488   8.674094   8.127100
    27  H    3.243698   2.190400   6.127800   5.591248   4.790840
    28  H    2.121009   3.195448   8.328168   8.451675   7.592353
    29  H    1.077799   2.169867   7.902586   7.795974   6.602703
    30  H    6.614763   5.979108   1.096246   2.201032   2.817043
    31  H    8.324083   7.590271   1.095145   2.183104   3.480313
    32  H    7.572236   6.934026   1.097127   2.209554   2.837323
    33  H    7.304898   6.268620   2.177984   1.095548   2.123207
    34  H    8.177009   7.177073   2.184519   1.098251   2.143026
    35  H    4.624461   3.464888   3.854714   3.057557   2.216280
    36  H    7.294847   6.439012   3.488244   2.848857   2.153550
    37  H    5.830679   5.065786   5.357293   4.676917   3.298885
    38  H    6.130331   6.405144   7.365170   7.670892   6.640112
    39  H    5.294348   5.924289   8.134414   8.489452   7.424146
    40  H    7.005196   7.540767   9.014076   9.401224   8.381680
    41  H    6.271571   6.829321   9.943726   9.990164   8.716241
    42  H    6.985884   7.248583   9.336840   9.317599   8.071643
    43  H    3.667249   3.751148   6.369911   6.346333   5.081354
    44  H    6.233068   6.361438  10.114727   9.713836   8.263303
    45  H    5.146655   4.854182   9.283034   8.583162   7.080649
    46  O    4.378686   3.248621   7.719167   6.709144   5.427029
    47  H    4.353943   3.345639   8.401876   7.439327   6.218450
    48  H    5.334576   4.171559   7.937900   6.783119   5.536239
    49  Mo   3.114330   2.106625   6.448184   5.743823   4.326840
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208532   0.000000
    13  C    2.218505   1.364136   0.000000
    14  N    1.413498   2.219452   1.356509   0.000000
    15  C    7.212122   6.680193   5.915452   6.260671   0.000000
    16  C    7.383247   6.888089   5.897836   6.220672   1.543150
    17  C    6.273734   6.014145   4.862339   5.020589   2.542799
    18  C    4.971247   4.975871   3.817052   3.774090   3.057304
    19  N    6.679353   6.513762   5.234432   5.317397   3.874671
    20  C    5.803830   5.932026   4.580724   4.432346   4.781291
    21  N    4.616681   4.928536   3.611525   3.302321   4.442307
    22  H    7.040754   8.897355   8.801924   7.710866  10.151930
    23  H    5.365924   7.147263   7.112302   6.086622   8.869380
    24  H    6.536638   8.198269   7.965857   6.962289   8.525756
    25  H    5.925571   8.046389   7.745205   6.469520   9.953466
    26  H    6.989366   8.981894   8.524140   7.285986   9.651834
    27  H    3.493380   5.644345   5.175956   3.836242   8.383528
    28  H    6.471785   8.056942   7.354928   6.306399   7.135601
    29  H    5.487866   6.662152   5.662742   4.798346   5.255743
    30  H    3.390450   3.755942   4.607912   4.461905   7.961624
    31  H    4.472638   4.317699   5.489747   5.601111   9.259709
    32  H    3.915370   3.183502   4.302204   4.687397   7.636062
    33  H    2.814567   3.402689   4.367813   4.139944   9.346363
    34  H    3.417893   2.762537   4.045805   4.376698   9.084682
    35  H    1.077586   3.264667   3.242945   2.186069   7.823748
    36  H    3.189984   1.014673   2.118851   3.193962   6.885169
    37  H    3.267143   2.166734   1.077933   2.173019   5.408151
    38  H    6.548850   5.801822   5.172309   5.671191   1.097078
    39  H    7.048537   6.830572   6.066356   6.192118   1.097015
    40  H    8.216304   7.565925   6.883571   7.302349   1.094382
    41  H    8.236487   7.901202   6.861979   7.064273   2.172236
    42  H    7.822751   7.046571   6.100423   6.622382   2.172499
    43  H    4.514507   4.564139   3.598805   3.528781   2.926787
    44  H    7.643260   7.382813   6.113172   6.263326   4.335066
    45  H    6.214686   6.452049   5.090151   4.859338   5.835342
    46  O    4.205997   5.580761   4.582081   3.540252   8.171301
    47  H    4.934932   6.473527   5.493892   4.379311   8.708249
    48  H    4.451248   5.630720   4.699293   3.819893   8.746186
    49  Mo   3.146732   4.277802   3.126223   2.105134   6.119540
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505318   0.000000
    18  C    2.638390   1.384170   0.000000
    19  N    2.559237   1.403512   2.211174   0.000000
    20  C    3.702301   2.264058   2.219654   1.367551   0.000000
    21  N    3.773196   2.289345   1.417981   2.221592   1.353249
    22  H   10.761753   9.992214   8.782631  10.643273   9.963481
    23  H    9.496658   8.697783   7.423126   9.400227   8.719068
    24  H    9.184123   8.529071   7.401246   9.276833   8.749439
    25  H   10.225836   9.173703   7.917622   9.529535   8.609407
    26  H    9.936668   9.010855   7.892568   9.401885   8.630855
    27  H    8.433220   7.191139   5.872978   7.399271   6.330732
    28  H    7.397340   6.624153   5.684869   7.128896   6.621384
    29  H    5.166934   4.188744   3.303498   4.573866   4.080236
    30  H    8.734153   8.089760   6.865648   8.948666   8.425283
    31  H   10.033012   9.434495   8.274595  10.257223   9.739486
    32  H    8.422267   7.927720   6.870376   8.819712   8.451544
    33  H    9.772528   8.841637   7.577987   9.367495   8.567887
    34  H    9.506408   8.701401   7.587787   9.249320   8.594663
    35  H    8.011361   6.860165   5.505205   7.234409   6.276095
    36  H    7.146446   6.425504   5.531093   6.966679   6.522904
    37  H    5.214557   4.215247   3.404296   4.506540   3.998091
    38  H    2.197126   2.829588   3.024511   4.176424   4.911177
    39  H    2.196797   2.831006   3.033617   4.171937   4.909721
    40  H    2.173501   3.478244   4.138083   4.709608   5.742131
    41  H    1.099689   2.136342   3.328928   2.843712   4.070266
    42  H    1.099716   2.136717   3.323917   2.851869   4.074533
    43  H    3.069075   2.220124   1.078070   3.268098   3.243962
    44  H    2.846062   2.154698   3.193293   1.014665   2.121100
    45  H    4.678331   3.299269   3.268527   2.169475   1.078113
    46  O    7.606052   6.114317   5.124760   5.674295   4.324117
    47  H    8.126724   6.642670   5.686941   6.159187   4.819402
    48  H    8.121404   6.626782   5.703334   6.093001   4.738384
    49  Mo   5.751662   4.330749   3.143445   4.293308   3.143257
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.773042   0.000000
    23  H    7.451013   1.773621   0.000000
    24  H    7.572467   1.769269   1.777511   0.000000
    25  H    7.522248   2.500069   2.539598   3.102036   0.000000
    26  H    7.633534   2.503891   3.099519   2.555963   1.757363
    27  H    5.231523   4.770804   3.671177   4.578864   2.831458
    28  H    5.696759   4.247863   3.963763   2.925471   3.844864
    29  H    3.239108   6.339579   5.453322   4.979086   5.412510
    30  H    7.125994   6.580037   4.891230   6.189991   6.664203
    31  H    8.503429   7.997259   6.402409   7.808215   8.100150
    32  H    7.262208   8.275530   6.560610   7.711016   8.288461
    33  H    7.390033   7.574743   5.965947   7.537525   6.920888
    34  H    7.522084   9.076332   7.387672   8.823693   8.480969
    35  H    5.065866   6.190542   4.588624   5.871648   4.952417
    36  H    5.614837   9.726263   7.960225   9.007370   8.995742
    37  H    3.256154   9.617866   7.957308   8.659136   8.545424
    38  H    4.400213  10.009381   8.600887   8.459586   9.819621
    39  H    4.405167   9.257959   8.071341   7.588577   9.169720
    40  H    5.505655  10.937666   9.701003   9.271723  10.891518
    41  H    4.325028  11.087825   9.952632   9.464236  10.568231
    42  H    4.323293  11.717783  10.384625  10.170048  11.133154
    43  H    2.190433   8.070399   6.651182   6.660791   7.437084
    44  H    3.194973  11.582239  10.378884  10.196042  10.447940
    45  H    2.169297  10.437263   9.251461   9.333595   8.869370
    46  O    3.833896   8.193187   7.079613   7.708423   6.100598
    47  H    4.403822   8.012097   7.085046   7.610706   5.786187
    48  H    4.384470   8.972342   7.821517   8.567401   6.841771
    49  Mo   2.112102   7.515638   6.169769   6.655394   5.939004
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.916337   0.000000
    28  H    2.768015   4.221802   0.000000
    29  H    4.931369   4.254159   2.566505   0.000000
    30  H    7.663139   5.468184   7.391647   7.193083   0.000000
    31  H    9.245250   6.892281   9.147460   8.899269   1.773686
    32  H    9.220941   6.750287   8.598323   7.966191   1.777413
    33  H    8.300866   5.227230   8.423398   8.000065   2.536722
    34  H    9.745687   6.540908   9.494911   8.699592   3.099518
    35  H    6.144396   2.612278   5.983881   5.371149   3.511355
    36  H    9.924285   6.647188   8.940976   7.504579   4.103007
    37  H    9.191755   5.951392   7.770660   5.803647   5.538108
    38  H    9.698120   8.122822   7.352577   5.509866   7.144322
    39  H    8.752790   7.834963   6.191670   4.519762   7.687331
    40  H   10.516116   9.427602   7.955394   6.206983   8.724990
    41  H   10.111360   8.936501   7.465852   5.298662   9.620910
    42  H   10.932708   9.190461   8.444170   6.157199   9.202126
    43  H    7.442887   5.542978   5.284744   3.212761   5.981886
    44  H   10.260667   8.339436   7.943235   5.406430   9.929142
    45  H    8.943310   6.531932   7.118313   4.657794   9.089647
    46  O    6.799260   3.522354   6.226242   4.790640   7.455848
    47  H    6.396816   3.508006   6.008773   4.816104   8.053076
    48  H    7.661474   4.224900   7.193064   5.722662   7.797956
    49  Mo   6.427399   3.342102   5.191788   3.351857   6.114190
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770113   0.000000
    33  H    2.500547   3.100283   0.000000
    34  H    2.502558   2.557362   1.756525   0.000000
    35  H    4.692290   4.461845   2.869047   3.960633   0.000000
    36  H    4.332167   3.081292   3.824127   2.711366   4.221072
    37  H    6.384493   5.047396   5.403461   4.904347   4.253585
    38  H    8.339377   6.670044   8.520493   8.142444   7.245195
    39  H    9.117001   7.595262   9.198131   9.133598   7.528622
    40  H    9.958098   8.305516  10.232451   9.893226   8.842503
    41  H   10.989328   9.410484  10.698106  10.520040   8.785345
    42  H   10.365357   8.694176  10.133007   9.687214   8.550878
    43  H    7.444544   6.042043   6.960249   7.018764   5.028826
    44  H   11.203765   9.733441  10.318475  10.135813   8.212644
    45  H   10.358390   9.158869   8.973817   9.042290   6.625098
    46  O    8.639964   8.073407   6.620117   7.294446   4.069628
    47  H    9.297100   8.813012   7.261291   8.080558   4.631030
    48  H    8.822883   8.297846   6.678827   7.240714   4.405449
    49  Mo   7.478943   6.602048   5.936326   6.430705   3.312344
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563743   0.000000
    38  H    5.922096   4.692346   0.000000
    39  H    7.155964   5.722611   1.783675   0.000000
    40  H    7.677786   6.346699   1.767564   1.767626   0.000000
    41  H    8.206348   6.199700   3.094113   2.535233   2.491389
    42  H    7.174024   5.280440   2.537707   3.093977   2.489902
    43  H    5.126032   3.413792   2.693449   2.712212   4.008824
    44  H    7.773781   5.307904   4.747546   4.737556   5.002920
    45  H    7.066639   4.533422   5.972158   5.966465   6.769869
    46  O    6.498983   4.866535   7.986940   7.971772   9.258857
    47  H    7.415164   5.793589   8.613181   8.421994   9.789503
    48  H    6.485000   4.945438   8.500619   8.642542   9.825979
    49  Mo   5.198035   3.375836   5.885557   5.902522   7.213705
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760096   0.000000
    43  H    3.820803   3.810940   0.000000
    44  H    2.881352   2.897932   4.225587   0.000000
    45  H    4.950679   4.959772   4.254632   2.565035   0.000000
    46  O    8.085885   8.104195   5.438116   6.410473   4.005089
    47  H    8.504131   8.694521   6.005505   6.853822   4.429582
    48  H    8.648763   8.512343   6.062315   6.765840   4.298521
    49  Mo   6.337893   6.325967   3.297771   5.215201   3.400293
                   46         47         48         49
    46  O    0.000000
    47  H    0.978931   0.000000
    48  H    0.977992   1.614566   0.000000
    49  Mo   2.171761   2.829452   2.851244   0.000000
 Stoichiometry    C15H26MoN6O(2+)
 Framework group  C1[X(C15H26MoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.627919   -2.501659    2.226659
      2          6           0       -4.196281   -3.092381    0.855338
      3          6           0       -2.809478   -2.671771    0.458101
      4          6           0       -2.357532   -1.693082   -0.408982
      5          7           0       -1.647667   -3.212878    1.028907
      6          6           0       -0.549693   -2.575240    0.523690
      7          7           0       -0.944980   -1.628344   -0.360810
      8          6           0       -2.861180    4.264279    2.013196
      9          6           0       -2.673205    4.328868    0.472102
     10          6           0       -1.573187    3.427745   -0.015183
     11          6           0       -1.592531    2.125187   -0.477695
     12          7           0       -0.214218    3.781283    0.007292
     13          6           0        0.541131    2.730481   -0.424137
     14          7           0       -0.272112    1.689152   -0.731357
     15          6           0        4.061689   -0.026682    3.448367
     16          6           0        4.830125   -0.386316    2.159382
     17          6           0        3.942427   -0.462649    0.946061
     18          6           0        2.582912   -0.260263    0.782702
     19          7           0        4.417193   -0.786247   -0.334457
     20          6           0        3.378825   -0.775260   -1.224327
     21          7           0        2.233758   -0.456144   -0.577589
     22          1           0       -5.647927   -2.822168    2.463336
     23          1           0       -4.611537   -1.405738    2.207694
     24          1           0       -3.975775   -2.841261    3.041137
     25          1           0       -4.895976   -2.762436    0.079779
     26          1           0       -4.261918   -4.188351    0.887902
     27          1           0       -2.943492   -1.046437   -1.042855
     28          1           0       -1.627441   -3.966333    1.707750
     29          1           0        0.468685   -2.798558    0.796978
     30          1           0       -3.110181    3.247528    2.338730
     31          1           0       -3.678754    4.927446    2.315066
     32          1           0       -1.957712    4.584567    2.546908
     33          1           0       -3.607198    4.036660   -0.020338
     34          1           0       -2.472515    5.364443    0.166388
     35          1           0       -2.445830    1.483527   -0.623795
     36          1           0        0.148343    4.682682    0.299851
     37          1           0        1.616138    2.740027   -0.502924
     38          1           0        3.577409    0.954427    3.367884
     39          1           0        3.298684   -0.778608    3.684739
     40          1           0        4.755128    0.016488    4.293915
     41          1           0        5.340559   -1.350845    2.295243
     42          1           0        5.619615    0.358917    1.984149
     43          1           0        1.852343    0.007040    1.529061
     44          1           0        5.382076   -0.999997   -0.564367
     45          1           0        3.470949   -0.997697   -2.275213
     46          8           0       -0.356577   -0.637664   -3.398223
     47          1           0       -0.693909   -1.507458   -3.694825
     48          1           0       -0.271221   -0.016891   -4.149104
     49         42           0        0.284373   -0.240832   -1.361496
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1885697      0.1489094      0.1179839

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.45144 -14.61751 -14.61628 -14.61458 -14.59749
 Alpha  occ. eigenvalues --  -14.59581 -14.59536 -10.49362 -10.49356 -10.49108
 Alpha  occ. eigenvalues --  -10.46260 -10.45906 -10.45866 -10.43852 -10.43652
 Alpha  occ. eigenvalues --  -10.43622 -10.39439 -10.38973 -10.38960 -10.35761
 Alpha  occ. eigenvalues --  -10.35360 -10.35289  -2.66959  -1.69964  -1.69357
 Alpha  occ. eigenvalues --   -1.68805  -1.31352  -1.25866  -1.25822  -1.25647
 Alpha  occ. eigenvalues --   -1.11923  -1.11752  -1.11627  -1.00997  -1.00713
 Alpha  occ. eigenvalues --   -1.00624  -0.94062  -0.93771  -0.93725  -0.85740
 Alpha  occ. eigenvalues --   -0.85642  -0.85536  -0.84864  -0.84203  -0.83664
 Alpha  occ. eigenvalues --   -0.83452  -0.81949  -0.81800  -0.81068  -0.76379
 Alpha  occ. eigenvalues --   -0.76133  -0.75996  -0.72151  -0.69121  -0.68809
 Alpha  occ. eigenvalues --   -0.68725  -0.67817  -0.67391  -0.67162  -0.66277
 Alpha  occ. eigenvalues --   -0.66107  -0.65560  -0.64575  -0.64150  -0.64037
 Alpha  occ. eigenvalues --   -0.63278  -0.62609  -0.62505  -0.62221  -0.59855
 Alpha  occ. eigenvalues --   -0.59667  -0.59480  -0.57136  -0.56815  -0.56002
 Alpha  occ. eigenvalues --   -0.55101  -0.54478  -0.54214  -0.54159  -0.53865
 Alpha  occ. eigenvalues --   -0.53603  -0.53085  -0.52977  -0.52631  -0.46291
 Alpha  occ. eigenvalues --   -0.45908  -0.45699  -0.38684  -0.38576
 Alpha virt. eigenvalues --   -0.28344  -0.26233  -0.25201  -0.24053  -0.22186
 Alpha virt. eigenvalues --   -0.21714  -0.21436  -0.18437  -0.18229  -0.17780
 Alpha virt. eigenvalues --   -0.17606  -0.16718  -0.16448  -0.11874  -0.11774
 Alpha virt. eigenvalues --   -0.11694  -0.10495  -0.09571  -0.09203  -0.08481
 Alpha virt. eigenvalues --   -0.08028  -0.07380  -0.06905  -0.06640  -0.05118
 Alpha virt. eigenvalues --   -0.04982  -0.04143  -0.03937  -0.03621  -0.03317
 Alpha virt. eigenvalues --   -0.02225  -0.01955  -0.01095  -0.00803  -0.00608
 Alpha virt. eigenvalues --   -0.00247   0.00134   0.00265   0.01326   0.01674
 Alpha virt. eigenvalues --    0.02138   0.02206   0.02573   0.02680   0.03015
 Alpha virt. eigenvalues --    0.03167   0.04099   0.04144   0.04543   0.05024
 Alpha virt. eigenvalues --    0.05104   0.05391   0.05660   0.06092   0.07033
 Alpha virt. eigenvalues --    0.07965   0.08565   0.08909   0.09842   0.10000
 Alpha virt. eigenvalues --    0.10682   0.10835   0.11420   0.12172   0.12731
 Alpha virt. eigenvalues --    0.12827   0.12952   0.13702   0.13982   0.14409
 Alpha virt. eigenvalues --    0.14814   0.15035   0.15236   0.16204   0.16326
 Alpha virt. eigenvalues --    0.16828   0.17647   0.17985   0.18872   0.19409
 Alpha virt. eigenvalues --    0.20063   0.20464   0.21056   0.22504   0.22956
 Alpha virt. eigenvalues --    0.23777   0.24513   0.25008   0.25343   0.26120
 Alpha virt. eigenvalues --    0.26419   0.27169   0.27229   0.27517   0.28199
 Alpha virt. eigenvalues --    0.28660   0.28918   0.29980   0.30526   0.31349
 Alpha virt. eigenvalues --    0.31614   0.32048   0.32691   0.33504   0.33907
 Alpha virt. eigenvalues --    0.35435   0.35721   0.38681   0.39314   0.40084
 Alpha virt. eigenvalues --    0.41891   0.42449   0.43856   0.44710   0.46827
 Alpha virt. eigenvalues --    0.48420   0.49720   0.50998   0.52261   0.52570
 Alpha virt. eigenvalues --    0.55398   0.56361   0.59678   0.60798   0.62540
 Alpha virt. eigenvalues --    0.62884   0.63839   0.66330   0.66408   0.67653
 Alpha virt. eigenvalues --    0.67781   0.68555   0.69379   0.72071   0.73598
 Alpha virt. eigenvalues --    0.73845   0.74512   0.77339   0.78531   0.80067
 Alpha virt. eigenvalues --    0.83785   0.84453   0.85983   0.87496   0.87837
 Alpha virt. eigenvalues --    0.89315   0.90583   0.91877   0.92178   0.92881
 Alpha virt. eigenvalues --    0.93585   0.93962   0.94564   0.95167   0.96284
 Alpha virt. eigenvalues --    0.97332   0.97530   0.97625   0.97917   0.98568
 Alpha virt. eigenvalues --    0.98801   0.99266   0.99726   1.01366   1.03333
 Alpha virt. eigenvalues --    1.06354   1.10489   1.11266   1.11865   1.22314
 Alpha virt. eigenvalues --    1.22979   1.26133   1.30817   1.32530   1.34746
 Alpha virt. eigenvalues --    1.37319   1.38340   1.40196   1.45531   1.49958
 Alpha virt. eigenvalues --    1.50909   1.54219  11.19230
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.310910   0.326307  -0.075242  -0.011868  -0.002513   0.000483
     2  C    0.326307   5.259141   0.322321  -0.046315  -0.038634   0.000856
     3  C   -0.075242   0.322321   4.781065   0.485907   0.377428  -0.077822
     4  C   -0.011868  -0.046315   0.485907   5.404503  -0.050357  -0.203639
     5  N   -0.002513  -0.038634   0.377428  -0.050357   6.519766   0.404337
     6  C    0.000483   0.000856  -0.077822  -0.203639   0.404337   5.190458
     7  N   -0.000497   0.001276  -0.107549   0.395830  -0.090982   0.468854
     8  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
     9  C    0.000000   0.000000  -0.000001  -0.000011   0.000000   0.000001
    10  C    0.000000  -0.000001  -0.000006  -0.000108  -0.000001   0.000012
    11  C    0.000005   0.000000  -0.000127  -0.001482  -0.000054   0.000580
    12  N    0.000000   0.000000   0.000000  -0.000016   0.000000   0.000003
    13  C    0.000000   0.000000   0.000011   0.000293   0.000002  -0.000126
    14  N    0.000001  -0.000002  -0.000055   0.000123   0.000004  -0.000598
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000022
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000027
    17  C    0.000000   0.000000  -0.000002   0.000008  -0.000001  -0.000004
    18  C    0.000000  -0.000001  -0.000065   0.000076  -0.000085  -0.000157
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000034
    20  C    0.000000   0.000000   0.000000  -0.000018  -0.000002   0.000317
    21  N    0.000000   0.000001   0.000072  -0.000141   0.000069   0.003498
    22  H    0.373366  -0.027125   0.005597  -0.000060   0.000052  -0.000006
    23  H    0.375996  -0.037134  -0.002804   0.002263  -0.000239   0.000012
    24  H    0.375278  -0.035625  -0.003519   0.000422   0.002142   0.000088
    25  H   -0.035422   0.376664  -0.029662   0.000903   0.002756   0.000147
    26  H   -0.039046   0.360160  -0.016414   0.002468  -0.005529   0.000545
    27  H    0.000329  -0.002400  -0.013752   0.335221   0.002153   0.006478
    28  H    0.000258  -0.004241  -0.015817   0.008795   0.299288  -0.023017
    29  H   -0.000006  -0.000417  -0.004323   0.006032  -0.022509   0.325683
    30  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000004   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000004  -0.000006   0.000248   0.003697   0.000001  -0.000033
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000001
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000007  -0.000001   0.000001   0.000205
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    45  H    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000031
    46  O    0.000000   0.000000  -0.000058   0.000484   0.000003   0.000069
    47  H    0.000000   0.000000  -0.000021   0.001290  -0.000002  -0.000111
    48  H    0.000000   0.000000   0.000001  -0.000158   0.000000  -0.000002
    49  Mo   0.000297  -0.001991  -0.001935  -0.013042  -0.000431  -0.037596
               7          8          9         10         11         12
     1  C   -0.000497   0.000000   0.000000   0.000000   0.000005   0.000000
     2  C    0.001276   0.000000   0.000000  -0.000001   0.000000   0.000000
     3  C   -0.107549   0.000000  -0.000001  -0.000006  -0.000127   0.000000
     4  C    0.395830   0.000001  -0.000011  -0.000108  -0.001482  -0.000016
     5  N   -0.090982   0.000000   0.000000  -0.000001  -0.000054   0.000000
     6  C    0.468854   0.000000   0.000001   0.000012   0.000580   0.000003
     7  N    6.633307   0.000001  -0.000002   0.000081   0.001943   0.000003
     8  C    0.000001   5.311717   0.325362  -0.074627  -0.011987  -0.003334
     9  C   -0.000002   0.325362   5.260000   0.317042  -0.049713  -0.035746
    10  C    0.000081  -0.074627   0.317042   4.804790   0.490810   0.374401
    11  C    0.001943  -0.011987  -0.049713   0.490810   5.333160  -0.043704
    12  N    0.000003  -0.003334  -0.035746   0.374401  -0.043704   6.504794
    13  C   -0.000185   0.000369   0.001806  -0.078750  -0.204275   0.412623
    14  N   -0.004750  -0.000452   0.001177  -0.107641   0.400295  -0.090644
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000059   0.000000   0.000000  -0.000001   0.000018  -0.000005
    18  C   -0.000105  -0.000001  -0.000002  -0.000121   0.000022  -0.000138
    19  N    0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000372   0.000000   0.000000  -0.000004   0.000007  -0.000006
    21  N   -0.004478   0.000000   0.000001   0.000082  -0.000025   0.000050
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    31  H    0.000000   0.373268  -0.027214   0.005807  -0.000047   0.000033
    32  H    0.000000   0.376010  -0.036678  -0.002328   0.000552   0.001656
    33  H    0.000000  -0.035617   0.377421  -0.029838   0.001282   0.002363
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    35  H   -0.000508   0.000245  -0.001632  -0.015952   0.342029   0.002184
    36  H    0.000000   0.000169  -0.004422  -0.015065   0.008339   0.298681
    37  H    0.000000  -0.000005  -0.000402  -0.004021   0.006226  -0.021596
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    48  H    0.000109   0.000000   0.000000  -0.000006   0.000165   0.000000
    49  Mo   0.069511   0.000269  -0.002145  -0.003985  -0.015494  -0.001061
              13         14         15         16         17         18
     1  C    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000  -0.000002   0.000000   0.000000   0.000000  -0.000001
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     5  N    0.000002   0.000004   0.000000   0.000000  -0.000001  -0.000085
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     7  N   -0.000185  -0.004750   0.000000  -0.000001  -0.000059  -0.000105
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     9  C    0.001806   0.001177   0.000000   0.000000   0.000000  -0.000002
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    14  N    0.454646   6.647445  -0.000001  -0.000001   0.000078   0.000443
    15  C   -0.000025  -0.000001   5.285340   0.331551  -0.062481   0.006719
    16  C    0.000033  -0.000001   0.331551   5.216505   0.329753  -0.070676
    17  C   -0.000031   0.000078  -0.062481   0.329753   4.826322   0.494153
    18  C    0.000766   0.000443   0.006719  -0.070676   0.494153   5.425189
    19  N   -0.000050   0.000002   0.003525  -0.030391   0.360292  -0.054813
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    29  H    0.000000   0.000016  -0.000004   0.000000   0.000181   0.001027
    30  H    0.000026  -0.000060   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
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    36  H   -0.023544   0.004518   0.000000   0.000000   0.000000   0.000004
    37  H    0.321735  -0.010840  -0.000002  -0.000003   0.000095   0.000343
    38  H    0.000005   0.000000   0.373922  -0.033864  -0.006472   0.005488
    39  H    0.000001   0.000000   0.374198  -0.033787  -0.006426   0.005315
    40  H    0.000000   0.000000   0.367203  -0.022763   0.004066  -0.000345
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    42  H    0.000001   0.000000  -0.035998   0.367793  -0.022668   0.000205
    43  H    0.000054  -0.000181   0.001379  -0.001736  -0.015959   0.336089
    44  H   -0.000001   0.000000   0.000078  -0.002837  -0.015762   0.008650
    45  H   -0.000032   0.000000   0.000001  -0.000290  -0.003263   0.004755
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    48  H   -0.000054  -0.000124   0.000000   0.000000   0.000000  -0.000009
    49  Mo  -0.028562   0.080979   0.000865  -0.002252  -0.002599  -0.008923
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373366   0.375996   0.375278
     2  C    0.000000   0.000000   0.000001  -0.027125  -0.037134  -0.035625
     3  C    0.000000   0.000000   0.000072   0.005597  -0.002804  -0.003519
     4  C    0.000000  -0.000018  -0.000141  -0.000060   0.002263   0.000422
     5  N    0.000000  -0.000002   0.000069   0.000052  -0.000239   0.002142
     6  C   -0.000034   0.000317   0.003498  -0.000006   0.000012   0.000088
     7  N    0.000007  -0.000372  -0.004478   0.000000  -0.000061   0.000007
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
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    26  H    0.000000   0.000000   0.000000  -0.002186   0.003096  -0.003034
    27  H    0.000000   0.000000  -0.000007   0.000000  -0.000009   0.000002
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    29  H   -0.000009  -0.000010  -0.000137   0.000000   0.000000   0.000002
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    37  H   -0.000010   0.000148   0.000086   0.000000   0.000000   0.000000
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    44  H    0.300118  -0.023430   0.004728   0.000000   0.000000   0.000000
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    48  H    0.000000  -0.000014  -0.000023   0.000000   0.000000   0.000000
    49  Mo   0.000219  -0.041925   0.056927  -0.000049   0.000641   0.000128
              25         26         27         28         29         30
     1  C   -0.035422  -0.039046   0.000329   0.000258  -0.000006   0.000000
     2  C    0.376664   0.360160  -0.002400  -0.004241  -0.000417   0.000000
     3  C   -0.029662  -0.016414  -0.013752  -0.015817  -0.004323   0.000000
     4  C    0.000903   0.002468   0.335221   0.008795   0.006032  -0.000002
     5  N    0.002756  -0.005529   0.002153   0.299288  -0.022509   0.000000
     6  C    0.000147   0.000545   0.006478  -0.023017   0.325683   0.000000
     7  N    0.000187  -0.000208  -0.016861   0.004554  -0.011333   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.376487
     9  C    0.000000   0.000000   0.000001   0.000000   0.000000  -0.036508
    10  C    0.000000   0.000000   0.000080   0.000000   0.000000  -0.003774
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    25  H    0.475309  -0.023689   0.000780   0.000049   0.000001   0.000000
    26  H   -0.023689   0.492732   0.000054   0.000684  -0.000001   0.000000
    27  H    0.000780   0.000054   0.415181  -0.000055  -0.000048   0.000000
    28  H    0.000049   0.000684  -0.000055   0.359594   0.000825   0.000000
    29  H    0.000001  -0.000001  -0.000048   0.000825   0.410073   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.492425
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.018068
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.021541
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.002996
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.003057
    35  H    0.000001   0.000000   0.000296   0.000000   0.000000  -0.000038
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000014
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    48  H    0.000000   0.000000   0.000006   0.000000   0.000000   0.000000
    49  Mo   0.000415   0.000462   0.002269   0.000588   0.010027   0.000613
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000004   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000  -0.000006   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000248   0.000000
     4  C    0.000000   0.000000   0.000004   0.000000   0.003697   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000  -0.000033   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000508   0.000000
     8  C    0.373268   0.376010  -0.035617  -0.038949   0.000245   0.000169
     9  C   -0.027214  -0.036678   0.377421   0.360604  -0.001632  -0.004422
    10  C    0.005807  -0.002328  -0.029838  -0.016670  -0.015952  -0.015065
    11  C   -0.000047   0.000552   0.001282   0.002980   0.342029   0.008339
    12  N    0.000033   0.001656   0.002363  -0.005268   0.002184   0.298681
    13  C   -0.000005   0.000006   0.000110   0.000544   0.005587  -0.023544
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    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.018068  -0.021541  -0.002996   0.003057  -0.000038   0.000014
    31  H    0.439254  -0.018255  -0.002262  -0.002150   0.000001  -0.000017
    32  H   -0.018255   0.497775   0.002854  -0.002995   0.000005   0.000084
    33  H   -0.002262   0.002854   0.473683  -0.023744   0.000740   0.000047
    34  H   -0.002150  -0.002995  -0.023744   0.494517   0.000043   0.000960
    35  H    0.000001   0.000005   0.000740   0.000043   0.415973  -0.000058
    36  H   -0.000017   0.000084   0.000047   0.000960  -0.000058   0.359338
    37  H    0.000000   0.000001   0.000001  -0.000001  -0.000049   0.000791
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    46  O    0.000000   0.000000   0.000000   0.000000   0.000015   0.000000
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    48  H    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
    49  Mo  -0.000059   0.000176   0.000359   0.000406   0.003331   0.000573
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C   -0.000001   0.000001   0.000001   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000402   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.004021   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.006226   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.021596   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.321735   0.000005   0.000001   0.000000   0.000000   0.000001
    14  N   -0.010840   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C   -0.000002   0.373922   0.374198   0.367203  -0.035973  -0.035998
    16  C   -0.000003  -0.033864  -0.033787  -0.022763   0.368133   0.367793
    17  C    0.000095  -0.006472  -0.006426   0.004066  -0.022763  -0.022668
    18  C    0.000343   0.005488   0.005315  -0.000345   0.000421   0.000205
    19  N   -0.000010   0.000007   0.000004  -0.000072  -0.003714  -0.003707
    20  C    0.000148   0.000015   0.000012   0.000004   0.000655   0.000625
    21  N    0.000086   0.000003   0.000001  -0.000006  -0.000091  -0.000086
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000049   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000791   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.410349  -0.000001   0.000000   0.000000   0.000000   0.000000
    38  H   -0.000001   0.502186  -0.024217  -0.018946   0.003031  -0.003505
    39  H    0.000000  -0.024217   0.500756  -0.018751  -0.003511   0.003028
    40  H    0.000000  -0.018946  -0.018751   0.444052  -0.001661  -0.001649
    41  H    0.000000   0.003031  -0.003511  -0.001661   0.483867  -0.029462
    42  H    0.000000  -0.003505   0.003028  -0.001649  -0.029462   0.484235
    43  H   -0.000158   0.000037   0.000026   0.000003   0.000089   0.000093
    44  H    0.000000   0.000001   0.000001  -0.000002   0.000277   0.000239
    45  H    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Mo   0.009433   0.000558   0.000534  -0.000049   0.000317   0.000358
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000007   0.000000   0.000000  -0.000058  -0.000021   0.000001
     4  C   -0.000001   0.000000   0.000001   0.000484   0.001290  -0.000158
     5  N    0.000001   0.000000   0.000000   0.000003  -0.000002   0.000000
     6  C    0.000205  -0.000001  -0.000031   0.000069  -0.000111  -0.000002
     7  N   -0.000140   0.000000   0.000004  -0.000967  -0.000137   0.000109
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000002   0.000000   0.000000  -0.000076   0.000000  -0.000006
    11  C    0.000037   0.000000   0.000001  -0.000505  -0.000062   0.000165
    12  N   -0.000016   0.000000   0.000000   0.000001   0.000000   0.000000
    13  C    0.000054  -0.000001  -0.000032   0.000078   0.000000  -0.000054
    14  N   -0.000181   0.000000   0.000000  -0.000573   0.000012  -0.000124
    15  C    0.001379   0.000078   0.000001   0.000000   0.000000   0.000000
    16  C   -0.001736  -0.002837  -0.000290   0.000000   0.000000   0.000000
    17  C   -0.015959  -0.015762  -0.003263  -0.000009   0.000000   0.000000
    18  C    0.336089   0.008650   0.004755   0.000077  -0.000004  -0.000009
    19  N    0.001850   0.300118  -0.020528   0.000001   0.000000   0.000000
    20  C    0.006062  -0.023430   0.326821  -0.000239  -0.000012  -0.000014
    21  N   -0.017838   0.004728  -0.012571  -0.000587  -0.000008  -0.000023
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000  -0.000124  -0.000094   0.000006
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000340   0.000000   0.000005   0.000003   0.000001   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000001   0.000000   0.000000   0.000015   0.000001  -0.000004
    36  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000158   0.000000   0.000005   0.000004   0.000000   0.000001
    38  H    0.000037   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000026   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000003  -0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000089   0.000277   0.000000   0.000000   0.000000   0.000000
    42  H    0.000093   0.000239   0.000000   0.000000   0.000000   0.000000
    43  H    0.401320  -0.000054  -0.000058   0.000000   0.000000   0.000000
    44  H   -0.000054   0.355053   0.000830   0.000000   0.000000   0.000000
    45  H   -0.000058   0.000830   0.408252   0.000025  -0.000003  -0.000005
    46  O    0.000000   0.000000   0.000025   8.141144   0.265714   0.269843
    47  H    0.000000   0.000000  -0.000003   0.265714   0.312749  -0.027531
    48  H    0.000000   0.000000  -0.000005   0.269843  -0.027531   0.307756
    49  Mo   0.001942   0.000443   0.011496   0.080105  -0.015492  -0.016221
              49
     1  C    0.000297
     2  C   -0.001991
     3  C   -0.001935
     4  C   -0.013042
     5  N   -0.000431
     6  C   -0.037596
     7  N    0.069511
     8  C    0.000269
     9  C   -0.002145
    10  C   -0.003985
    11  C   -0.015494
    12  N   -0.001061
    13  C   -0.028562
    14  N    0.080979
    15  C    0.000865
    16  C   -0.002252
    17  C   -0.002599
    18  C   -0.008923
    19  N    0.000219
    20  C   -0.041925
    21  N    0.056927
    22  H   -0.000049
    23  H    0.000641
    24  H    0.000128
    25  H    0.000415
    26  H    0.000462
    27  H    0.002269
    28  H    0.000588
    29  H    0.010027
    30  H    0.000613
    31  H   -0.000059
    32  H    0.000176
    33  H    0.000359
    34  H    0.000406
    35  H    0.003331
    36  H    0.000573
    37  H    0.009433
    38  H    0.000558
    39  H    0.000534
    40  H   -0.000049
    41  H    0.000317
    42  H    0.000358
    43  H    0.001942
    44  H    0.000443
    45  H    0.011496
    46  O    0.080105
    47  H   -0.015492
    48  H   -0.016221
    49  Mo  12.814210
 Mulliken charges:
               1
     1  C   -0.598638
     2  C   -0.452834
     3  C    0.376517
     4  C   -0.321104
     5  N   -0.396664
     6  C   -0.059457
     7  N   -0.336477
     8  C   -0.598927
     9  C   -0.448940
    10  C    0.359870
    11  C   -0.263238
    12  N   -0.395148
    13  C   -0.056564
    14  N   -0.352309
    15  C   -0.609113
    16  C   -0.421112
    17  C    0.325381
    18  C   -0.301066
    19  N   -0.382345
    20  C   -0.079028
    21  N   -0.375559
    22  H    0.250915
    23  H    0.207969
    24  H    0.200135
    25  H    0.233897
    26  H    0.229906
    27  H    0.270954
    28  H    0.368196
    29  H    0.285264
    30  H    0.207813
    31  H    0.249712
    32  H    0.202672
    33  H    0.235423
    34  H    0.226877
    35  H    0.260750
    36  H    0.369590
    37  H    0.287870
    38  H    0.201753
    39  H    0.202814
    40  H    0.248916
    41  H    0.240383
    42  H    0.240498
    43  H    0.287286
    44  H    0.371670
    45  H    0.284586
    46  O   -0.754427
    47  H    0.463709
    48  H    0.466269
    49  Mo   1.045357
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.060380
     2  C    0.010970
     3  C    0.376517
     4  C   -0.050150
     5  N   -0.028467
     6  C    0.225807
     7  N   -0.336477
     8  C    0.061270
     9  C    0.013361
    10  C    0.359870
    11  C   -0.002488
    12  N   -0.025558
    13  C    0.231306
    14  N   -0.352309
    15  C    0.044370
    16  C    0.059769
    17  C    0.325381
    18  C   -0.013781
    19  N   -0.010675
    20  C    0.205558
    21  N   -0.375559
    46  O    0.175551
    49  Mo   1.045357
 Electronic spatial extent (au):  <R**2>=          10357.2721
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.9428    Y=             -1.1053    Z=             -3.6888  Tot=              4.8466
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -50.7363   YY=            -69.1050   ZZ=            -95.5844
   XY=              1.9322   XZ=             -1.1773   YZ=              0.1457
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             21.0723   YY=              2.7035   ZZ=            -23.7758
   XY=              1.9322   XZ=             -1.1773   YZ=              0.1457
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            190.9452  YYY=             93.1001  ZZZ=           -192.3166  XYY=            -97.9031
  XXY=            -81.6817  XXZ=             32.3162  XZZ=             22.3965  YZZ=            -52.7790
  YYZ=             43.4501  XYZ=             16.0782
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4426.4774 YYYY=          -3295.6146 ZZZZ=          -1449.6983 XXXY=            -72.6986
 XXXZ=            -35.7726 YYYX=             27.5630 YYYZ=            -16.1442 ZZZX=            112.5163
 ZZZY=             95.8743 XXYY=          -1452.2406 XXZZ=          -1177.8428 YYZZ=          -1012.0899
 XXYZ=            -26.7565 YYXZ=           -173.9928 ZZXY=             33.7452
 N-N= 2.052911279527D+03 E-N=-6.506721316356D+03  KE= 1.007121232289D+03
 1\1\GINC-LONG-70A4001LUX\FOpt\RB3LYP\LANL2DZ\C15H26Mo1N6O1(2+)\LONG\28
 -Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\2,1\C,-3.384
 2065949,-2.6481293487,3.0758496517\C,-3.2383641826,-3.1850068003,1.624
 5468902\C,-1.9965986726,-2.6797492282,0.9458246629\C,-1.7970142623,-1.
 6594565752,0.0330864467\N,-0.7118635718,-3.1673559027,1.2288715176\C,0
 .2139427756,-2.4592290753,0.5155593306\N,-0.4138725942,-1.517373866,-0
 .2287265293\C,-2.0460221123,4.2084978679,2.7006449885\C,-2.2075517822,
 4.3158058034,1.1589346612\C,-1.1995615308,3.4876249788,0.4122207078\C,
 -1.2563402939,2.1960136703,-0.0771298355\N,0.1113977955,3.9155618895,0
 .1466136588\C,0.8035040843,2.9176447913,-0.4746901144\N,-0.0049862001,
 1.8394328296,-0.6293441464\C,5.2266055072,0.2795336108,2.4354837598\C,
 5.7072464749,-0.0096842955,0.9978996842\C,4.5777166696,-0.1096949897,0
 .0078781083\C,3.2074783342,0.0202417727,0.15447446\N,4.7724452117,-0.3
 794329594,-1.3556347872\C,3.5635073288,-0.407446448,-1.9942907877\N,2.
 5757968618,-0.1660988248,-1.1012828149\H,-4.3092804772,-3.0297109731,3
 .5205886876\H,-3.426738878,-1.552834517,3.089674104\H,-2.5518338729,-2
 .9680219452,3.7152396247\H,-4.1079464386,-2.878214118,1.0332489708\H,-
 3.2407858864,-4.2833726723,1.6348199615\H,-2.5401303326,-1.0331825458,
 -0.4347303733\H,-0.5044596673,-3.9326254447,1.8615461582\H,1.277338841
 5,-2.6313232026,0.5505330566\H,-2.1660431685,3.1728670856,3.0394953168
 \H,-2.8082288855,4.8187308519,3.1966280416\H,-1.0637713154,4.567193187
 8,3.032621006\H,-3.2117783471,3.9825786851,0.8748332974\H,-2.131121641
 9,5.3671276206,0.850656606\H,-2.0879445879,1.5111535443,-0.0527891526\
 H,0.4846539724,4.8293617332,0.3815826427\H,1.8325213917,2.9885494308,-
 0.7877947036\H,4.6885404458,1.2336992111,2.4957647548\H,4.5731281833,-
 0.5184201698,2.8092199412\H,6.087117811,0.3433784553,3.1086221025\H,6.
 2822296555,-0.947009485,0.9863948905\H,6.4003932329,0.781775289,0.6777
 21397\H,2.6480809861,0.2308007314,1.0516781\H,5.6717950977,-0.53437092
 19,-1.799154781\H,3.4314419469,-0.6022854239,-3.0463950631\O,-0.562780
 0559,-0.4319146321,-3.2870177439\H,-0.913927557,-1.31267849,-3.5304453
 367\H,-0.6767436133,0.208286077,-4.0175127648\Mo,0.4929766389,-0.04298
 49335,-1.4294229387\\Version=ES64L-G09RevD.01\State=1-A\HF=-1057.92587
 28\RMSD=9.268e-09\RMSF=1.589e-06\Dipole=0.8275839,-0.3392815,-1.683992
 8\Quadrupole=13.4782212,2.2002891,-15.6785103,2.2543614,-7.9104838,-0.
 0227161\PG=C01 [X(C15H26Mo1N6O1)]\\@


 AN AIRPLANE IS A COLLECTION OF SPARE PARTS
 FLYING IN CLOSE FORMATION.
 Job cpu time:       0 days  4 hours 56 minutes 57.1 seconds.
 File lengths (MBytes):  RWF=     48 Int=      0 D2E=      0 Chk=      8 Scr=      1
 Normal termination of Gaussian 09 at Tue Apr 28 21:46:52 2020.
